| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L000221
BDB000221
|
1-Isoquinolinamine
Nc1nccc2ccccc12
|
C9H8N2 144.177000 |
OSILBMSORKFRTB-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM14320; PubChem:CID73742
|
Local ready
Direct docking supported
|
|
E3L000222
BDB000222
|
(-)-Rolipram
COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1
|
C16H21NO3 275.348000 |
HJORMJIFDVBMOB-LBPRGKRZSA-N | Q96SW2 | Protein cereblon |
BindingDB, PubChem
BindingDB:BDBM14361; PubChem:CID448055
|
Local ready
Direct docking supported
|
|
E3L000223
BDB000223
|
2-((5,6-Diphenylfuro(2,3-D)pyrimidin-4-YL)amino)ethanol
OCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
|
C20H17N3O2 331.375000 |
UQHINZSKNAAVOZ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM14800; PubChem:CID1587957
|
Local ready
Direct docking supported
|
|
E3L000224
BDB000224
|
A-674563
Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
|
C22H22N4O 358.445000 |
BPNUQXPIQBZCMR-IBGZPJMESA-N | O14965, O95835, P51617, Q13233, Q92630 | Aurora kinase A, Dual specificity tyrosine-phosphorylation-regulated kinase 2, Serine/threonine-protein kinase LATS1, Interleukin-1 receptor-associated kinase 1, Mitogen-activated protein kinase kinase kinase 1 |
BindingDB, PubChem
BindingDB:BDBM15138; PubChem:CID11314340
|
Local ready
Direct docking supported
|
|
E3L000225
BDB000225
|
BDBM15244
O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl
|
C19H9Cl2F2N3OS 436.270000 |
VEPKQEUBKLEPRA-UHFFFAOYSA-N | O14965, O95835, P51617, Q13233, Q92630 | Aurora kinase A, Interleukin-1 receptor-associated kinase 1, Serine/threonine-protein kinase LATS1, Mitogen-activated protein kinase kinase kinase 1, Dual specificity tyrosine-phosphorylation-regulated kinase 2 |
BindingDB, PubChem
BindingDB:BDBM15244; PubChem:CID3038525
|
Local ready
Direct docking supported
|
|
E3L000226
BDB000226
|
Milrinone
Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
|
C12H9N3O 211.224000 |
PZRHRDRVRGEVNW-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM15296; PubChem:CID4197
|
Local ready
Direct docking supported
|
|
E3L000227
BDB000227
|
Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
O=C(O)c1ccccc1Nc1ccnc(Nc2ccccc2)n1
|
C17H14N4O2 306.325000 |
POORMKCKTPLEDJ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM15991; PubChem:CID55970
|
Local ready
Direct docking supported
|
|
E3L000228
BDB000228
|
BDBM16005
O=C(O)c1ccccc1Nc1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
|
C21H21N5O3 391.431000 |
CQEYCBQCCXTCKH-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM16005; PubChem:CID23647263
|
Local ready
Direct docking supported
|
|
E3L000229
BDB000229
|
BDBM16011
O=C(O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1F
|
C17H13FN4O2 324.315000 |
HBJUFAHIACMPFY-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM16011; PubChem:CID23647269
|
Local ready
Direct docking supported
|
|
E3L000230
BDB000230
|
BDBM16034
C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
|
C31H38N4O5S 578.735000 |
VPNIQGRFZCTBEZ-SPTGULJVSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM16034; PubChem:CID5287532
|
Local ready
Direct docking supported
|
|
E3L000231
BDB000231
|
Vidofludimus
COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
|
C20H18FNO4 355.365000 |
XPRDUGXOWVXZLL-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM16111; PubChem:CID9820008
|
Local ready
Direct docking supported
|
|
E3L000232
BDB000232
|
(S)-mandelic acid
O=C(O)[C@@H](O)c1ccccc1
|
C8H8O3 152.149000 |
IWYDHOAUDWTVEP-ZETCQYMHSA-N | P98170 | E3 ubiquitin-protein ligase XIAP |
BindingDB, PubChem
BindingDB:BDBM16420; PubChem:CID439616
|
Local ready
Direct docking supported
|
|
E3L000233
BDB000233
|
Sorafenib
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
|
C21H16ClF3N4O3 464.831000 |
MLDQJTXFUGDVEO-UHFFFAOYSA-N | O14965, O43172, O95835, P51617, Q13233, Q92630 | Aurora kinase A, Serine/threonine-protein kinase LATS1, Interleukin-1 receptor-associated kinase 1, Mitogen-activated protein kinase kinase kinase 1, Dual specificity tyrosine-phosphorylation-regulated kinase 2, U4/U6 small nuclear ribonucleoprotein Prp4 |
BindingDB, PubChem
BindingDB:BDBM16673; PubChem:CID216239
|
Local ready
Direct docking supported
|
|
E3L000234
BDB000234
|
Ruboxistaurin
CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
|
C28H28N4O3 468.557000 |
ZCBUQCWBWNUWSU-SFHVURJKSA-N | O14965, O95835, P51617, Q13233, Q92630 | Aurora kinase A, Serine/threonine-protein kinase LATS1, Mitogen-activated protein kinase kinase kinase 1, Interleukin-1 receptor-associated kinase 1, Dual specificity tyrosine-phosphorylation-regulated kinase 2 |
BindingDB, PubChem
BindingDB:BDBM17055; PubChem:CID153999
|
Local ready
Direct docking supported
|
|
E3L000235
BDB000235
|
AoxSPF
C[C@H](N)c1nc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)co1
|
C20H24N4O5 400.435000 |
VRDFPFPJEZNFKH-NOLJZWGESA-N | P98170 | E3 ubiquitin-protein ligase XIAP |
BindingDB, PubChem
BindingDB:BDBM17336; PubChem:CID23647736
|
Local ready
Direct docking supported
|
|
E3L000236
BDB000236
|
BDBM17338
C[C@H](N)c1nc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)co1
|
C22H25N5O5 439.472000 |
FBRCDLGEWAXPMI-IWEFOYFVSA-N | P98170 | E3 ubiquitin-protein ligase XIAP |
BindingDB, PubChem
BindingDB:BDBM17338; PubChem:CID15991584
|
Local ready
Direct docking supported
|
|
E3L000237
BDB000237
|
AoxSPY
C[C@H](N)c1nc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)co1
|
C20H24N4O6 416.434000 |
BODQOOUNYXVFCW-PJODQICGSA-N | P98170 | E3 ubiquitin-protein ligase XIAP |
BindingDB, PubChem
BindingDB:BDBM17339; PubChem:CID23647737
|
Local ready
Direct docking supported
|
|
E3L000238
BDB000238
|
BDBM17340
CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1coc([C@H](C)N)n1)C(=O)O
|
C17H26N4O5 366.418000 |
SUQGGVCQFAQUEH-URBCHYCLSA-N | P98170 | E3 ubiquitin-protein ligase XIAP |
BindingDB, PubChem
BindingDB:BDBM17340; PubChem:CID23647738
|
Local ready
Direct docking supported
|
|
E3L000239
BDB000239
|
Smac-based peptide
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O
|
C41H71N11O14 942.082000 |
KOTUIJBXPGUBTH-GDVWXNPYSA-N | P98170, Q96CA5 | E3 ubiquitin-protein ligase XIAP, Baculoviral IAP repeat-containing protein 7 E3 ubiquitin-protein ligase XIAP |
BindingDB, PubChem
BindingDB:BDBM17341; PubChem:CID5496538
|
Local ready
Direct docking supported
|
|
E3L000240
BDB000240
|
BDBM17343
CCC(C)[C@H](NC(=O)CN1CCCC[C@H](NC(=O)[C@H](C)N)C1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O
|
C39H67N11O14 914.028000 |
IERYRAUCKGJTSH-SDKDHMQSSA-N | P98170, Q96CA5 | Baculoviral IAP repeat-containing protein 7 E3 ubiquitin-protein ligase XIAP, E3 ubiquitin-protein ligase XIAP |
BindingDB
BindingDB:BDBM17343
|
Local ready
Direct docking supported
|