| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L050021
BDB050021
|
BDBM50255360
O=C1NCCn2c(CCc3ccccc3)nc3cccc1c32
|
C18H17N3O 291.354000 |
KYJSWIHLMFXRJY-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50255360; PubChem:CID9857216
|
Local ready
Direct docking supported
|
|
E3L050022
BDB050022
|
2-(4-Methoxyphenyl)quinoline-8-carboxamide
COc1ccc(-c2ccc3cccc(C(N)=O)c3n2)cc1
|
C17H14N2O2 278.311000 |
HJJCORRFLXJIBM-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50255383; PubChem:CID25209058
|
Local ready
Direct docking supported
|
|
E3L050023
BDB050023
|
1-Oxo-3-phenylquinoline-8-carboxamide
NC(=O)c1cccc2cc(-c3ccccc3)c[n+]([O-])c12
|
C16H12N2O2 264.284000 |
CWDRIRHGOWGLEJ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50255384; PubChem:CID25209059
|
Local ready
Direct docking supported
|
|
E3L050024
BDB050024
|
BDBM50255411
CN(C)CCCOc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1
|
C21H24N4O2 364.449000 |
MTJCJUPJHXRBGL-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50255411; PubChem:CID10292240
|
Local ready
Direct docking supported
|
|
E3L050025
BDB050025
|
BDBM50255412
O=c1[nH]c(CCCN2CC=C(c3ccccc3)CC2)nc2c1CCC2
|
C21H25N3O 335.451000 |
AOSPJDMQDSTSHD-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50255412; PubChem:CID135960846
|
Local ready
Direct docking supported
|
|
E3L050026
BDB050026
|
BDBM50255413
CC1CCc2nc(CCCN3CC=C(c4ccccc4)CC3)[nH]c(=O)c2C1
|
C23H29N3O 363.505000 |
FHITVFDYWLZSRT-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50255413; PubChem:CID135960847
|
Local ready
Direct docking supported
|
|
E3L050027
BDB050027
|
BDBM50255501
O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(-c2ccnnc2)cc1
|
C22H21N5O4S 451.508000 |
RCKDOULNEPKJHM-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50255501; PubChem:CID44571000
|
Local ready
Direct docking supported
|
|
E3L050028
BDB050028
|
BDBM50255502
O=c1[nH]c2ccc(CCN3CC=C(c4ccccc4)CC3)cc2c2ccccc12
|
C26H24N2O 380.491000 |
WIWNWYBDOLZLDF-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50255502; PubChem:CID44571001
|
Local ready
Direct docking supported
|
|
E3L050029
BDB050029
|
BDBM50255522
[C][C]([C])[C][C@H]([N]C(=O)[C@H]([C][C]C([N])=O)[N]C(=O)[C@H]([C][C][C][C][N])[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@@H]1[C][C][C]N1C(=O)[C@H]([C])[N]C(=O)[C@H]([C][C][C][C][N]C(=O)[C]S[C][C][N]C(=O)[C][C][N]C(=O)[C@H]([O])C([C])([C])[C]OP([O])(=O)OP([O])(=O)O[C][C@H]1O[C@@H](n2cnc3c([N])ncnc32)[C@H]([O])[C@@H]1OP([O])([O])=O)[N]C(=O)[C][N]C(=O)[C][N]C(=O)[C@@H]([N]C(=O)[C@H]([C][O])[N]C(=O)[C@H]([C][C][C][C][N])[N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@H]([C])[N]C(=O)[C@@H]([N]C(=O)[C@H]([C][C]C([N])=O)[N]C(=O)[C@H]([C][C][C][C][N])[N]C(=O)[C@@H]([N]C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C@H]([C])[N]C([C])=O)[C@@H]([C])[O])[C@@H]([C])[O])[C@@H]([C])[O])C([O])=O
|
C116H28N42O45P3S 2854.738000 |
GUQVWURUSIGOAP-TYQSAAKESA-N | Q09472, Q92831 | Histone acetyltransferase KAT2B, Histone acetyltransferase p300 |
BindingDB
BindingDB:BDBM50255522
|
Local ready
Direct docking supported
|
|
E3L050030
BDB050030
|
BDBM50255524
CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
|
C107H188N43O40P3S 2841.931000 |
WGYLSWWCGVGLDP-GDMKKCQDSA-N | Q09472, Q92831 | Histone acetyltransferase p300, Histone acetyltransferase KAT2B |
BindingDB
BindingDB:BDBM50255524
|
Local ready
Direct docking supported
|
|
E3L050031
BDB050031
|
BDBM50255525
CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
|
C107H188N43O40P3S 2841.931000 |
YBLULPNQYVKGRD-GDMKKCQDSA-N | Q09472, Q92831 | Histone acetyltransferase KAT2B, Histone acetyltransferase p300 |
BindingDB
BindingDB:BDBM50255525
|
Local ready
Direct docking supported
|
|
E3L050032
BDB050032
|
BDBM50255526
CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
|
C107H188N43O40P3S 2841.931000 |
QWYCIFIBXBFIIB-GDMKKCQDSA-N | Q09472, Q92831 | Histone acetyltransferase p300, Histone acetyltransferase KAT2B |
BindingDB
BindingDB:BDBM50255526
|
Local ready
Direct docking supported
|
|
E3L050033
BDB050033
|
BDBM50255527
CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
|
C107H188N43O40P3S 2841.931000 |
FECYHHBVEVOILN-GDMKKCQDSA-N | Q09472, Q92831 | Histone acetyltransferase p300, Histone acetyltransferase KAT2B |
BindingDB
BindingDB:BDBM50255527
|
Local ready
Direct docking supported
|
|
E3L050034
BDB050034
|
BDBM50255528
[C]C(=O)[N][C@@H]([C][O])C(=O)[N][C]C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C]C(=O)[N][C@@H]([C][C][C][C][N]C(=O)[C]S[C][C][N]C(=O)[C][C][N]C(=O)[C@H]([O])C([C])([C])[C]OP([O])(=O)OP([O])(=O)O[C][C@H]1O[C@@H](n2cnc3c([N])ncnc32)[C@H]([O])[C@@H]1OP([O])([O])=O)C(=O)[N][C@@H]([C][C]C([N])=O)C(=O)[N][C]C(=O)[N][C]C(=O)[N][C@@H]([C][C][C][C][N])C(=O)[N][C@@H]([C])C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C@@H]([C])C(=O)[N][C@@H]([C][C][C][C][N])C(=O)[N][C@@H]([C])C(=O)[N][C@@H]([C][C][C][C][N])C(=O)[N][C@H](C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C@@H]([C][O])C(=O)[N][C@@H]([C][O])C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C@@H]([C])C([O])=O)[C@H]([C])[O]
|
C111H25N45O45P3S 2833.680000 |
COIRNJFILGSQRF-HJRXVMLTSA-N | Q09472, Q92831 | Histone acetyltransferase KAT2B, Histone acetyltransferase p300 |
BindingDB
BindingDB:BDBM50255528
|
Local ready
Direct docking supported
|
|
E3L050035
BDB050035
|
Ac-Lys(CoA)-NH2
CC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(N)=O
|
C31H53N10O19P3S 994.805000 |
YGZKIOPJGFQDSR-QGSWMBNESA-N | Q09472, Q92831 | Histone acetyltransferase KAT2B, Histone acetyltransferase p300 |
BindingDB, PubChem
BindingDB:BDBM50255529; PubChem:CID44571034
|
Local ready
Direct docking supported
|
|
E3L050036
BDB050036
|
BDBM50255572
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O
|
C25H29N9O7 567.563000 |
XOPDCDNHUYDKRE-UFRIGAJXSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50255572; PubChem:CID44571087
|
Local ready
Direct docking supported
|
|
E3L050037
BDB050037
|
BDBM50255573
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCNC(=O)CCC(=O)Nc2cccc3c2CNC3=O)[C@@H](O)[C@H]1O
|
C23H26N8O7 526.510000 |
JQKHGVSRKKBGRR-CKIDLJBISA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50255573; PubChem:CID44571088
|
Local ready
Direct docking supported
|
|
E3L050038
BDB050038
|
BDBM50255630
Cc1sc(-c2ccccc2)nc1C(=O)Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
|
C26H20N4O2S 452.539000 |
RQTHPFWQOJVNOJ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50255630; PubChem:CID44571133
|
Local ready
Direct docking supported
|
|
E3L050039
BDB050039
|
BDBM50255792
Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1
|
C17H15N3O 277.327000 |
WQKOQOZXZQJNRC-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50255792; PubChem:CID9814194
|
Local ready
Direct docking supported
|
|
E3L050040
BDB050040
|
BDBM50255793
CN1CCN(C(=O)c2cccc(-c3nc4cccc5c4n3CCNC5=O)c2)CC1
|
C22H23N5O2 389.459000 |
OYQFNAXNQDFONR-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50255793; PubChem:CID20779958
|
Local ready
Direct docking supported
|