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BDBM150052

E3L006665
Internal ID: BDB006665
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006665/BDB006665.sdf
Basic Properties
Compound ID
E3L006665
Internal ID
BDB006665
Molecular formula
C27H29ClN8O3
Molecular weight
549.035000
Exact mass
548.205114
XLogP
5.0470
TPSA
110.7500
HBA / HBD
7 / 0
Rotatable bonds
4
Heavy atoms / rings
39 / 6
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
FBVNCAODGGVJCK-UHFFFAOYSA-N
SMILES
Cc1nn(C2CC2)c2c1C(c1ccc(Cl)cc1)N(c1cc(N(C)C(=O)OC(C)(C)C)c3nnc(C)n3n1)C2=O
Aliases
BDBM150052 (preferred) BDBM150052 (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:BDBM150052 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150052 Open - 10.7270/Q2NK3CRX
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C2CC2)c2c1C(c1ccc(Cl)cc1)N(c1cc(N(C)C(=O)OC(C)(C)C)c3nnc(C)n3n1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006665/BDB006665.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006665/BDB006665.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006665/BDB006665.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006665/BDB006665.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006665/BDB006665.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150052 IC50 >37000 nM Low DOI: 10.7270/Q2NK3CRX 1