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BDBM380662

E3L016818
Internal ID: BDB016818
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016818/BDB016818.sdf
Basic Properties
Compound ID
E3L016818
Internal ID
BDB016818
Molecular formula
C27H28ClN7O
Molecular weight
502.022000
Exact mass
501.204386
XLogP
4.9034
TPSA
80.3500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 2205.00000000 nM
1 activity record(s) imported
InChIKey
AURWSPRKUDZZIW-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3nc(C4=CCNCC4)n(C(C)C)c3C2c2ccc(Cl)cc2)cn2c(C)nnc12
Aliases
BDBM380662 (preferred) BDBM380662 (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:BDBM380662 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380662 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=CCNCC4)n(C(C)C)c3C2c2ccc(Cl)cc2)cn2c(C)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016818/BDB016818.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016818/BDB016818.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016818/BDB016818.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016818/BDB016818.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016818/BDB016818.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380662 IC50 2205 nM Low DOI: 10.7270/Q2TM7DFQ 1