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BDBM380709

E3L016865
Internal ID: BDB016865
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016865/BDB016865.sdf
Basic Properties
Compound ID
E3L016865
Internal ID
BDB016865
Molecular formula
C28H28ClN7O2
Molecular weight
530.032000
Exact mass
529.199301
XLogP
4.1666
TPSA
81.3100
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
38 / 7
Activity summary
IC50 unknown 3950.00000000 nM
1 activity record(s) imported
InChIKey
NUBBUOMZQPTGKS-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3nc(C4=CCN(C)CC4)n(C4COC4)c3C2c2ccc(Cl)cc2)cc2c1nnn2C
Aliases
BDBM380709 (preferred) BDBM380709 (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:BDBM380709 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380709 Open - 10.7270/Q2TM7DFQ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3nc(C4=CCN(C)CC4)n(C4COC4)c3C2c2ccc(Cl)cc2)cc2c1nnn2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016865/BDB016865.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016865/BDB016865.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016865/BDB016865.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016865/BDB016865.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016865/BDB016865.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380709 IC50 3950 nM Low DOI: 10.7270/Q2TM7DFQ 1