| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L049781
BDB049781
|
BDBM50248411
Cc1oc(-c2ccccc2)nc1CCOc1ccc(-c2nn(-c3ccccc3)nc2C(=O)O)cc1
|
C27H22N4O4 466.497000 |
DWTWLIKCURZKRJ-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50248411; PubChem:CID23402831
|
Local ready
Direct docking supported
|
|
E3L049782
BDB049782
|
BDBM50248412
Cc1oc(-c2ccccc2)nc1CCOc1ccc(-c2nn(-c3ccccc3)nc2CC(=O)O)cc1
|
C28H24N4O4 480.524000 |
IAYVQXBDAKKDCF-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50248412; PubChem:CID44565006
|
Local ready
Direct docking supported
|
|
E3L049783
BDB049783
|
BDBM50248413
Cc1cc(Nc2ccnc(Nc3cccc(-c4nc5ccccc5s4)c3)n2)[nH]n1
|
C21H17N7S 399.483000 |
LQZVTJLMRRUWTJ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50248413; PubChem:CID44565013
|
Local ready
Direct docking supported
|
|
E3L049784
BDB049784
|
BDBM50248414
COc1cc2nc(Nc3cc(C)n[nH]3)nc(Nc3cccc(-c4nc5ccccc5s4)c3)c2cc1OC
|
C27H23N7O2S 509.595000 |
GEPKFPGFWUHVLZ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50248414; PubChem:CID44565014
|
Local ready
Direct docking supported
|
|
E3L049785
BDB049785
|
BDBM50248415
c1cc(Nc2ncnc3[nH]ccc23)cc(-c2nc3ccccc3s2)c1
|
C19H13N5S 343.415000 |
BMGGDZTXJBWQCN-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50248415; PubChem:CID44565015
|
Local ready
Direct docking supported
|
|
E3L049786
BDB049786
|
N-(3-(benzo[d]thiazol-2-yl)phenyl)-9H-purin-6-amine
c1cc(Nc2ncnc3nc[nH]c23)cc(-c2nc3ccccc3s2)c1
|
C18H12N6S 344.403000 |
SRCAIQMBBDVLGX-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50248416; PubChem:CID44565016
|
Local ready
Direct docking supported
|
|
E3L049787
BDB049787
|
BDBM50248463
Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nn(-c3ccccc3)nc2CC(=O)O)cc1
|
C29H26N4O4 494.551000 |
SEODTXMDIACADJ-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50248463; PubChem:CID44565059
|
Local ready
Direct docking supported
|
|
E3L049788
BDB049788
|
BDBM50248464
COc1cc2ncnc(Nc3ccc(N4Cc5ccccc5C4)cc3)c2cc1OC
|
C24H22N4O2 398.466000 |
YDFSDWFVXLJPNL-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50248464; PubChem:CID44565069
|
Local ready
Direct docking supported
|
|
E3L049789
BDB049789
|
BDBM50248720
CC(C)CCN1CCC(NC(=O)c2nc3c(C(N)=O)cccc3[nH]2)CC1
|
C19H27N5O2 357.458000 |
YBEILFFKFMVXAJ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50248720; PubChem:CID137635956
|
Local ready
Direct docking supported
|
|
E3L049790
BDB049790
|
BDBM50248721
NC(=O)c1cccc2[nH]c(C(=O)NC3CCN(C4CCCCC4)CC3)nc12
|
C20H27N5O2 369.469000 |
RDGBTLITXWRFQU-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50248721; PubChem:CID137635921
|
Local ready
Direct docking supported
|
|
E3L049791
BDB049791
|
BDBM50248722
CC(C)(C)OC(=O)N1CCC(N2CCC(NC(=O)c3nc4c(C(N)=O)cccc4[nH]3)CC2)CC1
|
C24H34N6O4 470.574000 |
GZLDWBHFXDGUMY-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50248722; PubChem:CID137645432
|
Local ready
Direct docking supported
|
|
E3L049792
BDB049792
|
2-N-piperidin-4-yl-1H-benzimidazole-2,4-dicarboxamide
NC(=O)c1cccc2[nH]c(C(=O)NC3CCNCC3)nc12
|
C14H17N5O2 287.323000 |
STQIYMZLUJSCRK-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50248723; PubChem:CID137637241
|
Local ready
Direct docking supported
|
|
E3L049793
BDB049793
|
BDBM50248724
CC(C)(C)CN1CCC(NC(=O)c2nc3c(C(N)=O)cc(F)cc3[nH]2)CC1
|
C19H26FN5O2 375.448000 |
RBANKGXIRGNBSA-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50248724; PubChem:CID137651431
|
Local ready
Direct docking supported
|
|
E3L049794
BDB049794
|
BDBM50248725
CCC(CC)N1CCC(NC(=O)c2nc3c(C(N)=O)cc(F)cc3[nH]2)CC1
|
C19H26FN5O2 375.448000 |
VRAZANPLLZKQMS-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50248725; PubChem:CID137646498
|
Local ready
Direct docking supported
|
|
E3L049795
BDB049795
|
BDBM50248726
NC(=O)c1cccc2[nH]c(C(=O)N3CCC(N)C3)nc12
|
C13H15N5O2 273.296000 |
WHEDMAICUFWICE-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50248726; PubChem:CID137654171
|
Local ready
Direct docking supported
|
|
E3L049796
BDB049796
|
BDBM50248727
CCCNC1CCN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)C1
|
C16H21N5O2 315.377000 |
QLQTUEDKHBEEJG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50248727; PubChem:CID137638776
|
Local ready
Direct docking supported
|
|
E3L049797
BDB049797
|
BDBM50248728
CCC(=O)NC1CCN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)C1
|
C16H19N5O3 329.360000 |
OUPXANVWMGEWCL-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50248728; PubChem:CID137634533
|
Local ready
Direct docking supported
|
|
E3L049798
BDB049798
|
BDBM50248729
CC(C)(C)OC(=O)N1CCC(NC2CCN(C(=O)c3nc4c(C(N)=O)cccc4[nH]3)C2)CC1
|
C23H32N6O4 456.547000 |
KYQACTVUMMREBC-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50248729; PubChem:CID137654119
|
Local ready
Direct docking supported
|
|
E3L049799
BDB049799
|
BDBM50248730
NC(=O)c1cccc2[nH]c(C(=O)N3CCC(NC4CCNCC4)C3)nc12
|
C18H24N6O2 356.430000 |
OZBWCCYLAWANAW-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50248730; PubChem:CID137634746
|
Local ready
Direct docking supported
|
|
E3L049800
BDB049800
|
BDBM50248731
NC(=O)c1cc(F)cc2[nH]c(C(=O)N3CCC(N)C3)nc12
|
C13H14FN5O2 291.286000 |
MUUFHIOSFYMTJG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50248731; PubChem:CID137651641
|
Local ready
Direct docking supported
|