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BDBM264435

E3L012422
Internal ID: BDB012422
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012422/BDB012422.sdf
Basic Properties
Compound ID
E3L012422
Internal ID
BDB012422
Molecular formula
C25H25ClN6O2
Molecular weight
476.968000
Exact mass
476.172752
XLogP
3.9645
TPSA
96.0100
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 5000.00000000 nM
1 activity record(s) imported
InChIKey
PASBWKAEFYVJHG-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)C(C(=N)C3CC3)=C(Nc3ccnn3C)C2c2ccc(Cl)cc2)cn(C)c1=O
Aliases
BDBM264435 (preferred) BDBM264435 (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:BDBM264435 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM264435 Open - 10.7270/Q27083FW
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)C(C(=N)C3CC3)=C(Nc3ccnn3C)C2c2ccc(Cl)cc2)cn(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012422/BDB012422.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012422/BDB012422.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012422/BDB012422.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012422/BDB012422.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012422/BDB012422.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM264435 IC50 5000 nM Low DOI: 10.7270/Q27083FW 1