| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L054541
BDB054541
|
BDBM50380993
CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1C(C)=O
|
C26H27F2N3O4 483.515000 |
RZUAZHYCHPHTPG-IBVKSMDESA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50380993; PubChem:CID46932235
|
Local ready
Direct docking supported
|
|
E3L054542
BDB054542
|
BDBM50380994
COC[C@H](C)COCc1ccc([C@@]2(O)CCNC[C@@H]2c2noc(-c3ccccc3CCNC(C)=O)c2Br)cc1
|
C30H38BrN3O5 600.554000 |
FMQCDKUHURZNPN-AQDMSIBGSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50380994; PubChem:CID58083336
|
Local ready
Direct docking supported
|
|
E3L054543
BDB054543
|
BDBM50380995
CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(C(N)=O)c2ccc(F)c(F)c2)c1Br
|
C25H25BrF2N4O3 547.400000 |
GMLLRQVRERMQBQ-CJAUYULYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50380995; PubChem:CID70687502
|
Local ready
Direct docking supported
|
|
E3L054544
BDB054544
|
BDBM50380996
CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(OCC(O)CO)c2ccc(F)c(F)c2)c1Br
|
C27H30BrF2N3O5 594.453000 |
HUNKRAKTFQRWLG-HAPXSTRYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50380996; PubChem:CID46932704
|
Local ready
Direct docking supported
|
|
E3L054545
BDB054545
|
BDBM50381698
Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cn[nH]c5)cnc(N)c34)cc2)c1
|
C24H20N6OS 440.532000 |
UGEJLCNSVIVALC-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50381698; PubChem:CID18451073
|
Local ready
Direct docking supported
|
|
E3L054546
BDB054546
|
Ilorasertib
Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
|
C25H21FN6O2S 488.548000 |
WPHKIQPVPYJNAX-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50381716; PubChem:CID46207586
|
Local ready
Direct docking supported
|
|
E3L054547
BDB054547
|
BDBM50381990
Cc1cn2c(-c3cnn(CC(=O)O)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
|
C22H26N8O2S 466.571000 |
VDBPPXVERWJWQR-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50381990; PubChem:CID44177630
|
Local ready
Direct docking supported
|
|
E3L054548
BDB054548
|
BDBM50381991
Cc1cn2c(-c3cnn(CC(=O)NCc4ncco4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
|
C26H30N10O2S 546.661000 |
HSHDMLKUROTFFL-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50381991; PubChem:CID59503457
|
Local ready
Direct docking supported
|
|
E3L054549
BDB054549
|
BDBM50381992
Cc1cn2c(-c3cnn(CC(=O)O)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
|
C21H24N8O2S 452.544000 |
DJFNYPSOLRNWIN-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50381992; PubChem:CID44177628
|
Local ready
Direct docking supported
|
|
E3L054550
BDB054550
|
BDBM50381993
Cc1cn2c(-c3cnn(CC(=O)NN4CC=CC=N4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
|
C26H31N11OS 545.677000 |
UEIDWGGSGUODLX-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50381993; PubChem:CID70685550
|
Local ready
Direct docking supported
|
|
E3L054551
BDB054551
|
BDBM50381994
Cc1cn2c(-c3cnn(CC(=O)NCc4ccc(F)cc4)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
|
C28H30FN9OS 559.675000 |
PDBLNPBHCGQRPM-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50381994; PubChem:CID59503688
|
Local ready
Direct docking supported
|
|
E3L054552
BDB054552
|
BDBM50381995
Cc1cn2c(-c3cnn(CC(=O)NCc4cccs4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
|
C27H31N9OS2 561.741000 |
IMRNKQWAMWWEKR-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50381995; PubChem:CID59503744
|
Local ready
Direct docking supported
|
|
E3L054553
BDB054553
|
BDBM50381996
Cc1cn2c(-c3cnn(CC(=O)Nc4cccc(F)c4F)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
|
C27H27F2N9OS 563.638000 |
OPFNFKIYQOOQMS-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50381996; PubChem:CID59503711
|
Local ready
Direct docking supported
|
|
E3L054554
BDB054554
|
BDBM50381997
Cc1cn2c(-c3cnn(CC(=O)Nc4ccncc4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
|
C27H30N10OS 542.673000 |
RIQJIFBZCJKJLX-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50381997; PubChem:CID44178069
|
Local ready
Direct docking supported
|
|
E3L054555
BDB054555
|
BDBM50381998
Cc1cn2c(-c3cnn(CC(=O)Nc4ccncc4F)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
|
C27H29FN10OS 560.663000 |
PBHYAPKEUOBQSL-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50381998; PubChem:CID59503659
|
Local ready
Direct docking supported
|
|
E3L054556
BDB054556
|
BDBM50381999
Cc1cn2c(-c3cnn(CC(N)=O)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
|
C21H25N9OS 451.560000 |
FNJZLMRGBUFJDP-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50381999; PubChem:CID59503611
|
Local ready
Direct docking supported
|
|
E3L054557
BDB054557
|
BDBM50382000
Cc1cn2c(-c3cnn(CC(=O)NCCC(C)C)c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1
|
C26H35N9OS 521.695000 |
IPYDECLHITWSQH-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50382000; PubChem:CID59503701
|
Local ready
Direct docking supported
|
|
E3L054558
BDB054558
|
BDBM50382001
Cc1cn2c(-c3cnn(CC(=O)NCc4ccccc4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
|
C29H33N9OS 555.712000 |
DUDRYIOTGNVUFB-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50382001; PubChem:CID59503456
|
Local ready
Direct docking supported
|
|
E3L054559
BDB054559
|
BDBM50382002
Cc1cn2c(-c3cnn(CC(=O)Nc4ccccc4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
|
C28H31N9OS 541.685000 |
JJOKOLOYQZIVJV-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50382002; PubChem:CID59503709
|
Local ready
Direct docking supported
|
|
E3L054560
BDB054560
|
BDBM50382003
Cc1cn2c(-c3cnn(Cc4nc5ccccc5[nH]4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
|
C28H30N10S 538.685000 |
VSDJQVBNLIHGKB-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50382003; PubChem:CID59503644
|
Local ready
Direct docking supported
|