| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L051861
BDB051861
|
3-Oxo-2-(piperidin-4-ylmethyl)isoindoline-4-carboxamide
NC(=O)c1cccc2c1C(=O)N(CC1CCNCC1)C2
|
C15H19N3O2 273.336000 |
USEJUINGLOHDIJ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50309919; PubChem:CID24937703
|
Local ready
Direct docking supported
|
|
E3L051862
BDB051862
|
3-Oxo-2-(piperidin-3-ylmethyl)isoindoline-4-carboxamide
NC(=O)c1cccc2c1C(=O)N(CC1CCCNC1)C2
|
C15H19N3O2 273.336000 |
JPZJMFCHXFYJPI-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50309920; PubChem:CID24937704
|
Local ready
Direct docking supported
|
|
E3L051863
BDB051863
|
3-Oxo-2-m-tolylisoindoline-4-carboxamide
Cc1cccc(N2Cc3cccc(C(N)=O)c3C2=O)c1
|
C16H14N2O2 266.300000 |
AJTRMWCPDZKDMI-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50309921; PubChem:CID24937579
|
Local ready
Direct docking supported
|
|
E3L051864
BDB051864
|
BDBM50309922
CN(C)c1ccc(N2Cc3cccc(C(N)=O)c3C2=O)cc1
|
C17H17N3O2 295.342000 |
JXYKLBCHVFMBRJ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50309922; PubChem:CID24937706
|
Local ready
Direct docking supported
|
|
E3L051865
BDB051865
|
BDBM50309923
NC(=O)c1cccc2c1C(=O)N(c1ccc(CN3CCCC3)cc1)C2
|
C20H21N3O2 335.407000 |
SWTWQXAGHVUABV-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50309923; PubChem:CID24937701
|
Local ready
Direct docking supported
|
|
E3L051866
BDB051866
|
BDBM50309924
NC(=O)c1cccc2c1C(=O)N(c1cccc(CN3CCCC3)c1)C2
|
C20H21N3O2 335.407000 |
ISMZMNICARBKTE-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50309924; PubChem:CID24937581
|
Local ready
Direct docking supported
|
|
E3L051867
BDB051867
|
BDBM50309925
NC(=O)c1cccc2c1C(=O)N(c1ccc(C3CCNCC3)cc1)C2
|
C20H21N3O2 335.407000 |
SVLUTWSLJSIAFX-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50309925; PubChem:CID24937702
|
Local ready
Direct docking supported
|
|
E3L051868
BDB051868
|
BDBM50309926
NC(=O)c1cccc2c1C(=O)N(c1cccc(C3CCNCC3)c1)C2
|
C20H21N3O2 335.407000 |
FOQZKROIEDOMGK-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50309926; PubChem:CID46230562
|
Local ready
Direct docking supported
|
|
E3L051869
BDB051869
|
BDBM50309927
CN1CCN(c2ccc(N3Cc4cccc(C(N)=O)c4C3=O)cc2)CC1
|
C20H22N4O2 350.422000 |
CVABBTLWVQVDMB-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50309927; PubChem:CID46216791
|
Local ready
Direct docking supported
|
|
E3L051870
BDB051870
|
3-Oxo-2-(pyridin-3-ylmethyl)isoindoline-4-carboxamide
NC(=O)c1cccc2c1C(=O)N(Cc1cccnc1)C2
|
C15H13N3O2 267.288000 |
FHZFNRAXEMNQOW-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50309928; PubChem:CID24937584
|
Local ready
Direct docking supported
|
|
E3L051871
BDB051871
|
2-(4-Methylphenyl)chromen-4-one
Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1
|
C16H12O2 236.270000 |
OPHKKQQCOYMLPW-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50310190; PubChem:CID688829
|
Local ready
Direct docking supported
|
|
E3L051872
BDB051872
|
BDBM50310357
O=C1C(=C2Nc3ccccc3C2=O)Nc2ccccc21
|
C16H10N2O2 262.268000 |
COHYTHOBJLSHDF-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB
BindingDB:BDBM50310357
|
Local ready
Direct docking supported
|
|
E3L051873
BDB051873
|
3-(2''-Methylphenyl)-1H-naphtho[2,1-b]pyran-1-one
Cc1ccccc1-c1cc(=O)c2c(ccc3ccccc32)o1
|
C20H14O2 286.330000 |
HTQOUKGHDBLEQZ-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50310358; PubChem:CID10565123
|
Local ready
Direct docking supported
|
|
E3L051874
BDB051874
|
3-(2'',6''-Dimethylphenyl)-1H-naphtho[2,1-b]pyran-1-one
Cc1cccc(C)c1-c1cc(=O)c2c(ccc3ccccc32)o1
|
C21H16O2 300.357000 |
ZPCAYLZYHOXXJR-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50310359; PubChem:CID46232106
|
Local ready
Direct docking supported
|
|
E3L051875
BDB051875
|
3-(2-Fluorophenyl)-1H-naphtho[2,1-b]pyran-1-one
O=c1cc(-c2ccccc2F)oc2ccc3ccccc3c12
|
C19H11FO2 290.293000 |
ZWMCNYORTGSOLV-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50310360; PubChem:CID46232107
|
Local ready
Direct docking supported
|
|
E3L051876
BDB051876
|
3-(2'',6''-Difluorophenyl)-1H-naphtho[2,1-b]pyran-1-one
O=c1cc(-c2c(F)cccc2F)oc2ccc3ccccc3c12
|
C19H10F2O2 308.283000 |
OVPIPDBAWBHXGR-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50310361; PubChem:CID46232174
|
Local ready
Direct docking supported
|
|
E3L051877
BDB051877
|
3-(2-Methoxyphenyl)benzo[f]chromen-1-one
COc1ccccc1-c1cc(=O)c2c(ccc3ccccc32)o1
|
C20H14O3 302.329000 |
PCTZJHHURYBJOH-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50310362; PubChem:CID688681
|
Local ready
Direct docking supported
|
|
E3L051878
BDB051878
|
3-(Pyridin-2-yl)-1H-naphtho[2,1-b]pyran-1-one
O=c1cc(-c2ccccn2)oc2ccc3ccccc3c12
|
C18H11NO2 273.291000 |
ZTEHSCMHCBKLIH-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50310363; PubChem:CID46232175
|
Local ready
Direct docking supported
|
|
E3L051879
BDB051879
|
BDBM50310607
Clc1ccc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1
|
C21H17ClN6S 420.929000 |
CASBQOFMGDRBRG-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50310607; PubChem:CID46883136
|
Local ready
Direct docking supported
|
|
E3L051880
BDB051880
|
BDBM50310608
FC(F)(F)c1ccc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1
|
C22H17F3N6S 454.481000 |
KJNIEZXVUCYTSQ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50310608; PubChem:CID46883135
|
Local ready
Direct docking supported
|