| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L057181
BDB057181
|
BDBM50464931
O=C1NCCn2c(-c3cc4c(s3)CCNC4)nc3cc(F)cc1c32
|
C17H15FN4OS 342.399000 |
SLIPNSLITDGVIT-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50464931; PubChem:CID145987066
|
Local ready
Direct docking supported
|
|
E3L057182
BDB057182
|
BDBM50464932
CC(C)(C)[C@@H]1NCCC2C=C(c3nc4c(C(=O)O)cc(F)cc4[nH]3)SC21
|
C19H22FN3O2S 375.469000 |
INOWNSTVYAHHRD-JBFJTSOSSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50464932; PubChem:CID145992009
|
Local ready
Direct docking supported
|
|
E3L057183
BDB057183
|
BDBM50464933
CC(C)(C)[C@H]1NCCC2C=C(c3nc4c(C(=O)O)cc(F)cc4[nH]3)SC21
|
C19H22FN3O2S 375.469000 |
INOWNSTVYAHHRD-JWACRYICSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50464933; PubChem:CID145981852
|
Local ready
Direct docking supported
|
|
E3L057184
BDB057184
|
BDBM50464934
CN1CCc2cc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)sc2C1
|
C16H15FN4OS 330.388000 |
ZANJWUNZMOCQFD-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50464934; PubChem:CID141466167
|
Local ready
Direct docking supported
|
|
E3L057185
BDB057185
|
BDBM50464935
NC(=O)c1cccc2[nH]c(-c3cc4c(s3)CNCC4)nc12
|
C15H14N4OS 298.371000 |
KORBVNCZCNDJHA-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50464935; PubChem:CID141466210
|
Local ready
Direct docking supported
|
|
E3L057186
BDB057186
|
BDBM50464936
O=C1NCCn2c(-c3cc4c(s3)CNCC4)nc3cc(F)cc1c32
|
C17H15FN4OS 342.399000 |
BVEJDOKUOZXSCO-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50464936; PubChem:CID145980841
|
Local ready
Direct docking supported
|
|
E3L057187
BDB057187
|
BDBM50464937
CCn1c(-c2cc3c(s2)CNCC3)nc2c(C(N)=O)cc(F)cc21
|
C17H17FN4OS 344.415000 |
SEFVDSHLUATZOI-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50464937; PubChem:CID141466145
|
Local ready
Direct docking supported
|
|
E3L057188
BDB057188
|
BDBM50464938
CC1Cc2cc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)sc2CN1
|
C16H15FN4OS 330.388000 |
KQURMMMJBDYUSN-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50464938; PubChem:CID141466191
|
Local ready
Direct docking supported
|
|
E3L057189
BDB057189
|
BDBM50464939
CC1NCCc2cc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)sc21
|
C16H15FN4OS 330.388000 |
ANXZOJPKYNUICG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50464939; PubChem:CID141466173
|
Local ready
Direct docking supported
|
|
E3L057190
BDB057190
|
BDBM50464940
CCC1NCCc2cc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)sc21
|
C17H17FN4OS 344.415000 |
PNPZDTYSNSOILZ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50464940; PubChem:CID141466213
|
Local ready
Direct docking supported
|
|
E3L057191
BDB057191
|
BDBM50464941
CNCc1ccc(-c2nc3c(C(N)=O)cc(F)cc3[nH]2)s1
|
C14H13FN4OS 304.350000 |
NBVFKEHFDGGDFT-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50464941; PubChem:CID141466199
|
Local ready
Direct docking supported
|
|
E3L057192
BDB057192
|
BDBM50465477
COc1cccc(C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)c1
|
C18H15N3O3 321.336000 |
QYZVFUMRAFRVLT-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50465477; PubChem:CID110868449
|
Local ready
Direct docking supported
|
|
E3L057193
BDB057193
|
BDBM50465478
CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccncc4)c[nH]c3=O)cc2)CC1
|
C22H23N5O2 389.459000 |
GPWFEKSGAWXQOP-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50465478; PubChem:CID11646783
|
Local ready
Direct docking supported
|
|
E3L057194
BDB057194
|
3-Amino-2-pyridinol
Nc1ccc[nH]c1=O
|
C5H6N2O 110.116000 |
VTSFNCCQCOEPKF-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50465479; PubChem:CID322353
|
Local ready
Direct docking supported
|
|
E3L057195
BDB057195
|
5-amino-1-methyl-[3,4'-bipyridin]-6(1H)-one
Cn1cc(-c2ccncc2)cc(N)c1=O
|
C11H11N3O 201.229000 |
KXFHELHAHLKBTH-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50465480; PubChem:CID23339828
|
Local ready
Direct docking supported
|
|
E3L057196
BDB057196
|
BDBM50465481
O=C(Nc1cc(-c2ccnc(NC3CC3)n2)c[nH]c1=O)c1ccccc1
|
C19H17N5O2 347.378000 |
GDAXNTSQAYYYRQ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50465481; PubChem:CID145988498
|
Local ready
Direct docking supported
|
|
E3L057197
BDB057197
|
3-Amino-5-(1-Methyl-1h-Pyrazol-4-Yl)pyridin-2(1h)-One
Cn1cc(-c2c[nH]c(=O)c(N)c2)cn1
|
C9H10N4O 190.206000 |
ZGGRJKLRPVNTDT-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50465482; PubChem:CID91667406
|
Local ready
Direct docking supported
|
|
E3L057198
BDB057198
|
[3,4'-Bipyridin]-5-amine, 6-methoxy-
COc1ncc(-c2ccncc2)cc1N
|
C11H11N3O 201.229000 |
SEBMZUMTPNGZEV-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50465483; PubChem:CID13942472
|
Local ready
Direct docking supported
|
|
E3L057199
BDB057199
|
3-amino-5-quinolin-4-yl-1H-pyridin-2-one
Nc1cc(-c2ccnc3ccccc23)c[nH]c1=O
|
C14H11N3O 237.262000 |
LCLRACQFTGWEPR-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50465484; PubChem:CID57111159
|
Local ready
Direct docking supported
|
|
E3L057200
BDB057200
|
BDBM50465485
CNc1nccc(-c2c[nH]c(=O)c(N)c2)n1
|
C10H11N5O 217.232000 |
KHPWXBBPXQOMHZ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50465485; PubChem:CID20399253
|
Local ready
Direct docking supported
|