< Back to small molecule database

BDBM50618056

E3L063411
Internal ID: BDB063411
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063411/BDB063411.sdf
Basic Properties
Compound ID
E3L063411
Internal ID
BDB063411
Molecular formula
C28H24F3N9O
Molecular weight
559.556000
Exact mass
559.205591
XLogP
4.6028
TPSA
128.9500
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 98.00000000 nM
1 activity record(s) imported
InChIKey
YHYYNALXUDCTQJ-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(-c3ccc(Nc4nccc(N5CCN(c6ccc(C(F)(F)F)cn6)CC5)n4)cc3)nc12
Aliases
BDBM50618056 (preferred) 2-[4-[[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]amino]phenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50618056 (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:BDBM50618056 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50618056 Open - 10.1021/acs.jmedchem.3c00640 PMID: 37616488
PubChem CID172462660 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(-c3ccc(Nc4nccc(N5CCN(c6ccc(C(F)(F)F)cn6)CC5)n4)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063411/BDB063411.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063411/BDB063411.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063411/BDB063411.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063411/BDB063411.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063411/BDB063411.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50618056 IC50 98 nM High DOI: 10.1021/acs.jmedchem.3c00640
PMID: 37616488 		1