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US9550796, Example 21

E3L012504
Internal ID: BDB012504
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012504/BDB012504.sdf
Basic Properties
Compound ID
E3L012504
Internal ID
BDB012504
Molecular formula
C20H16ClN5O
Molecular weight
377.835000
Exact mass
377.104338
XLogP
4.0774
TPSA
66.2900
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 5100.00000000 nM
1 activity record(s) imported
InChIKey
MBXHXEWZLTYTML-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3cc[nH]c3C2c2ccc(Cl)cc2)cn2c(C)nnc12
Aliases
BDBM274225 (preferred) US9550796, Example 21 (source_name) BDBM274225 (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:BDBM274225 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM274225 Open - 10.7270/Q2QN68SK
PubChem CID122553400 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3cc[nH]c3C2c2ccc(Cl)cc2)cn2c(C)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012504/BDB012504.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012504/BDB012504.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012504/BDB012504.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012504/BDB012504.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012504/BDB012504.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM274225 IC50 5100 nM Low DOI: 10.7270/Q2QN68SK 1