| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L045661
BDB045661
|
BDBM50096206
Cc1cc(C(N)=O)c2nc(-c3ccc(-c4ccc(C(=O)N5CCCC5)nc4)cc3)[nH]c2c1
|
C25H23N5O2 425.492000 |
ZRIJWVHRWKQLIG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50096206; PubChem:CID122182311
|
Local ready
Direct docking supported
|
|
E3L045662
BDB045662
|
BDBM50096207
CC(=O)Nc1ccccc1-c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
|
C22H18N4O2 370.412000 |
UPOPLMRHMSSHQV-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50096207; PubChem:CID122182312
|
Local ready
Direct docking supported
|
|
E3L045663
BDB045663
|
BDBM50096208
NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccc(C(=O)N5CCCC5)nc4)cc3)nc12
|
C24H21N5O2 411.465000 |
FGYMYGOISDHDDF-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50096208; PubChem:CID122182310
|
Local ready
Direct docking supported
|
|
E3L045664
BDB045664
|
BDBM50096228
CN1CC[C@H](c2cc(Nc3ccnc(N(C)Cc4ccc5[nH]cnc5c4Cl)n3)n[nH]2)C1=O
|
C21H22ClN9O 451.922000 |
CYXJGDDHTZEOTA-CYBMUJFWSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50096228; PubChem:CID122182484
|
Local ready
Direct docking supported
|
|
E3L045665
BDB045665
|
BDBM50096229
CN1CC[C@H](c2cc(Nc3ccnc(N(C)C[C@H]4CC[C@H](N)CC4)n3)n[nH]2)C1=O
|
C20H30N8O 398.515000 |
ZDSMRCALKWRRFK-RBSFLKMASA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50096229
|
Local ready
Direct docking supported
|
|
E3L045666
BDB045666
|
BDBM50096230
CCN(C[C@H]1CC[C@H](N)CC1)c1nccc(Nc2cc([C@H]3CCN(C)C3=O)[nH]n2)n1
|
C21H32N8O 412.542000 |
XQFLBDFFGHEFGF-BZUAXINKSA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50096230
|
Local ready
Direct docking supported
|
|
E3L045667
BDB045667
|
BDBM50096231
CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
|
C19H19ClN8 394.870000 |
LDWBULFGVRAVMR-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50096231; PubChem:CID71528975
|
Local ready
Direct docking supported
|
|
E3L045668
BDB045668
|
BDBM50096232
Clc1c(CNc2nccc(Nc3cc(C4CCCO4)[nH]n3)n2)ccc2[nH]cnc12
|
C19H19ClN8O 410.869000 |
HQXOLFDJJIERLJ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50096232; PubChem:CID89766055
|
Local ready
Direct docking supported
|
|
E3L045669
BDB045669
|
BDBM50096233
CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CCC(=O)C3)[nH]n2)n1
|
C21H21ClN8O 436.907000 |
GIAAJPPEMQIXPQ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50096233; PubChem:CID122182198
|
Local ready
Direct docking supported
|
|
E3L045670
BDB045670
|
BDBM50096234
COCC(C)c1cc(Nc2ccnc(N(C)Cc3ccc4[nH]cnc4c3Cl)n2)n[nH]1
|
C20H23ClN8O 426.912000 |
SIXQNSLYMZXLPF-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50096234; PubChem:CID122182199
|
Local ready
Direct docking supported
|
|
E3L045671
BDB045671
|
BDBM50096235
CC(=O)N(C)Cc1cc(Nc2ccnc(N(C)Cc3ccc4[nH]cnc4c3Cl)n2)n[nH]1
|
C20H22ClN9O 439.911000 |
QWEVDRWHPRYUQT-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50096235; PubChem:CID122182482
|
Local ready
Direct docking supported
|
|
E3L045672
BDB045672
|
BDBM50096236
CN1CC[C@@H](c2cc(Nc3ccnc(N(C)Cc4ccc5[nH]cnc5c4Cl)n3)n[nH]2)C1=O
|
C21H22ClN9O 451.922000 |
CYXJGDDHTZEOTA-ZDUSSCGKSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50096236; PubChem:CID122182483
|
Local ready
Direct docking supported
|
|
E3L045673
BDB045673
|
BDBM50096237
CN1CC[C@H](c2cc(Nc3ccnc(NC[C@H]4CC[C@H](N)CC4)n3)n[nH]2)C1=O
|
C19H28N8O 384.488000 |
DUAHIAQDKDZLFG-MGPQQGTHSA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50096237
|
Local ready
Direct docking supported
|
|
E3L045674
BDB045674
|
BDBM50096238
CN1CCCC(c2cc(Nc3ccnc(N(C)C[C@H]4CC[C@H](N)CC4)n3)n[nH]2)C1=O
|
C21H32N8O 412.542000 |
JZPCVBMXZYZXRZ-MRJYIUEKSA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50096238
|
Local ready
Direct docking supported
|
|
E3L045675
BDB045675
|
BDBM50096239
CCN1CC[C@H](c2cc(Nc3ccnc(N(C)C[C@H]4CC[C@H](N)CC4)n3)n[nH]2)C1=O
|
C21H32N8O 412.542000 |
OFBJDUJZLIENIO-BZUAXINKSA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50096239
|
Local ready
Direct docking supported
|
|
E3L045676
BDB045676
|
BDBM50096240
C[C@H]1CN(C)C(=O)[C@@H]1c1cc(Nc2ccnc(N(C)C[C@H]3CC[C@H](N)CC3)n2)n[nH]1
|
C21H32N8O 412.542000 |
YPUMLBGKHOOAGO-XLPNERPQSA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50096240
|
Local ready
Direct docking supported
|
|
E3L045677
BDB045677
|
BDBM50096241
CN1CC(C)(C)C(c2cc(Nc3ccnc(N(C)C[C@H]4CC[C@H](N)CC4)n3)n[nH]2)C1=O
|
C22H34N8O 426.569000 |
DKEUOXSDCJEDEV-VNHLFDKOSA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50096241
|
Local ready
Direct docking supported
|
|
E3L045678
BDB045678
|
Ly-3009120
CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
|
C23H29FN6O 424.524000 |
HHCBMISMPSAZBF-UHFFFAOYSA-N | P51617, Q13233 | Mitogen-activated protein kinase kinase kinase 1, Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50096279; PubChem:CID71721540
|
Local ready
Direct docking supported
|
|
E3L045679
BDB045679
|
Bardoxolone
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
|
C31H41NO4 491.672000 |
TXGZJQLMVSIZEI-UQMAOPSPSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50096348; PubChem:CID400010
|
Local ready
Direct docking supported
|
|
E3L045680
BDB045680
|
Wedelolactone
COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21
|
C16H10O7 314.249000 |
XQDCKJKKMFWXGB-UHFFFAOYSA-N | O75530 | Polycomb protein EED |
BindingDB, PubChem
BindingDB:BDBM50096619; PubChem:CID5281813
|
Local ready
Direct docking supported
|