| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L017441
BDB017441
|
BDBM408646
COc1ccc2c(c1)[C@]1(CC1c1ccc3c(/C=C/c4ccc(CN5CCCCC5)nc4)n[nH]c3c1)C(=O)N2
|
C31H31N5O2 505.622000 |
LLWIMNNGCHBSEF-LTZGYTCSSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM408646; PubChem:CID58486163
|
Local ready
Direct docking supported
|
|
E3L017442
BDB017442
|
BDBM408647
O=C1Nc2ccccc2[C@]12CC2c1ccc2c(/C=C/c3ccc(CN4CCCCC4)nc3)n[nH]c2c1
|
C30H29N5O 475.596000 |
UKLKLYDMCXCYEN-CZGVRFRSSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM408647; PubChem:CID68225692
|
Local ready
Direct docking supported
|
|
E3L017443
BDB017443
|
US10364238, Example 2
COc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2N)c1F
|
C25H24FN5O3 461.497000 |
HICYNMRHZGAFMT-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM408666; PubChem:CID121365045
|
Local ready
Direct docking supported
|
|
E3L017444
BDB017444
|
BDBM408670
CN1CCN(c2ccc(-c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccc(N)cc56)ccc34)cc2)CC1
|
C28H28N6O 464.573000 |
COXPWOPDPFVJIT-FIPFOOKPSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM408670; PubChem:CID67954335
|
Local ready
Direct docking supported
|
|
E3L017445
BDB017445
|
BDBM408673
CN1C(=O)[C@@]2(CC2c2ccc3c(/C=C/c4ccc(N5CCNCC5)cc4)n[nH]c3c2)c2ccccc21
|
C30H29N5O 475.596000 |
AUTQBYZMUYBUBY-OMZXVKEQSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM408673; PubChem:CID58486198
|
Local ready
Direct docking supported
|
|
E3L017446
BDB017446
|
BDBM408675
O=C1Nc2ccccc2[C@]12CC2c1ccc2c(/C=C/c3ccc(N4CCNCC4)cc3)n[nH]c2c1
|
C29H27N5O 461.569000 |
FJXHOUJMCHOYIO-NKNSUZPCSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM408675; PubChem:CID58486355
|
Local ready
Direct docking supported
|
|
E3L017447
BDB017447
|
BDBM408677
CN1CCN(c2ccc(-c3n[nH]c4cc(C5C[C@@]56C(=O)N(C)c5ccccc56)ccc34)cn2)CC1
|
C28H28N6O 464.573000 |
SFKMVXYVNHAWJX-WNWQKLGWSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM408677; PubChem:CID58486266
|
Local ready
Direct docking supported
|
|
E3L017448
BDB017448
|
BDBM408679
CN1C(=O)[C@@]2(CC2c2ccc3c(/C=C/c4ccc(CN5CCCCC5)cc4)n[nH]c3c2)c2ccccc21
|
C32H32N4O 488.635000 |
SQKCYDHDGHQXPI-WDMGEQJCSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM408679; PubChem:CID89087616
|
Local ready
Direct docking supported
|
|
E3L017449
BDB017449
|
BDBM408680
COc1ccc2c(c1)[C@]1(CC1c1ccc3c(-c4ccc(N5CCN(C(C)C)CC5)cc4)n[nH]c3c1)C(=O)N2
|
C31H33N5O2 507.638000 |
CNRJLPBVPJZPSG-VXPBITRUSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM408680; PubChem:CID58486343
|
Local ready
Direct docking supported
|
|
E3L017450
BDB017450
|
BDBM408682
CCN1CCN(c2ccc(-c3n[nH]c4cc(C5C[C@@]56C(=O)Nc5ccc(OC)cc56)ccc34)cc2)CC1
|
C30H31N5O2 493.611000 |
DTPIGHJZEZDEAO-QNGSWNHHSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM408682; PubChem:CID67979019
|
Local ready
Direct docking supported
|
|
E3L017451
BDB017451
|
BDBM408684
COc1ccc2c(c1)[C@]1(CC1c1ccc3c(-c4ccc(N5CCN(C)CC5)cc4)n[nH]c3c1)C(=O)N2C
|
C30H31N5O2 493.611000 |
ZBJYNIYXEZKXSQ-QNGSWNHHSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM408684; PubChem:CID67978697
|
Local ready
Direct docking supported
|
|
E3L017452
BDB017452
|
BDBM408687
COc1ccc2c(c1)[C@]1(CC1c1ccc3c(-c4ccc(OCCN(C)C)cc4)n[nH]c3c1)C(=O)N2
|
C28H28N4O3 468.557000 |
TVJIKXZQJVMALM-WOKNPCPGSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM408687; PubChem:CID58486221
|
Local ready
Direct docking supported
|
|
E3L017453
BDB017453
|
BDBM408688
COc1ccc2c(c1)[C@]1(CC1c1ccc3c(-c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2C
|
C29H30N6O2 494.599000 |
BSISSVCNHKMOER-IZCXSWDTSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM408688; PubChem:CID58486179
|
Local ready
Direct docking supported
|
|
E3L017454
BDB017454
|
US10358436, Example A106
O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(c1)NNC2/C=C/c1ccc(CN2CC[C@@H](F)C2)cc1
|
C30H29FN4O 480.587000 |
JYOCZUDZDSGBRY-CGLLBODSSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM408690; PubChem:CID139331887
|
Local ready
Direct docking supported
|
|
E3L017455
BDB017455
|
US10358436, Example A117
COc1ccc2c(c1)[C@]1(CC1c1ccc3c(-c4ccc(N5CCC(O)CC5)nc4)n[nH]c3c1)C(=O)N2
|
C28H27N5O3 481.556000 |
UOUWRLIIMOCVBC-WNWQKLGWSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM408701; PubChem:CID67979025
|
Local ready
Direct docking supported
|
|
E3L017456
BDB017456
|
BDBM408703
COc1ccc2c(c1)[C@]1(CC1c1ccc3c(-c4ccc(N5CCC(N(C)C)CC5)cc4)n[nH]c3c1)C(=O)N2
|
C31H33N5O2 507.638000 |
AGNNSNNILSKINY-VXPBITRUSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM408703; PubChem:CID67978702
|
Local ready
Direct docking supported
|
|
E3L017457
BDB017457
|
BDBM408706
COc1ccc2c(c1)[C@]1(CC1c1ccc3c(-c4ccc(C5CCNCC5)cc4)n[nH]c3c1)C(=O)N2
|
C29H28N4O2 464.569000 |
UHQPNCNTQXXTHM-PEFOLFAWSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM408706; PubChem:CID58486363
|
Local ready
Direct docking supported
|
|
E3L017458
BDB017458
|
Sebetralstat
COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(OC)c1F
|
C26H26FN5O4 491.523000 |
KGMPDQIYDKKXRD-UHFFFAOYSA-N | P00748, P00797 | Renin, Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM408717; PubChem:CID121365142
|
Local ready
Direct docking supported
|
|
E3L017459
BDB017459
|
BDBM408721
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(C#Cc4ccc(C=O)cc4)n[nH]c3c1)C(=O)N2
|
C27H19N3O3 433.467000 |
MRILVVLHUYDCQR-CUNXSJBXSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM408721; PubChem:CID58486142
|
Local ready
Direct docking supported
|
|
E3L017460
BDB017460
|
BDBM408724
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(C#Cc4ccc(CN5CCOCC5)cc4)n[nH]c3c1)C(=O)N2
|
C31H28N4O3 504.590000 |
JIPPEWINYRYJQQ-HVNZXBJASA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM408724; PubChem:CID58486152
|
Local ready
Direct docking supported
|