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BDBM787027

E3L042796
Internal ID: BDB042796
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042796/BDB042796.sdf
Basic Properties
Compound ID
E3L042796
Internal ID
BDB042796
Molecular formula
C19H14ClF2N3O
Molecular weight
373.790000
Exact mass
373.079346
XLogP
4.1437
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 106.00000000 nM
1 activity record(s) imported
InChIKey
YGGIIPCRCAYXEY-MYJWUSKBSA-N
SMILES
O=c1[nH]nc2c3c(cc(F)cc13)NC(C1(F)CC1)[C@H]2c1ccccc1Cl
Aliases
BDBM787027 (preferred) (12R)-12-(2-chlorophenyl)-7-fluoro-11-(1-fluorocyclopropyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (source_name) BDBM787027 (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:BDBM787027 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787027 Open - 10.7270/Q28K7FWN
PubChem CID178185425 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc2c3c(cc(F)cc13)NC(C1(F)CC1)[C@H]2c1ccccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042796/BDB042796.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042796/BDB042796.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042796/BDB042796.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042796/BDB042796.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042796/BDB042796.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM787027 IC50 106 nM Moderate DOI: 10.7270/Q28K7FWN 1