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BDBM349493

E3L016414
Internal ID: BDB016414
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016414/BDB016414.sdf
Basic Properties
Compound ID
E3L016414
Internal ID
BDB016414
Molecular formula
C22H25N5O
Molecular weight
375.476000
Exact mass
375.205910
XLogP
3.7333
TPSA
80.2500
HBA / HBD
5 / 4
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 46.00000000 nM
1 activity record(s) imported
InChIKey
JGAGIBRPAVPTQI-SIRXYNLZSA-N
SMILES
CN/C=C(\C=N)c1ccc2c(c1)CCN2c1cccc2c1N[C@H](C)CC(=O)N2
Aliases
BDBM349493 (preferred) BDBM349493 (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:BDBM349493 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349493 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)c1ccc2c(c1)CCN2c1cccc2c1N[C@H](C)CC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016414/BDB016414.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016414/BDB016414.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016414/BDB016414.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016414/BDB016414.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016414/BDB016414.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349493 IC50 46 nM High DOI: 10.7270/Q2GM89FR 1