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BDBM50532326

E3L059633
Internal ID: BDB059633
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB059633/BDB059633.sdf
Basic Properties
Compound ID
E3L059633
Internal ID
BDB059633
Molecular formula
C20H21N3O2
Molecular weight
335.407000
Exact mass
335.163377
XLogP
3.2745
TPSA
58.1000
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 20000.00000000 nM
3 activity record(s) imported
InChIKey
RJEMCUZKQLRUIS-SNAWJCMRSA-N
SMILES
C/C=C/Cn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O
Aliases
BDBM50532326 (preferred) 3-{6-[(2e)-But-2-En-1-Yl]-7-Oxo-6,7-Dihydro-1h-Pyrrolo[2,3-C]pyridin-4-Yl}-N,N-Dimethylbenzamide (source_name) BDBM50532326 (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:BDBM50532326 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50532326 Open - 10.1021/acs.jmedchem.6b00264; 10.7270/Q2TF02MF PMID: 27219867; 28606761
PubChem CID121335190 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C=C/Cn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059633/BDB059633.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059633/BDB059633.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059633/BDB059633.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059633/BDB059633.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059633/BDB059633.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50532326 IC50 >20000 nM Low DOI: 10.1021/acs.jmedchem.6b00264
PMID: 27219867 		2 source records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50532326 IC50 >20000 nM Low DOI: 10.7270/Q2TF02MF
PMID: 28606761 		1