| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L056461
BDB056461
|
BDBM50444031
CC(NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc(-n2ccnc2)cc1
|
C22H21N5O2 387.443000 |
CXFUNVLSNZEBDZ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50444031; PubChem:CID135670654
|
Local ready
Direct docking supported
|
|
E3L056462
BDB056462
|
BDBM50444032
CC(NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc(S(N)(=O)=O)cc1
|
C19H20N4O4S 400.460000 |
HHRFLQNTWASYFZ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50444032; PubChem:CID135893474
|
Local ready
Direct docking supported
|
|
E3L056463
BDB056463
|
BDBM50444033
O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H](CO)Cc1ccccc1
|
C20H21N3O3 351.406000 |
PKPIHOLUWUTPLW-HNNXBMFYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50444033; PubChem:CID135566842
|
Local ready
Direct docking supported
|
|
E3L056464
BDB056464
|
BDBM50444034
CC[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1
|
C20H21N3O2 335.407000 |
YAXDRRKYLDEMKO-INIZCTEOSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50444034; PubChem:CID135566841
|
Local ready
Direct docking supported
|
|
E3L056465
BDB056465
|
BDBM50444035
O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CCc2ccccc21
|
C20H19N3O2 333.391000 |
LFKGAPOWIHFKHP-KRWDZBQOSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50444035; PubChem:CID135901559
|
Local ready
Direct docking supported
|
|
E3L056466
BDB056466
|
BDBM50444036
O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@@H]1CCc2ccccc21
|
C20H19N3O2 333.391000 |
LFKGAPOWIHFKHP-QGZVFWFLSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50444036; PubChem:CID135901558
|
Local ready
Direct docking supported
|
|
E3L056467
BDB056467
|
BDBM50444541
Cc1cccc2c(=O)[nH]c(-c3ccc(CNC(=O)OCc4ccccc4)cc3)nc12
|
C24H21N3O3 399.450000 |
ATLOZOFUVNDOGJ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50444541; PubChem:CID136215774
|
Local ready
Direct docking supported
|
|
E3L056468
BDB056468
|
2-(4-fluorophenyl)-8-methyl-3H-quinazolin-4-one
Cc1cccc2c(=O)[nH]c(-c3ccc(F)cc3)nc12
|
C15H11FN2O 254.264000 |
ZUBOEZVHUJULCK-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50444542; PubChem:CID136215773
|
Local ready
Direct docking supported
|
|
E3L056469
BDB056469
|
2-(4-Bromophenyl)-8-methylquinazolin-4(3h)-one
Cc1cccc2c(=O)[nH]c(-c3ccc(Br)cc3)nc12
|
C15H11BrN2O 315.170000 |
RVVUDOUAVPTCLH-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50444543; PubChem:CID136215897
|
Local ready
Direct docking supported
|
|
E3L056470
BDB056470
|
2-(4-chlorophenyl)-8-methyl-3H-quinazolin-4-one
Cc1cccc2c(=O)[nH]c(-c3ccc(Cl)cc3)nc12
|
C15H11ClN2O 270.719000 |
GNYGUGSAEOIONU-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50444544; PubChem:CID136215772
|
Local ready
Direct docking supported
|
|
E3L056471
BDB056471
|
8-Methyl-2-(4-Methylphenyl)-3,4-Dihydroquinazolin-4-One
Cc1ccc(-c2nc3c(C)cccc3c(=O)[nH]2)cc1
|
C16H14N2O 250.301000 |
VKQCBCMAFAIWOE-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50444545; PubChem:CID135566969
|
Local ready
Direct docking supported
|
|
E3L056472
BDB056472
|
BDBM50444583
CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
|
C26H29N5O2 443.551000 |
QTAONPFQLNZKSD-XJABCFGWSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50444583
|
Local ready
Direct docking supported
|
|
E3L056473
BDB056473
|
BDBM50444584
CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(C#N)c3)CC2)[C@H]1c1ccccc1
|
C23H26N4O2 390.487000 |
SOHHQHWGZGODEC-YSSFQJQWSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50444584
|
Local ready
Direct docking supported
|
|
E3L056474
BDB056474
|
BDBM50444585
CC1(C)OC(=O)N(c2ccc(-c3cnc(N)c(-c4ncccn4)c3)cc2)[C@H]1c1ccccc1
|
C26H23N5O2 437.503000 |
BGDLETKJFQIBLX-QFIPXVFZSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50444585; PubChem:CID72193935
|
Local ready
Direct docking supported
|
|
E3L056475
BDB056475
|
BDBM50444593
CC(C)n1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21
|
C28H30N6O3 498.587000 |
PCTRLDFLNMQXLS-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50444593; PubChem:CID72708901
|
Local ready
Direct docking supported
|
|
E3L056476
BDB056476
|
BDBM50444594
Cn1cc(C2=C(c3nn(CCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21
|
C25H24N6O3 456.506000 |
BDYUCALGCSDPCI-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50444594; PubChem:CID72708899
|
Local ready
Direct docking supported
|
|
E3L056477
BDB056477
|
BDBM50444595
Cn1cc(C2=C(c3nn(CCn4ccnc4)c4ncccc34)C(=O)NC2=O)c2ccccc21
|
C24H19N7O2 437.463000 |
RGWHOJFTCGCLER-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50444595; PubChem:CID45270051
|
Local ready
Direct docking supported
|
|
E3L056478
BDB056478
|
Aminoquinuride
Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
|
C21H20N6O 372.432000 |
HOUSDILKOJMENG-UHFFFAOYSA-N | P62873 | Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1 |
BindingDB, PubChem
BindingDB:BDBM50444748; PubChem:CID71166
|
Local ready
Direct docking supported
|
|
E3L056479
BDB056479
|
BDBM50445037
[C]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][C][C][N])C(=O)[N][C@@H]([C]OP([O])([O])=O)C(=O)[N][C@H](C(=O)[N][C]C(=O)[N][C]C(=O)[N][C@@H]([C][C][C][C]n1cc([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]2O[C@@H](n3cnc4c([N])ncnc43)[C@H]([O])[C@@H]2OP([O])([O])=O)nn1)C(=O)[N][C@@H]([C])C(=O)N1[C][C][C][C@H]1C(=O)[N][C@@H]([C][C][C][N]C([N])=[N])C(=O)[N][C@@H]([C][C][C][C][N])C([N])=O)[C@@H]([C])[O]
|
C78H19N31O34P4S 2090.156000 |
IPVDCPLKXYXKPA-VSTLQYSKSA-N | Q92831 | Histone acetyltransferase KAT2B |
BindingDB
BindingDB:BDBM50445037
|
Local ready
Direct docking supported
|
|
E3L056480
BDB056480
|
BDBM50445038
[C]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][C][C][N])C(=O)[N][C@@H]([C][O])C(=O)[N][C@H](C(=O)[N][C]C(=O)[N][C]C(=O)[N][C@@H]([C][C][C][C]n1cc([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]2O[C@@H](n3cnc4c([N])ncnc43)[C@H]([O])[C@@H]2OP([O])([O])=O)nn1)C(=O)[N][C@@H]([C])C(=O)N1[C][C][C][C@H]1C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C@@H]([C][C][C][C][N])C([N])=O)[C@@H]([C])[O]
|
C78H19N31O31P3S 2011.185000 |
UUZMJBPYIHKLMU-VSTLQYSKSA-N | Q92831 | Histone acetyltransferase KAT2B |
BindingDB
BindingDB:BDBM50445038
|
Local ready
Direct docking supported
|