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BDBM50145150

E3L046638
Internal ID: BDB046638
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046638/BDB046638.sdf
Basic Properties
Compound ID
E3L046638
Internal ID
BDB046638
Molecular formula
C20H15F2N5O
Molecular weight
379.370000
Exact mass
379.124467
XLogP
3.2335
TPSA
75.6000
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 22.00000000 nM
2 activity record(s) imported
InChIKey
LJXPYHXSPQXFKB-IRXDYDNUSA-N
SMILES
Cn1ccnc1[C@@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@H]1c1ccc(F)cc1
Aliases
BDBM50145150 (preferred) (11R,12S)-7-fluoro-11-(4-fluorophenyl)-12-(1-methylimidazol-2-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (source_name) BDBM50145150 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50145150 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145150 Open - 10.1021/acs.jmedchem.5b01498 PMID: 26652717
PubChem CID135924321 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccnc1[C@@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@H]1c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046638/BDB046638.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046638/BDB046638.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046638/BDB046638.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046638/BDB046638.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046638/BDB046638.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145150 IC50 22 nM High DOI: 10.1021/acs.jmedchem.5b01498
PMID: 26652717 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145150 EC50 164 nM Moderate DOI: 10.1021/acs.jmedchem.5b01498
PMID: 26652717 		1