| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L053861
BDB053861
|
BDBM50355537
COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)ccc(CCC#N)c21
|
C31H35F3N4O3 568.640000 |
VUCADTGOPRKOHW-XJFCNFDWSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50355537; PubChem:CID57390221
|
Local ready
Direct docking supported
|
|
E3L053862
BDB053862
|
BDBM50355538
COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)ccc(CS(C)(=O)=O)c21
|
C30H36F3N3O5S 607.695000 |
ZHYYYLQRSXPOFI-DJUQAAIZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50355538; PubChem:CID57398981
|
Local ready
Direct docking supported
|
|
E3L053863
BDB053863
|
BDBM50355539
COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)ccc(CN3CCOCC3)c21
|
C33H41F3N4O4 614.709000 |
RPKQQZBIQPFJRD-NYFMKLKXSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50355539; PubChem:CID57390222
|
Local ready
Direct docking supported
|
|
E3L053864
BDB053864
|
BDBM50355540
COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)ccc(Cn3ccnc3)c21
|
C32H36F3N5O3 595.666000 |
AJMOXIHRFKBMKQ-GOXGLGGOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50355540; PubChem:CID57398982
|
Local ready
Direct docking supported
|
|
E3L053865
BDB053865
|
BDBM50355541
CONC(=O)Cn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21
|
C27H29F3N4O4 530.547000 |
SPERKZDVLBCHIJ-WINIVTDRSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50355541; PubChem:CID57397297
|
Local ready
Direct docking supported
|
|
E3L053866
BDB053866
|
BDBM50355542
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccccc2)C2CC2)cc(OCCOC)c1
|
C29H40N2O5 496.648000 |
NHXKTRMFQYHBQT-PXJZQJOASA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50355542; PubChem:CID42641334
|
Local ready
Direct docking supported
|
|
E3L053867
BDB053867
|
BDBM50355543
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2cccc(OC)c2)C2CC2)cc(OCCOC)c1
|
C30H42N2O6 526.674000 |
HGUHENQPTCHQJU-DGPALRBDSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50355543; PubChem:CID42641674
|
Local ready
Direct docking supported
|
|
E3L053868
BDB053868
|
BDBM50355544
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2cccc(Cl)c2)C2CC2)cc(OCCOC)c1
|
C29H39ClN2O5 531.093000 |
FRQZZZMNFZPPFC-PXJZQJOASA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50355544; PubChem:CID42641564
|
Local ready
Direct docking supported
|
|
E3L053869
BDB053869
|
BDBM50355545
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2cccc(F)c2)C2CC2)cc(OCCOC)c1
|
C29H39FN2O5 514.638000 |
BQMJVGIICQAEKL-PXJZQJOASA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50355545; PubChem:CID42641452
|
Local ready
Direct docking supported
|
|
E3L053870
BDB053870
|
BDBM50355546
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(C)c(F)c2)C2CC2)cc(OCCOC)c1
|
C30H41FN2O5 528.665000 |
QYXGOMLDWHJGQK-OFSOJUDTSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50355546; PubChem:CID57392010
|
Local ready
Direct docking supported
|
|
E3L053871
BDB053871
|
BDBM50355550
N=C(N)N/N=C\c1c(-c2ccc([N+](=O)[O-])cc2)nc2sc(Br)cn12
|
C13H10BrN7O2S 408.241000 |
MICFEMGUNJSEGM-ZWSORDCHSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50355550; PubChem:CID57393795
|
Local ready
Direct docking supported
|
|
E3L053872
BDB053872
|
BDBM50357884
[O-][n+]1ccc2c(-c3ccc(F)cc3Cl)ccnc2c1-c1c(Cl)cccc1Cl
|
C20H10Cl3FN2O 419.670000 |
AUZOBOALIFKXNA-UHFFFAOYSA-N | O14965, P51617, Q92630 | Aurora kinase A, Interleukin-1 receptor-associated kinase 1, Dual specificity tyrosine-phosphorylation-regulated kinase 2 |
BindingDB, PubChem
BindingDB:BDBM50357884; PubChem:CID24896769
|
Local ready
Direct docking supported
|
|
E3L053873
BDB053873
|
BDBM50358288
Cn1cc(-c2ccc3nnc(Cc4cccc5c(=O)[nH]ccc45)n3n2)cn1
|
C19H15N7O 357.377000 |
IINJMWYMLCBENL-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50358288; PubChem:CID57398540
|
Local ready
Direct docking supported
|
|
E3L053874
BDB053874
|
BDBM50358289
O=c1[nH]ccc2c(Cc3nnc4ccc(-c5ccccc5)nn34)cccc12
|
C21H15N5O 353.385000 |
UKMNXWVOVNJJBT-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50358289; PubChem:CID54764326
|
Local ready
Direct docking supported
|
|
E3L053875
BDB053875
|
Tak-285
CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
|
C26H25ClF3N5O3 547.965000 |
ZYQXEVJIFYIBHZ-UHFFFAOYSA-N | Q13233 | Mitogen-activated protein kinase kinase kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50358430; PubChem:CID11620908
|
Local ready
Direct docking supported
|
|
E3L053876
BDB053876
|
BDBM50359037
C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@@H](O)[C@@]2(C)C3=C(C(=O)C[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)O
|
C30H44O7 516.675000 |
DYOKDAQBNHPJFD-GKHSQXJLSA-N | Q00987 | E3 ubiquitin-protein ligase Mdm2 |
BindingDB
BindingDB:BDBM50359037
|
Local ready
Direct docking supported
|
|
E3L053877
BDB053877
|
BDBM50359169
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2ccccc23)C2CC2)cc(OCCOC)c1
|
C30H40N2O5 508.659000 |
YEQCXSBSFLRJJT-DGPALRBDSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50359169; PubChem:CID57392623
|
Local ready
Direct docking supported
|
|
E3L053878
BDB053878
|
BDBM50359170
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OC(=O)c2ccccc23)C2CC2)cc(OCCOC)c1
|
C30H38N2O6 522.642000 |
FXKQOXVNWKMPRT-OFSOJUDTSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50359170; PubChem:CID57396095
|
Local ready
Direct docking supported
|
|
E3L053879
BDB053879
|
BDBM50359171
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OCCc2ccccc23)C2CC2)cc(OCCOC)c1
|
C31H42N2O5 522.686000 |
ULNHETKFDOYNPV-VEEOACQBSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50359171; PubChem:CID57401306
|
Local ready
Direct docking supported
|
|
E3L053880
BDB053880
|
BDBM50359172
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OC=Cc2ccccc23)C2CC2)cc(OCCOC)c1
|
C31H40N2O5 520.670000 |
KMLLEVUPKXCGML-VEEOACQBSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50359172; PubChem:CID57397916
|
Local ready
Direct docking supported
|