| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L012021
BDB012021
|
BDBM246383
[H]/N=C(/OC)c1nc2ccc3ncnc(Nc4ccc(OC)cc4F)c3c2s1
|
C18H14FN5O2S 383.408000 |
RYBNARZBIXTFJS-CAPFRKAQSA-N | Q92630 | Dual specificity tyrosine-phosphorylation-regulated kinase 2 |
BindingDB
BindingDB:BDBM246383
|
Local ready
Direct docking supported
|
|
E3L012022
BDB012022
|
US9447092, Comparator 1, Example 56
Cn1cc(-c2nc3c(N4CCN(Cc5cccnc5)CC4)c(Br)cnc3[nH]2)cn1
|
C20H21BrN8 453.348000 |
KLCAJPNNJWCSJD-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM247367; PubChem:CID57897195
|
Local ready
Direct docking supported
|
|
E3L012023
BDB012023
|
US9447092, Comparator 2, Example 57
Cc1nn(C)c(C)c1-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
|
C22H25BrN8 481.402000 |
BMSHQZWQPJMOJN-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM247368; PubChem:CID57897151
|
Local ready
Direct docking supported
|
|
E3L012024
BDB012024
|
BDBM247369
Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ncon4)CC3)c(Cl)cnc2[nH]1
|
C18H20ClN9O 413.873000 |
MGSYURQJRSJRFB-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM247369; PubChem:CID71454277
|
Local ready
Direct docking supported
|
|
E3L012025
BDB012025
|
BDBM247370
Cc1nc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5cn(C)nc5C)nc34)CC2)no1
|
C19H22ClN9O 427.900000 |
ZYQKMYRXVHUATB-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM247370; PubChem:CID71463198
|
Local ready
Direct docking supported
|
|
E3L012026
BDB012026
|
BDBM247371
Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
|
C22H23Cl2N7 456.381000 |
AKJBLKUZXRMECW-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM247371; PubChem:CID71454279
|
Local ready
Direct docking supported
|
|
E3L012027
BDB012027
|
Milvexian
C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
|
C28H23Cl2F2N9O2 626.455000 |
FSWFYCYPTDLKON-CMJOXMDJSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM247411; PubChem:CID118277544
|
Local ready
Direct docking supported
|
|
E3L012028
BDB012028
|
BDBM249160
CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OCc2ccc(C(=O)N[C@H]3C[C@@H](C(=O)NC4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC1CCCc2ccccc21
|
C66H81N9O8 1128.429000 |
ZHTVSVKDYKAOKU-UEXYXWOPSA-N | P98170 | E3 ubiquitin-protein ligase XIAP |
BindingDB
BindingDB:BDBM249160
|
Local ready
Direct docking supported
|
|
E3L012029
BDB012029
|
BDBM249161
CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OCc2ccc(C(=O)NC3C[C@@H](C(=O)NC4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)N1CCCC1C(=O)N[C@@H]1CCCc2ccccc21
|
C61H79N9O8 1066.358000 |
GOHJXSANROHRRJ-PPXCOOFNSA-N | P98170 | E3 ubiquitin-protein ligase XIAP |
BindingDB
BindingDB:BDBM249161
|
Local ready
Direct docking supported
|
|
E3L012030
BDB012030
|
BDBM249162
CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OCc2ccc(C(=O)NC3C[C@@H](C(=O)NC4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)N1CCCCC1C(=O)N[C@@H]1CCCc2ccccc21
|
C62H81N9O8 1080.385000 |
NVGMOAJZXINBNS-RKDFGVOUSA-N | P98170 | E3 ubiquitin-protein ligase XIAP |
BindingDB
BindingDB:BDBM249162
|
Local ready
Direct docking supported
|
|
E3L012031
BDB012031
|
BDBM249163
CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OCc2ccc(C(=O)NC3C[C@@H](C(=O)NC4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)N1CC=CCC1C(=O)N[C@@H]1CCCc2ccccc21
|
C62H79N9O8 1078.369000 |
OCXMUZCIKTZSBR-RKDFGVOUSA-N | P98170 | E3 ubiquitin-protein ligase XIAP |
BindingDB
BindingDB:BDBM249163
|
Local ready
Direct docking supported
|
|
E3L012032
BDB012032
|
BDBM249164
CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OCc2ccc(C(=O)NC3C[C@@H](C(=O)NC4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c(F)c2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H]1CCCc2ccccc21
|
C66H80FN9O8 1146.419000 |
YABVBGJSJAOFOT-IBVOZTSHSA-N | P98170 | E3 ubiquitin-protein ligase XIAP |
BindingDB
BindingDB:BDBM249164
|
Local ready
Direct docking supported
|
|
E3L012033
BDB012033
|
BDBM249165
CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(Oc2ccc(C(=O)NC3C[C@@H](C(=O)NC4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H]1CCCc2ccccc21
|
C65H79N9O8 1114.402000 |
ICBNAJNGBQSYKR-JOGHRLMDSA-N | P98170 | E3 ubiquitin-protein ligase XIAP |
BindingDB
BindingDB:BDBM249165
|
Local ready
Direct docking supported
|
|
E3L012034
BDB012034
|
BDBM249166
CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(NCc2ccc(C(=O)NC3C[C@@H](C(=O)NC4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H]1CCCc2ccccc21
|
C66H82N10O7 1127.445000 |
ZQGQESOASZCZRS-BRUXDLPLSA-N | P98170 | E3 ubiquitin-protein ligase XIAP |
BindingDB
BindingDB:BDBM249166
|
Local ready
Direct docking supported
|
|
E3L012035
BDB012035
|
BDBM249167
CN[C@@H](C)C(=O)NC(Cc1ccc(OCc2ccc(C(=O)N[C@H]3C[C@@H](C(=O)NC4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)C1CC=CC[C@H]1C(=O)NC1CCCc2ccccc21
|
C63H80N8O8 1077.381000 |
MJRNRPHNOVZJQB-KXXBVNELSA-N | P98170 | E3 ubiquitin-protein ligase XIAP |
BindingDB
BindingDB:BDBM249167
|
Local ready
Direct docking supported
|
|
E3L012036
BDB012036
|
BDBM249168
CN[C@@H](C)C(=O)NC(Cc1ccc(OCc2ccc(C(=O)N[C@H]3CC(C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)C1CC=CC[C@@H]1C(=O)NC1CCCc2ccccc21
|
C63H80N8O8 1077.381000 |
MJRNRPHNOVZJQB-YSMPXDCXSA-N | P98170 | E3 ubiquitin-protein ligase XIAP |
BindingDB
BindingDB:BDBM249168
|
Local ready
Direct docking supported
|
|
E3L012037
BDB012037
|
BDBM249169
CN[C@@H](C)C(=O)NC(Cc1ccc(OCc2ccc(C(=O)N[C@H]3CC(C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)C1CCCC[C@@H]1C(=O)NC1CCCc2ccccc21
|
C63H82N8O8 1079.397000 |
ZGWHKKCFHWPWTG-YSMPXDCXSA-N | P98170 | E3 ubiquitin-protein ligase XIAP |
BindingDB
BindingDB:BDBM249169
|
Local ready
Direct docking supported
|
|
E3L012038
BDB012038
|
BDBM249171
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(COc3ccc(CN(NC(=O)[C@H](C)NC)C(=O)C4CCC[C@H]4C(=O)NC4CCCc5ccccc54)cc3)cc2)CC1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
|
C61H79N9O8 1066.358000 |
PCTAIOPAYXJDHB-LJIOIBTLSA-N | P98170 | E3 ubiquitin-protein ligase XIAP |
BindingDB
BindingDB:BDBM249171
|
Local ready
Direct docking supported
|
|
E3L012039
BDB012039
|
BDBM249172
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(COc3ccc(CN(NC(=O)[C@H](C)NC)C(=O)C4CCC[C@@H]4C(=O)NC4CCCc5ccccc54)cc3)cc2)CC1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
|
C61H79N9O8 1066.358000 |
PCTAIOPAYXJDHB-CVLHRNLYSA-N | P98170 | E3 ubiquitin-protein ligase XIAP |
BindingDB
BindingDB:BDBM249172
|
Local ready
Direct docking supported
|
|
E3L012040
BDB012040
|
BDBM249174
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(COc3ccc(CN(NC(=O)[C@H](C)NC)C(=O)[C@H]4CCCC[C@H]4C(=O)NC4CCCc5ccccc54)cc3)cc2)CC1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
|
C62H81N9O8 1080.385000 |
ZNXRDQOMLFCSOT-FLNWYVDMSA-N | P98170 | E3 ubiquitin-protein ligase XIAP |
BindingDB
BindingDB:BDBM249174
|
Local ready
Direct docking supported
|