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BDBM627124

E3L031334
Internal ID: BDB031334
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031334/BDB031334.sdf
Basic Properties
Compound ID
E3L031334
Internal ID
BDB031334
Molecular formula
C18H15N5O2
Molecular weight
333.351000
Exact mass
333.122575
XLogP
2.5090
TPSA
95.5700
HBA / HBD
3 / 3
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
Kd unknown 781.00000000 nM
2 activity record(s) imported
InChIKey
XZAGJIVFIRWQQI-UHFFFAOYSA-N
SMILES
Cn1ccc(-c2cccc(NC(=O)c3ccc4[nH]c(=O)[nH]c4c3)c2)n1
Aliases
BDBM627124 (preferred) N-[3-(1-methylpyrazol-3-yl)phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide (source_name) BDBM627124 (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:BDBM627124 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627124 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627124 Open - 10.7270/Q2HD80T6
PubChem CID137526089 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc(-c2cccc(NC(=O)c3ccc4[nH]c(=O)[nH]c4c3)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031334/BDB031334.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031334/BDB031334.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031334/BDB031334.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031334/BDB031334.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031334/BDB031334.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627124 Kd 781 nM Moderate DOI: 10.7270/Q2HD80T6 2 source records