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4-methyl-N-(5-methyl-

E3L016333
Internal ID: BDB016333
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016333/BDB016333.sdf
Basic Properties
Compound ID
E3L016333
Internal ID
BDB016333
Molecular formula
C15H17N5O2
Molecular weight
299.334000
Exact mass
299.138225
XLogP
2.1130
TPSA
98.9100
HBA / HBD
4 / 4
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 735.00000000 nM
1 activity record(s) imported
InChIKey
JBOZGOSJKLDQEU-UHFFFAOYSA-N
SMILES
Cc1cc(NC(=O)c2cccc3c2NC(C)CC(=O)N3)n[nH]1
Aliases
BDBM349411 (preferred) 4-methyl-N-(5-methyl- (source_name) BDBM349411 (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:BDBM349411 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349411 Open - 10.7270/Q2GM89FR
PubChem CID121277947 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(NC(=O)c2cccc3c2NC(C)CC(=O)N3)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016333/BDB016333.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016333/BDB016333.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016333/BDB016333.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016333/BDB016333.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016333/BDB016333.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349411 IC50 735 nM Moderate DOI: 10.7270/Q2GM89FR 1