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

E3L016372
Internal ID: BDB016372
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016372/BDB016372.sdf
Basic Properties
Compound ID
E3L016372
Internal ID
BDB016372
Molecular formula
C18H19N3O2
Molecular weight
309.369000
Exact mass
309.147727
XLogP
2.8558
TPSA
70.2300
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 495.00000000 nM
1 activity record(s) imported
InChIKey
NPIBELBOLYILRH-LLVKDONJSA-N
SMILES
CNC(=O)c1ccc(-c2cccc3c2N[C@H](C)CC(=O)N3)cc1
Aliases
BDBM349450 (preferred) N-methyl-4-[(4R)-4- (source_name) BDBM349450 (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:BDBM349450 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349450 Open - 10.7270/Q2GM89FR
PubChem CID121278061 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(-c2cccc3c2N[C@H](C)CC(=O)N3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016372/BDB016372.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016372/BDB016372.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016372/BDB016372.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016372/BDB016372.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016372/BDB016372.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349450 IC50 495 nM Moderate DOI: 10.7270/Q2GM89FR 1