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BDBM380678

E3L016834
Internal ID: BDB016834
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016834/BDB016834.sdf
Basic Properties
Compound ID
E3L016834
Internal ID
BDB016834
Molecular formula
C29H30ClN7O3
Molecular weight
560.058000
Exact mass
559.209866
XLogP
5.3822
TPSA
97.8600
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 4000.00000000 nM
1 activity record(s) imported
InChIKey
CPWCZLPJMXCWDY-UHFFFAOYSA-N
SMILES
COC(=O)N1CC=C(c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(C)c4nnc(C)n4c2)C3=O)CC1
Aliases
BDBM380678 (preferred) BDBM380678 (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:BDBM380678 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380678 Open - 10.7270/Q2TM7DFQ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CC=C(c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(C)c4nnc(C)n4c2)C3=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016834/BDB016834.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016834/BDB016834.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016834/BDB016834.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016834/BDB016834.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016834/BDB016834.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380678 IC50 4000 nM Low DOI: 10.7270/Q2TM7DFQ 1