< Back to small molecule database

N-[4-[(4R)-4-methyl-

E3L016351
Internal ID: BDB016351
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016351/BDB016351.sdf
Basic Properties
Compound ID
E3L016351
Internal ID
BDB016351
Molecular formula
C17H19N3O3S
Molecular weight
345.424000
Exact mass
345.114712
XLogP
2.8677
TPSA
87.3000
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 503.00000000 nM
1 activity record(s) imported
InChIKey
DGHWBUAYMGUILM-LLVKDONJSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3ccc(NS(C)(=O)=O)cc3)c2N1
Aliases
BDBM349429 (preferred) N-[4-[(4R)-4-methyl- (source_name) BDBM349429 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM349429 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349429 Open - 10.7270/Q2GM89FR
PubChem CID121278036 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(-c3ccc(NS(C)(=O)=O)cc3)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016351/BDB016351.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016351/BDB016351.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016351/BDB016351.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016351/BDB016351.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016351/BDB016351.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349429 IC50 503 nM Moderate DOI: 10.7270/Q2GM89FR 1