| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L045101
BDB045101
|
BDBM50059593
CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CN(CC)C1)C2c1ccc(Sc2nc3ccccc3[nH]2)o1
|
C26H25N5O4S 503.584000 |
CPFWYOIIPHITHV-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50059593; PubChem:CID118725523
|
Local ready
Direct docking supported
|
|
E3L045102
BDB045102
|
BDBM50059594
CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3cccnc3[nH]2)o1
|
C24H21N5O4S 475.530000 |
OTYSGQZTYQYLDD-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50059594; PubChem:CID59825699
|
Local ready
Direct docking supported
|
|
E3L045103
BDB045103
|
BDBM50059595
CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3cc(Cl)ccc3[nH]2)o1
|
C25H21ClN4O4S 508.987000 |
FGUXNPZAGDXHPG-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50059595; PubChem:CID59825772
|
Local ready
Direct docking supported
|
|
E3L045104
BDB045104
|
BDBM50059596
O=C1CCCC2=C1C(c1ccc(Sc3nc4ccccc4[nH]3)o1)c1c[nH]c(C(=O)O)c1N2
|
C23H18N4O4S 446.488000 |
WRNRMZJJSTUZHL-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50059596; PubChem:CID67378360
|
Local ready
Direct docking supported
|
|
E3L045105
BDB045105
|
Indolocarbazole nitrogen derivative
CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
|
C28H26N4O3 466.541000 |
HKSZLNNOFSGOKW-ZGQXJOJZSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50059889; PubChem:CID44299148
|
Local ready
Direct docking supported
|
|
E3L045106
BDB045106
|
BDBM50060017
CS(=O)(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
|
C25H29N5O5S2 543.671000 |
ROHIQEZPGXXMND-HSZRJFAPSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50060017; PubChem:CID10816339
|
Local ready
Direct docking supported
|
|
E3L045107
BDB045107
|
BDBM50060019
Cc1c(C)c(S(=O)(=O)N[C@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c2c1OC(C)(C)CC2
|
C29H41N5O6S2 619.810000 |
ONUNOWVVELQNRN-XMMPIXPASA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50060019; PubChem:CID44335624
|
Local ready
Direct docking supported
|
|
E3L045108
BDB045108
|
BDBM50060023
N=C(N)c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C=O)CC2)c1
|
C25H27N5O4S 493.589000 |
CCIUEYWVRCQMRD-HSZRJFAPSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50060023; PubChem:CID10624997
|
Local ready
Direct docking supported
|
|
E3L045109
BDB045109
|
BDBM50060024
N=C(N)c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(CCO)CC2)c1
|
C26H31N5O4S 509.632000 |
SVQXGJDWUSQUPO-XMMPIXPASA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50060024; PubChem:CID10815545
|
Local ready
Direct docking supported
|
|
E3L045110
BDB045110
|
BDBM50060029
CC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
|
C26H29N5O4S 507.616000 |
ZUWBXGHMVKDMQO-XMMPIXPASA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50060029; PubChem:CID10696955
|
Local ready
Direct docking supported
|
|
E3L045111
BDB045111
|
BDBM50060031
CN1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
|
C25H29N5O3S 479.606000 |
NRTKDGANVXKTQD-HSZRJFAPSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50060031; PubChem:CID10648370
|
Local ready
Direct docking supported
|
|
E3L045112
BDB045112
|
BDBM50060035
CN(C)C(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
|
C27H32N6O4S 536.658000 |
AMRRXWBRMUATPJ-XMMPIXPASA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50060035; PubChem:CID10578280
|
Local ready
Direct docking supported
|
|
E3L045113
BDB045113
|
BDBM50060046
CC1(C)C2CCC1(CCS(=O)(=O)N[C@H](Cc1cccc(C(=N)N)c1)C(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)C2
|
C26H39N5O6S2 581.761000 |
JNPJLUMJGJWVKP-QLSBTUPBSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50060046; PubChem:CID44335601
|
Local ready
Direct docking supported
|
|
E3L045114
BDB045114
|
BDBM50060676
COc1ccc(OC)c2c1CCN1C(=O)c3ccccc3C21O
|
C18H17NO4 311.337000 |
MTFONUQQGGUXIO-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50060676; PubChem:CID56641533
|
Local ready
Direct docking supported
|
|
E3L045115
BDB045115
|
BDBM50060677
Cc1ccc2c(c1)CCN1C(=O)c3ccccc3C21O
|
C17H15NO2 265.312000 |
TYGRLQCEEQQXHM-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50060677; PubChem:CID56641534
|
Local ready
Direct docking supported
|
|
E3L045116
BDB045116
|
BDBM50060678
O=C1c2ccccc2C2(O)c3ccc(Br)cc3CCN12
|
C16H12BrNO2 330.181000 |
LVDCZNLRGFITMY-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50060678; PubChem:CID56641536
|
Local ready
Direct docking supported
|
|
E3L045117
BDB045117
|
BDBM50060696
COc1ccc2c(c1OC)CCN1C(=O)CCCC21
|
C15H19NO3 261.321000 |
AAZLWQFGWZWJMK-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50060696; PubChem:CID118726258
|
Local ready
Direct docking supported
|
|
E3L045118
BDB045118
|
BDBM50060697
COc1cc2c(cc1O)C1(O)c3ccccc3C(=O)N1CC2
|
C17H15NO4 297.310000 |
QDNPXRZHFSFVJG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50060697; PubChem:CID101897062
|
Local ready
Direct docking supported
|
|
E3L045119
BDB045119
|
BDBM50060698
COc1ccc2c(c1)CCN1C(=O)c3ccccc3C21O
|
C17H15NO3 281.311000 |
BALDTJMJEIRONH-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50060698; PubChem:CID46918686
|
Local ready
Direct docking supported
|
|
E3L045120
BDB045120
|
BDBM50060701
COc1ccc2c(c1OC)CCN1C(=O)c3ccccc3C21O
|
C18H17NO4 311.337000 |
ODHKDHSOPMWCFO-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50060701; PubChem:CID46918658
|
Local ready
Direct docking supported
|