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BDBM349228

E3L016160
Internal ID: BDB016160
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016160/BDB016160.sdf
Basic Properties
Compound ID
E3L016160
Internal ID
BDB016160
Molecular formula
C23H28N6O2
Molecular weight
420.517000
Exact mass
420.227374
XLogP
3.0211
TPSA
133.1200
HBA / HBD
7 / 7
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 57.00000000 nM
1 activity record(s) imported
InChIKey
SAMHRXKRKNWIPH-YRFBVEPNSA-N
SMILES
CN/C=C(\C=N)C(=N)c1cc(-c2cccc3c2N[C@H](C)CC(=O)N3)ccc1NCCO
Aliases
BDBM349228 (preferred) BDBM349228 (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:BDBM349228 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349228 Open - 10.7270/Q2GM89FR
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN/C=C(\C=N)C(=N)c1cc(-c2cccc3c2N[C@H](C)CC(=O)N3)ccc1NCCO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016160/BDB016160.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016160/BDB016160.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016160/BDB016160.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016160/BDB016160.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016160/BDB016160.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349228 IC50 57 nM High DOI: 10.7270/Q2GM89FR 1