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BDBM655732

E3L032961
Internal ID: BDB032961
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032961/BDB032961.sdf
Basic Properties
Compound ID
E3L032961
Internal ID
BDB032961
Molecular formula
C17H19N3O2
Molecular weight
297.358000
Exact mass
297.147727
XLogP
2.6357
TPSA
74.2500
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
22 / 3
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
WMVVEIOOKHOUSE-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(-c2cccc(O)c2)nc1NCC1CC1
Aliases
BDBM655732 (preferred) 2-((cyclopropylmethyl)amino)-6-(3-hydroxyphenyl)-N-methylnicotinamide (source_name) BDBM655732 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM655732 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655732 Open - 10.7270/Q22N56JB
PubChem CID126472319 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(-c2cccc(O)c2)nc1NCC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032961/BDB032961.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032961/BDB032961.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032961/BDB032961.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032961/BDB032961.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032961/BDB032961.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655732 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1