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BDBM349482

E3L016403
Internal ID: BDB016403
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016403/BDB016403.sdf
Basic Properties
Compound ID
E3L016403
Internal ID
BDB016403
Molecular formula
C23H27N5O
Molecular weight
389.503000
Exact mass
389.221560
XLogP
4.1234
TPSA
80.2500
HBA / HBD
5 / 4
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
FMBMAQIQOYEWJY-XEICSXMPSA-N
SMILES
CN/C=C(\C=N)c1ccc2c(c1)CCCN2c1cccc2c1N[C@H](C)CC(=O)N2
Aliases
BDBM349482 (preferred) BDBM349482 (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:BDBM349482 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349482 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)CCCN2c1cccc2c1N[C@H](C)CC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016403/BDB016403.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016403/BDB016403.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016403/BDB016403.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016403/BDB016403.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016403/BDB016403.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349482 IC50 14 nM High DOI: 10.7270/Q2GM89FR 1