| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L045641
BDB045641
|
BDBM50096122
CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(C)CC5)nc(C)n4)s3)cc2)no1
|
C25H29N9O2S 519.635000 |
ZJXBNNBYIKZSJP-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50096122; PubChem:CID122181800
|
Local ready
Direct docking supported
|
|
E3L045642
BDB045642
|
BDBM50096123
Cc1nc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C)on4)cc3)s2)cc(N2CCN(C)CC2)n1
|
C24H27N9O2S 505.608000 |
GKJQWSMDZOJDIN-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50096123; PubChem:CID88876318
|
Local ready
Direct docking supported
|
|
E3L045643
BDB045643
|
BDBM50096124
Cc1nc(Nc2ncc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)s2)cc(N2CCNCC2)n1
|
C25H25ClN8OS 521.050000 |
SSDXFFVYCHJSHO-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50096124; PubChem:CID88876306
|
Local ready
Direct docking supported
|
|
E3L045644
BDB045644
|
BDBM50096125
CCN1CCN(c2cc(Nc3ncc(-c4ccc(NC(=O)Nc5ccc(Cl)cc5)cc4)s3)nc(C)n2)CC1
|
C27H29ClN8OS 549.104000 |
GYQLUHTWPIEBEW-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50096125; PubChem:CID88876351
|
Local ready
Direct docking supported
|
|
E3L045645
BDB045645
|
BDBM50096142
CC(=O)Nc1cccc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)c1
|
C22H18N4O2 370.412000 |
DTXVXYKICRFJQO-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50096142; PubChem:CID122182313
|
Local ready
Direct docking supported
|
|
E3L045646
BDB045646
|
BDBM50096143
CC(=O)Nc1ccc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)cc1
|
C22H18N4O2 370.412000 |
SDKDVLKIBNGOOC-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50096143; PubChem:CID122182314
|
Local ready
Direct docking supported
|
|
E3L045647
BDB045647
|
BDBM50096144
NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccc(C(=O)N5CCCC5)cc4)cc3)nc12
|
C25H22N4O2 410.477000 |
RDJCULJUVAESMA-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50096144; PubChem:CID122182315
|
Local ready
Direct docking supported
|
|
E3L045648
BDB045648
|
BDBM50096145
CC(=O)Nc1ccc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)cn1
|
C21H17N5O2 371.400000 |
IDCCOLQNWZKEFQ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50096145; PubChem:CID122182317
|
Local ready
Direct docking supported
|
|
E3L045649
BDB045649
|
BDBM50096146
NC(=O)c1cccc2[nH]c(-c3ccc(-c4cncc(CN5CCCC5)c4)cc3)nc12
|
C24H23N5O 397.482000 |
RASNXSKKZKQLSV-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50096146; PubChem:CID122182318
|
Local ready
Direct docking supported
|
|
E3L045650
BDB045650
|
BDBM50096147
NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccc(OCCCN5CCCCC5)cc4)cc3)nc12
|
C28H30N4O2 454.574000 |
MDIRAJUGZDCFCD-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50096147; PubChem:CID122182319
|
Local ready
Direct docking supported
|
|
E3L045651
BDB045651
|
BDBM50096148
NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccc(OCCN5CCCCC5)cc4)cc3)nc12
|
C27H28N4O2 440.547000 |
OXWKBIIOEHMMPB-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50096148; PubChem:CID122182320
|
Local ready
Direct docking supported
|
|
E3L045652
BDB045652
|
BDBM50096149
NC(=O)c1cc(F)cc2[nH]c(-c3ccc(-c4ccc(NC(=O)C5CC5)cc4F)cc3F)nc12
|
C24H17F3N4O2 450.420000 |
WBYLPCYRGKFIOB-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50096149; PubChem:CID122182321
|
Local ready
Direct docking supported
|
|
E3L045653
BDB045653
|
BDBM50096150
CCC(=O)Nc1ccc(-c2ccc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)cc2)cc1
|
C23H19FN4O2 402.429000 |
GODKWHBVIMYRLT-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50096150; PubChem:CID122182322
|
Local ready
Direct docking supported
|
|
E3L045654
BDB045654
|
BDBM50096151
NC(=O)c1cc(F)cc2[nH]c(-c3ccc(-c4cccc(NC(=O)C5CC5)c4)cc3F)nc12
|
C24H18F2N4O2 432.430000 |
XABHJEQROUAOAK-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50096151; PubChem:CID122182323
|
Local ready
Direct docking supported
|
|
E3L045655
BDB045655
|
BDBM50096152
COc1cc(-c2ccc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)c(F)c2)ccc1NC(=O)C1CC1
|
C25H20F2N4O3 462.456000 |
CBCSBULXSUNMKF-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50096152; PubChem:CID122182324
|
Local ready
Direct docking supported
|
|
E3L045656
BDB045656
|
BDBM50096194
COc1cc(-c2ccc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)cc2)ccc1NC(=O)C1CC1
|
C25H21FN4O3 444.466000 |
UJPLYBTVXUJZKQ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50096194; PubChem:CID122182325
|
Local ready
Direct docking supported
|
|
E3L045657
BDB045657
|
BDBM50096198
CC(=O)Nc1ccccc1COc1ccc(-c2ccc(-c3nc4c(C(=O)O)cc(C)cc4[nH]3)cc2)cc1
|
C30H25N3O4 491.547000 |
HYHVMKYFYKNGPR-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50096198; PubChem:CID122182179
|
Local ready
Direct docking supported
|
|
E3L045658
BDB045658
|
BDBM50096200
CC(=O)Nc1ccc(COc2ccc(-c3ccc(-c4nc5c(C(=O)O)cc(C)cc5[nH]4)cc3)cc2)cc1
|
C30H25N3O4 491.547000 |
TVWOQSNTZUUFGW-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50096200; PubChem:CID122182181
|
Local ready
Direct docking supported
|
|
E3L045659
BDB045659
|
BDBM50096203
NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccc(N)nc4)cc3)nc12
|
C19H15N5O 329.363000 |
AUILCXFDUGTONP-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50096203; PubChem:CID122182187
|
Local ready
Direct docking supported
|
|
E3L045660
BDB045660
|
BDBM50096204
NC(=O)c1cccc2[nH]c(-c3ccc(-c4cncc(C(=O)N5CCCC5)c4)cc3)nc12
|
C24H21N5O2 411.465000 |
ISVNQHKKOBCTGS-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50096204; PubChem:CID122182188
|
Local ready
Direct docking supported
|