| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L007301
BDB007301
|
BDBM167420
NC(=O)c1cc(F)cc2[nH]n(C3CCNCC3)c(=O)c12
|
C13H15FN4O2 278.287000 |
QSOQCQWTGJEJJX-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM167420; PubChem:CID71239674
|
Local ready
Direct docking supported
|
|
E3L007302
BDB007302
|
BDBM167421
Cn1c2cc(F)cc(C(N)=O)c2c(=O)n1C1CCNCC1
|
C14H17FN4O2 292.314000 |
LIGDLZRFUNWVFK-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM167421; PubChem:CID71240318
|
Local ready
Direct docking supported
|
|
E3L007303
BDB007303
|
BDBM167422
Cn1c2cc(F)cc(C(N)=O)c2c(=O)n1C1CCN(C2CCCCC2)CC1
|
C20H27FN4O2 374.460000 |
PQXUCBRUEQVEIZ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM167422; PubChem:CID71239709
|
Local ready
Direct docking supported
|
|
E3L007304
BDB007304
|
BDBM167423
NC(=O)c1cc(F)cc2[nH]n(C3CCN(C4CCCCC4)CC3)c(=O)c12
|
C19H25FN4O2 360.433000 |
OKBDXGNRRUXLQE-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM167423; PubChem:CID71239720
|
Local ready
Direct docking supported
|
|
E3L007305
BDB007305
|
BDBM167424
NC(=O)c1cccc2[nH]n(C3CCN(CC4CCCCC4)CC3)c(=O)c12
|
C20H28N4O2 356.470000 |
HTUDQMHOVIPNPF-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM167424; PubChem:CID71240140
|
Local ready
Direct docking supported
|
|
E3L007306
BDB007306
|
BDBM167425
Cn1c2cccc(C(N)=O)c2c(=O)n1C1CCN(CC2CCCCC2)CC1
|
C21H30N4O2 370.497000 |
HHODORPGMSMXQA-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM167425; PubChem:CID71239633
|
Local ready
Direct docking supported
|
|
E3L007307
BDB007307
|
BDBM167426
NC(=O)c1cccc2[nH]n(C3CCN(Cc4cccs4)CC3)c(=O)c12
|
C18H20N4O2S 356.451000 |
OLJDWQJXPVXMDC-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM167426; PubChem:CID71239785
|
Local ready
Direct docking supported
|
|
E3L007308
BDB007308
|
BDBM167427
Cn1c2cccc(C(N)=O)c2c(=O)n1C1CCN(CC2CC=CCC2)CC1
|
C21H28N4O2 368.481000 |
SBDYFIHZQFQZCK-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM167427; PubChem:CID71239784
|
Local ready
Direct docking supported
|
|
E3L007309
BDB007309
|
BDBM167428
NC(=O)c1cccc2[nH]n(C3CCN(CC4CC=CCC4)CC3)c(=O)c12
|
C20H26N4O2 354.454000 |
MHOBIUHIHRMJRE-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM167428; PubChem:CID71239685
|
Local ready
Direct docking supported
|
|
E3L007310
BDB007310
|
BDBM167429
NC(=O)c1cccc2[nH]n(C3CCN(Cc4ccco4)CC3)c(=O)c12
|
C18H20N4O3 340.383000 |
FRGMDGKFVLOUCT-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM167429; PubChem:CID71239666
|
Local ready
Direct docking supported
|
|
E3L007311
BDB007311
|
BDBM167430
Cn1c2cccc(C(N)=O)c2c(=O)n1C1CCN(Cc2cccs2)CC1
|
C19H22N4O2S 370.478000 |
TVMQVMPQEYUIGQ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM167430; PubChem:CID71607959
|
Local ready
Direct docking supported
|
|
E3L007312
BDB007312
|
BDBM167431
Cn1c2cccc(C(N)=O)c2c(=O)n1C1CCN(Cc2ccco2)CC1
|
C19H22N4O3 354.410000 |
SGRIRZRNZXPWOL-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM167431; PubChem:CID71239665
|
Local ready
Direct docking supported
|
|
E3L007313
BDB007313
|
US9073917, 1-inventive
CCc1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1cccc(Oc2nc3ccccc3[nH]2)c1
|
C26H24N4O2 424.504000 |
BRXHKUKMMZTVRE-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM167506; PubChem:CID70645389
|
Local ready
Direct docking supported
|
|
E3L007314
BDB007314
|
US9073917, 4-comparative
CCc1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1cccc(Sc2nc3ccccc3[nH]2)c1
|
C26H24N4OS 440.572000 |
CDQHQPMNSRRDJP-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM167507; PubChem:CID70645392
|
Local ready
Direct docking supported
|
|
E3L007315
BDB007315
|
BDBM167508
O=C1CCCC2=C1C(c1cccc(Oc3nc4ccccc4[nH]3)c1)c1c[nH]nc1N2
|
C23H19N5O2 397.438000 |
MTPMSKFDRZNUFI-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM167508; PubChem:CID136643780
|
Local ready
Direct docking supported
|
|
E3L007316
BDB007316
|
BDBM167509
O=C1CNCC2=C1C(c1cccc(Oc3nc4ccccc4[nH]3)c1)c1c[nH]nc1N2
|
C22H18N6O2 398.426000 |
KBNSMUBNIUALHR-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM167509; PubChem:CID136643781
|
Local ready
Direct docking supported
|
|
E3L007317
BDB007317
|
US9073917, 7-comparative
CCc1[nH]cc2c1NC1=C(C(=O)CC(C)(C)C1)C2c1cccc(Oc2nc3ccccc3[nH]2)c1
|
C28H28N4O2 452.558000 |
ZLODPJRHCQWJSX-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM167510; PubChem:CID70645395
|
Local ready
Direct docking supported
|
|
E3L007318
BDB007318
|
US9073917, 8-comparative
CCc1[nH]cc2c1NC1=C(C(=O)CC(C)(C)C1)C2c1cccc(Sc2nc3ccccc3[nH]2)c1
|
C28H28N4OS 468.626000 |
DUAVMQAFJJEDTP-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM167511; PubChem:CID70645396
|
Local ready
Direct docking supported
|
|
E3L007319
BDB007319
|
US9073917, 9-comparative
CCc1[nH]cc2c1NC1=C(C(=O)CNC1)C2c1cccc(Sc2nc3ccccc3[nH]2)c1
|
C25H23N5OS 441.560000 |
ZDDITUPJXGNNKU-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM167512; PubChem:CID70645397
|
Local ready
Direct docking supported
|
|
E3L007320
BDB007320
|
BDBM167513
CC1(C)CC(=O)C2=C(C1)Nc1n[nH]cc1C2c1cccc(Oc2nc3ccccc3[nH]2)c1
|
C25H23N5O2 425.492000 |
NNZRYGISYKGSCW-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM167513; PubChem:CID136643782
|
Local ready
Direct docking supported
|