| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L045001
BDB045001
|
BDBM50053262
COC(=O)c1cccc(NC(=O)c2cc(-n3cc(-c4cc(OC)cc(OC)c4)nn3)ccc2O)c1
|
C25H22N4O6 474.473000 |
NAEAGLUMQZLQJC-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50053262; PubChem:CID101902488
|
Local ready
Direct docking supported
|
|
E3L045002
BDB045002
|
BDBM50053263
O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-n2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)ccc1O
|
C24H13F9N4O2 560.376000 |
DEPNDBFGYSQTGT-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50053263; PubChem:CID118710418
|
Local ready
Direct docking supported
|
|
E3L045003
BDB045003
|
BDBM50053264
N#Cc1ccc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)cc1
|
C23H14F3N5O2 449.392000 |
RLPINRPHYGIMFY-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50053264; PubChem:CID118710421
|
Local ready
Direct docking supported
|
|
E3L045004
BDB045004
|
BDBM50053269
COc1cc(OC)c(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)cc1Cl
|
C24H18ClF3N4O4 518.879000 |
QZTDTBNGPBWPRP-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50053269; PubChem:CID118710473
|
Local ready
Direct docking supported
|
|
E3L045005
BDB045005
|
BDBM50053270
O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-n2cc(-c3cccc(Cl)c3)nn2)ccc1O
|
C22H14ClF3N4O2 458.827000 |
PDQYEZOOPKFZLL-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50053270; PubChem:CID118710474
|
Local ready
Direct docking supported
|
|
E3L045006
BDB045006
|
BDBM50053299
COC(=O)c1ccc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)cc1
|
C24H17F3N4O4 482.418000 |
BOYNTOSXCWENKC-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50053299; PubChem:CID118710475
|
Local ready
Direct docking supported
|
|
E3L045007
BDB045007
|
BDBM50053300
Cc1cccc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)c1
|
C23H17F3N4O2 438.409000 |
ULYHOTNHXDNDAI-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50053300; PubChem:CID118710476
|
Local ready
Direct docking supported
|
|
E3L045008
BDB045008
|
BDBM50053301
O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-n2cc(-c3ccsc3)nn2)ccc1O
|
C20H13F3N4O2S 430.411000 |
OMYUXUYWURCKAG-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50053301; PubChem:CID118710480
|
Local ready
Direct docking supported
|
|
E3L045009
BDB045009
|
BDBM50053302
CC(=O)Nc1cccc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)c1
|
C24H18F3N5O3 481.434000 |
GGJCZPLBRALOLX-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50053302; PubChem:CID118710481
|
Local ready
Direct docking supported
|
|
E3L045010
BDB045010
|
BDBM50053303
COC(=O)c1cccc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nn2)c1
|
C24H17F3N4O4 482.418000 |
FLDLNYXMGZXDNZ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50053303; PubChem:CID118710482
|
Local ready
Direct docking supported
|
|
E3L045011
BDB045011
|
BDBM50053304
NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)C(c4ccsc4)N4CCCC4)cc23)c1
|
C23H23N5O3S2 481.603000 |
JBZRAEUHDPMQSF-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50053304; PubChem:CID101902999
|
Local ready
Direct docking supported
|
|
E3L045012
BDB045012
|
BDBM50053305
CCc1ccccc1C(C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1)N(C)C
|
C25H27N5O3S 477.590000 |
JAHXQCZCZURPTI-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50053305; PubChem:CID101903000
|
Local ready
Direct docking supported
|
|
E3L045013
BDB045013
|
BDBM50053620
[N]C([N])=Nc1ccccc1
|
C7H5N3 131.138000 |
ZOAGAHYTQDWGPT-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB
BindingDB:BDBM50053620
|
Local ready
Direct docking supported
|
|
E3L045014
BDB045014
|
BDBM50054540
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCCCOC)c(C(C)C)cc2F)C2CC2)C1
|
C31H50FN3O5 563.755000 |
JLQIFJGNKYLVFX-RBZQAINGSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50054540; PubChem:CID57790981
|
Local ready
Direct docking supported
|
|
E3L045015
BDB045015
|
BDBM50054632
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc3c(cc2F)OC(C)(C)C(=O)N3CCCOC)C2CC2)C1
|
C32H49FN4O6 604.764000 |
KWEKLBBAOWCVFI-YTFSRNRJSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50054632
|
Local ready
Direct docking supported
|
|
E3L045016
BDB045016
|
BDBM50054633
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCCCOC)c(C(C)C)cn2)C2CC2)C1
|
C30H50N4O5 546.753000 |
AGGLFFAESNTUFS-RBZQAINGSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50054633; PubChem:CID57790622
|
Local ready
Direct docking supported
|
|
E3L045017
BDB045017
|
BDBM50054634
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)c(OCCCOC)n2)C2CC2)C1
|
C30H50N4O5 546.753000 |
OVUGSPCSDXUBEX-RBZQAINGSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50054634; PubChem:CID57790561
|
Local ready
Direct docking supported
|
|
E3L045018
BDB045018
|
BDBM50054635
COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)N[C@@H](CO)CC(C)C)C2)C2CC2)c2ccccc21
|
C29H44N4O4 512.695000 |
WYBYIBFXOQXYOK-WMTXJRDZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50054635; PubChem:CID24875446
|
Local ready
Direct docking supported
|
|
E3L045019
BDB045019
|
BDBM50054636
COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)N[C@H](CCO)c3ccccc3)C2)C2CC2)c2ccccc21
|
C32H42N4O4 546.712000 |
LVNFXHICSIKQME-BOCWGRARSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50054636; PubChem:CID24875911
|
Local ready
Direct docking supported
|
|
E3L045020
BDB045020
|
BDBM50054637
COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)Nc3c(C)cccc3OC)C2)C2CC2)c2ccccc21
|
C31H40N4O4 532.685000 |
NBJBSJRWWBHWEO-XZOQPEGZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50054637; PubChem:CID118709236
|
Local ready
Direct docking supported
|