| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L045961
BDB045961
|
BDBM50109560
[C][C]O[C]([C]c1ccc(O[C][C][C]=C2c3ccccc3[C][C]c3ccccc32)cc1)C([O])=O
|
C29H12O4 424.411000 |
FVBKXMXAADPXIW-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB
BindingDB:BDBM50109560
|
Local ready
Direct docking supported
|
|
E3L045962
BDB045962
|
Sulindac Sulfide
CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
|
C20H17FO2S 340.419000 |
LFWHFZJPXXOYNR-MFOYZWKCSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50110164; PubChem:CID5352624
|
Local ready
Direct docking supported
|
|
E3L045963
BDB045963
|
Thz1
CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1
|
C31H28ClN7O2 566.065000 |
OBJNFLYHUXWUPF-IZZDOVSWSA-N | P51617, P51948 | Cyclin-H, Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50110178; PubChem:CID73602827
|
Local ready
Direct docking supported
|
|
E3L045964
BDB045964
|
Abemaciclib
CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
|
C27H32F2N8 506.605000 |
UZWDCWONPYILKI-UHFFFAOYSA-N | O14965, P51948, Q92630 | Aurora kinase A, Cyclin-H, Dual specificity tyrosine-phosphorylation-regulated kinase 2 |
BindingDB, PubChem
BindingDB:BDBM50110183; PubChem:CID46220502
|
Local ready
Direct docking supported
|
|
E3L045965
BDB045965
|
BDBM50110208
NC(=O)c1ccc(-c2nc(-c3ccccn3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1
|
C22H16N4O3 384.395000 |
FHYUGAJXYORMHI-UHFFFAOYSA-N | O14965, O95835 | Aurora kinase A, Serine/threonine-protein kinase LATS1 |
BindingDB, PubChem
BindingDB:BDBM50110208; PubChem:CID4521392
|
Local ready
Direct docking supported
|
|
E3L045966
BDB045966
|
Gemfibrozil
Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
|
C15H22O3 250.338000 |
HEMJJKBWTPKOJG-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50110590; PubChem:CID3463
|
Local ready
Direct docking supported
|
|
E3L045967
BDB045967
|
BDBM50110808
NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3cccnc3)CC1)C2
|
C20H22N4O2 350.422000 |
OVLKNUOJLKTKMD-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50110808; PubChem:CID73776939
|
Local ready
Direct docking supported
|
|
E3L045968
BDB045968
|
BDBM50110809
NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccccn3)CC1)C2
|
C20H22N4O2 350.422000 |
CCGJVGSERDTSKY-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50110809; PubChem:CID73603315
|
Local ready
Direct docking supported
|
|
E3L045969
BDB045969
|
BDBM50110810
NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3cccs3)CC1)C2
|
C19H21N3O2S 355.463000 |
VASLQBSSVPMGKR-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50110810; PubChem:CID73776938
|
Local ready
Direct docking supported
|
|
E3L045970
BDB045970
|
BDBM50110811
NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccsc3)CC1)C2
|
C19H21N3O2S 355.463000 |
RBNSMVGFGNNHLH-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50110811; PubChem:CID73776942
|
Local ready
Direct docking supported
|
|
E3L045971
BDB045971
|
BDBM50110812
NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccco3)CC1)C2
|
C19H21N3O3 339.395000 |
XEVOIPORGFHFTR-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50110812; PubChem:CID73776941
|
Local ready
Direct docking supported
|
|
E3L045972
BDB045972
|
BDBM50110813
NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccoc3)CC1)C2
|
C19H21N3O3 339.395000 |
HAPBLGPUQRBOCG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50110813; PubChem:CID73776943
|
Local ready
Direct docking supported
|
|
E3L045973
BDB045973
|
BDBM50110821
NC(=O)c1c(F)ccc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2
|
C20H24F3N3O2 395.425000 |
TUJRHEPBGFDNPT-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50110821; PubChem:CID50943976
|
Local ready
Direct docking supported
|
|
E3L045974
BDB045974
|
BDBM50110822
C[C@@H]1CCC[C@H](C)N1CCCN1Cc2cccc(C(N)=O)c2C1=O
|
C19H27N3O2 329.444000 |
QKSNNWPLGOKMHZ-OKILXGFUSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50110822; PubChem:CID122186785
|
Local ready
Direct docking supported
|
|
E3L045975
BDB045975
|
3-Oxo-2-propylisoindoline-4-carboxamide
CCCN1Cc2cccc(C(N)=O)c2C1=O
|
C12H14N2O2 218.256000 |
IPJVKKPTQCQECT-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50110823; PubChem:CID3238600
|
Local ready
Direct docking supported
|
|
E3L045976
BDB045976
|
BDBM50110824
COCCCN1Cc2cccc(C(N)=O)c2C1=O
|
C13H16N2O3 248.282000 |
VARCSQSOWLMGTH-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50110824; PubChem:CID20854918
|
Local ready
Direct docking supported
|
|
E3L045977
BDB045977
|
2-(2-hydroxyethyl)-3-oxo-1H-isoindole-4-carboxamide
NC(=O)c1cccc2c1C(=O)N(CCO)C2
|
C11H12N2O3 220.228000 |
HGBGVYVWYQKXTN-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50110825; PubChem:CID122186784
|
Local ready
Direct docking supported
|
|
E3L045978
BDB045978
|
3-Oxo-2-phenethylisoindoline-4-carboxamide
NC(=O)c1cccc2c1C(=O)N(CCc1ccccc1)C2
|
C17H16N2O2 280.327000 |
QMFJNBILTNXCGW-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50110826; PubChem:CID73776795
|
Local ready
Direct docking supported
|
|
E3L045979
BDB045979
|
3-Oxo-2-(3-phenylpropyl)isoindoline-4-carboxamide
NC(=O)c1cccc2c1C(=O)N(CCCc1ccccc1)C2
|
C18H18N2O2 294.354000 |
JGWQDYTVDJMRNI-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50110827; PubChem:CID73774806
|
Local ready
Direct docking supported
|
|
E3L045980
BDB045980
|
BDBM50110828
NC(=O)c1cccc2c1C(=O)N(CCc1ccccn1)C2
|
C16H15N3O2 281.315000 |
JDJQWPULECUFIA-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50110828; PubChem:CID73774807
|
Local ready
Direct docking supported
|