| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L053961
BDB053961
|
BDBM50360940
NCCNC(=O)CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
|
C23H22N4O4 418.453000 |
PEHTWHDDEVJSAY-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50360940; PubChem:CID57390508
|
Local ready
Direct docking supported
|
|
E3L053962
BDB053962
|
BDBM50360941
O=C(CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4)NCCO
|
C23H21N3O5 419.437000 |
DOKCNMRMRWDCBT-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50360941; PubChem:CID57401023
|
Local ready
Direct docking supported
|
|
E3L053963
BDB053963
|
BDBM50360942
CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
|
C30H31N3O6 529.593000 |
LKLUUPJMKYFYIM-FQEVSTJZSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50360942
|
Local ready
Direct docking supported
|
|
E3L053964
BDB053964
|
BDBM50360943
O=C(CCC(=O)N1CCC[C@H]1C(=O)O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
|
C26H23N3O6 473.485000 |
AGCVABWMGPZWHO-KRWDZBQOSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50360943
|
Local ready
Direct docking supported
|
|
E3L053965
BDB053965
|
BDBM50360944
NC(=O)[C@@H]1CCCN1C(=O)CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
|
C26H24N4O5 472.501000 |
LANCNEJHKDHTPR-KRWDZBQOSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50360944; PubChem:CID57390509
|
Local ready
Direct docking supported
|
|
E3L053966
BDB053966
|
BDBM50360945
O=C1CCC(c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)=NN1
|
C21H16N4O3 372.384000 |
SQQOJVCBSPUCHM-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50360945
|
Local ready
Direct docking supported
|
|
E3L053967
BDB053967
|
BDBM50360946
CN1N=C(c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)CCC1=O
|
C22H18N4O3 386.411000 |
BTIURMAWMGWSQB-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50360946; PubChem:CID57397576
|
Local ready
Direct docking supported
|
|
E3L053968
BDB053968
|
BDBM50361088
CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4C)CCNC5=O)n3)c2)CC1
|
C24H26F3N7O2 501.513000 |
CYXABCVHENZAID-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50361088; PubChem:CID25210579
|
Local ready
Direct docking supported
|
|
E3L053969
BDB053969
|
BDBM50361089
CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4C)n3)c2)CC1
|
C22H24F3N7O2 475.475000 |
HGBZKLOZYQAERY-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50361089; PubChem:CID54759168
|
Local ready
Direct docking supported
|
|
E3L053970
BDB053970
|
BDBM50361090
CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4CC(F)(F)F)n3)c2)CC1
|
C23H23F6N7O2 543.472000 |
KZKAHLUAYFSINX-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50361090; PubChem:CID57403865
|
Local ready
Direct docking supported
|
|
E3L053971
BDB053971
|
BDBM50361091
Cn1cc(C(N)=O)cc1-c1ccnc(Nc2cc(N3CCNCC3)ccc2OC(F)(F)F)n1
|
C21H22F3N7O2 461.448000 |
NWYFEBANPAQUIZ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50361091; PubChem:CID57400314
|
Local ready
Direct docking supported
|
|
E3L053972
BDB053972
|
BDBM50361092
CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4CC(F)(F)F)CCNC5=O)n3)c2)CC1
|
C25H25F6N7O2 569.510000 |
WAQLLQUEYANORM-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50361092; PubChem:CID57398639
|
Local ready
Direct docking supported
|
|
E3L053973
BDB053973
|
BDBM50361093
CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4CCO)CCNC5=O)n3)c2)CC1
|
C25H28F3N7O3 531.539000 |
IOLZTNBOBLBSNG-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50361093; PubChem:CID57396885
|
Local ready
Direct docking supported
|
|
E3L053974
BDB053974
|
BDBM50361094
CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4CCO)n3)c2)CC1
|
C23H26F3N7O3 505.501000 |
QQIWAVQDVGCCQI-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50361094; PubChem:CID57391650
|
Local ready
Direct docking supported
|
|
E3L053975
BDB053975
|
BDBM50361095
CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4CCOC4CCCCO4)n3)c2)CC1
|
C28H34F3N7O4 589.619000 |
QSICZEGMHLTDAG-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50361095; PubChem:CID57395119
|
Local ready
Direct docking supported
|
|
E3L053976
BDB053976
|
BDBM50361096
CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4C)CCN(C(=O)OC(C)(C)C)C5=O)n3)c2)CC1
|
C29H34F3N7O4 601.630000 |
XZIWPAQTNPWRMB-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50361096
|
Local ready
Direct docking supported
|
|
E3L053977
BDB053977
|
5-(2-Amino-4-pyrimidinyl)-1H-pyrrole-3-carboxamide
NC(=O)c1c[nH]c(-c2ccnc(N)n2)c1
|
C9H9N5O 203.205000 |
LZHRODNGEZPNSC-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50361097; PubChem:CID57402115
|
Local ready
Direct docking supported
|
|
E3L053978
BDB053978
|
BDBM50361098
Cn1cc(C(N)=O)cc1-c1ccnc(Nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2OC(F)(F)F)n1
|
C26H30F3N7O4 561.565000 |
ZZEICTZAIFYWLM-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50361098; PubChem:CID57403866
|
Local ready
Direct docking supported
|
|
E3L053979
BDB053979
|
BDBM50361196
CN1CCC(COc2ccc3c(Nc4ccc(NC(=O)Nc5cccc(F)c5)cc4)ncnc3c2)CC1
|
C28H29FN6O2 500.578000 |
KCVMRCBFSCVBTH-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50361196; PubChem:CID56835147
|
Local ready
Direct docking supported
|
|
E3L053980
BDB053980
|
BDBM50361276
Cc1oc(/C=C/CCC(C)C)nc1CCOc1ccc2c(c1)CN(C(=O)/C=C/c1cccs1)[C@H](C(=O)O)C2
|
C30H34N2O5S 534.678000 |
HHURHDYWBZEIPI-ANYWBABBSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50361276; PubChem:CID57391733
|
Local ready
Direct docking supported
|