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[1,1'-Biphenyl]-4-carboximidamide

E3L057261
Internal ID: BDB057261
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB057261/BDB057261.sdf
Basic Properties
Compound ID
E3L057261
Internal ID
BDB057261
Molecular formula
C13H12N2
Molecular weight
196.253000
Exact mass
196.100048
XLogP
2.6377
TPSA
49.8700
HBA / HBD
1 / 2
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
Ki unknown 843000.00000000 nM
1 activity record(s) imported
InChIKey
VHEYCTCATJSAAI-UHFFFAOYSA-N
SMILES
N=C(N)c1ccc(-c2ccccc2)cc1
Aliases
BDBM50465595 (preferred) [1,1'-Biphenyl]-4-carboximidamide (source_name) BDBM50465595 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50465595 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465595 Open - 10.1021/acs.jmedchem.8b00375 PMID: 29889518
PubChem CID3308644 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N=C(N)c1ccc(-c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057261/BDB057261.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057261/BDB057261.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057261/BDB057261.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057261/BDB057261.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057261/BDB057261.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50465595 Ki 843000 nM Low DOI: 10.1021/acs.jmedchem.8b00375
PMID: 29889518 		1