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BDBM380683

E3L016839
Internal ID: BDB016839
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016839/BDB016839.sdf
Basic Properties
Compound ID
E3L016839
Internal ID
BDB016839
Molecular formula
C30H32ClN7O3
Molecular weight
574.085000
Exact mass
573.225516
XLogP
5.7723
TPSA
97.8600
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 6650.00000000 nM
1 activity record(s) imported
InChIKey
FOEVWVKNXOCNTG-UHFFFAOYSA-N
SMILES
CCOC(=O)N1CC=C(c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(C)c4nnc(C)n4c2)C3=O)CC1
Aliases
BDBM380683 (preferred) BDBM380683 (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:BDBM380683 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380683 Open - 10.7270/Q2TM7DFQ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=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/BDB016839/BDB016839.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016839/BDB016839.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016839/BDB016839.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016839/BDB016839.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016839/BDB016839.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380683 IC50 6650 nM Low DOI: 10.7270/Q2TM7DFQ 1