| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L053681
BDB053681
|
BDBM50352493
COc1ccc(CNC(=O)Nc2cc(-c3nnn[nH]3)ccn2)cc1
|
C15H15N7O2 325.332000 |
CAVZCFMVRXXVLR-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50352493; PubChem:CID53388146
|
Local ready
Direct docking supported
|
|
E3L053682
BDB053682
|
BDBM50352494
COc1ccc(CNC(=O)Nc2nc3ccc(-c4nnn[nH]4)cc3s2)cc1
|
C17H15N7O2S 381.421000 |
AYGDBNIQKVIIGQ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50352494; PubChem:CID53388145
|
Local ready
Direct docking supported
|
|
E3L053683
BDB053683
|
BDBM50352760
CCc1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
|
C28H30N4O2 454.574000 |
XDTMZEAHVJVNJG-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50352760; PubChem:CID49806721
|
Local ready
Direct docking supported
|
|
E3L053684
BDB053684
|
BDBM50352887
Cc1cccc(F)c1Oc1c(C(=O)N2CCNCC2)c2cccnc2n1-c1ccccc1
|
C25H23FN4O2 430.483000 |
JDCGDQRYILBLKZ-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50352887; PubChem:CID56658320
|
Local ready
Direct docking supported
|
|
E3L053685
BDB053685
|
BDBM50352888
O=C(c1c(Oc2ccccc2F)n(-c2ccccc2)c2ncccc12)N1CCNCC1
|
C24H21FN4O2 416.456000 |
WBEBFEQTTHPTOE-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50352888; PubChem:CID56661821
|
Local ready
Direct docking supported
|
|
E3L053686
BDB053686
|
BDBM50352889
Cc1ccccc1Oc1c(C(=O)N2CCNCC2)c2cccnc2n1-c1ccccc1
|
C25H24N4O2 412.493000 |
GPEHOBIPHPZDPZ-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50352889; PubChem:CID56658319
|
Local ready
Direct docking supported
|
|
E3L053687
BDB053687
|
BDBM50352890
O=C(c1c(Oc2ccccc2)n(-c2ccccc2)c2ncccc12)N1CCNCC1
|
C24H22N4O2 398.466000 |
VHAVRPLZUYUHQH-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50352890; PubChem:CID56672193
|
Local ready
Direct docking supported
|
|
E3L053688
BDB053688
|
BDBM50352891
COc1cc2c(cn1)c(C(=O)N1CCNCC1)c(Cc1cccc(F)c1C)n2-c1ccccc1
|
C27H27FN4O2 458.537000 |
CWPRVVDOSCKMSI-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50352891; PubChem:CID53387514
|
Local ready
Direct docking supported
|
|
E3L053689
BDB053689
|
BDBM50352892
Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cnccc2n1-c1ccccc1
|
C26H25FN4O 428.511000 |
CNDQNTONAJHECD-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50352892; PubChem:CID44158910
|
Local ready
Direct docking supported
|
|
E3L053690
BDB053690
|
BDBM50352893
Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cc(O)cnc2n1-c1ccccc1
|
C26H25FN4O2 444.510000 |
LVKQNSIMDFNLNA-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50352893; PubChem:CID53387672
|
Local ready
Direct docking supported
|
|
E3L053691
BDB053691
|
BDBM50352894
Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cc(O)cnc2n1-c1ccccc1
|
C25H23FN4O3 446.482000 |
USWPHVRQAASSRK-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50352894; PubChem:CID53387513
|
Local ready
Direct docking supported
|
|
E3L053692
BDB053692
|
BDBM50352895
Cc1c(F)cccc1Cc1c(C(=O)N2CCN[C@@H](CO)C2)c2c[nH]c(=O)cc2n1C1CCCCC1
|
C27H33FN4O3 480.584000 |
JGUFKNODFOVETJ-LJQANCHMSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50352895; PubChem:CID56668556
|
Local ready
Direct docking supported
|
|
E3L053693
BDB053693
|
BDBM50352896
COc1cc2c(cn1)c(C(=O)N1CCN[C@@H](CO)C1)c(Cc1cccc(F)c1C)n2C1CCCCC1
|
C28H35FN4O3 494.611000 |
JGZQMYWCBHMPPO-HXUWFJFHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50352896; PubChem:CID56668555
|
Local ready
Direct docking supported
|
|
E3L053694
BDB053694
|
BDBM50352897
COC[C@H]1CN(C(=O)c2c(Cc3cccc(F)c3C)n(C3CCCCC3)c3cc(OC)ncc23)CCN1
|
C29H37FN4O3 508.638000 |
BBKCWSUBHZNUGG-OAQYLSRUSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50352897; PubChem:CID56682097
|
Local ready
Direct docking supported
|
|
E3L053695
BDB053695
|
BDBM50352898
Cc1c(F)cccc1Cc1c(C(=O)N2CCN[C@@H](C)C2)c2c[nH]c(=O)cc2n1C1CCCCC1
|
C27H33FN4O2 464.585000 |
PIYSUEWVCUUFEM-KRWDZBQOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50352898; PubChem:CID56682096
|
Local ready
Direct docking supported
|
|
E3L053696
BDB053696
|
BDBM50352899
COc1cc2c(cn1)c(C(=O)N1CCN[C@@H](C)C1)c(Cc1cccc(F)c1C)n2C1CCCCC1
|
C28H35FN4O2 478.612000 |
JRIXSNMKSIZXGS-SFHVURJKSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50352899; PubChem:CID56668554
|
Local ready
Direct docking supported
|
|
E3L053697
BDB053697
|
BDBM50352900
Cc1ccc(F)c(C)c1Oc1c(C(=O)N2CCN[C@@H](C)C2)c2c[nH]c(=O)cc2n1C1CCCCC1
|
C27H33FN4O3 480.584000 |
LUHVOCYSMWXAQK-KRWDZBQOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50352900; PubChem:CID56682095
|
Local ready
Direct docking supported
|
|
E3L053698
BDB053698
|
BDBM50352901
Cc1ccc(F)cc1Oc1c(C(=O)N2CCN[C@@H](C)C2)c2c[nH]c(=O)cc2n1C1CCCCC1
|
C26H31FN4O3 466.557000 |
AKLMVXPTDFTPSA-KRWDZBQOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50352901; PubChem:CID56672053
|
Local ready
Direct docking supported
|
|
E3L053699
BDB053699
|
BDBM50352902
Cc1ccc(F)c(C)c1Oc1c(C(=O)N2CCNCC2)c2c[nH]c(=O)cc2n1C1CCCCC1
|
C26H31FN4O3 466.557000 |
JNWTXCIRYUDWGA-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50352902; PubChem:CID56658187
|
Local ready
Direct docking supported
|
|
E3L053700
BDB053700
|
BDBM50352903
Cc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2c[nH]c(=O)cc2n1C1CCCCC1
|
C26H32N4O3 448.567000 |
GCANNBBXPSMLMC-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50352903; PubChem:CID56658322
|
Local ready
Direct docking supported
|