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BDBM50558065

E3L060559
Internal ID: BDB060559
Activity data available Local docking-ready structure
Dock with Q12830 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB060559/BDB060559.sdf
Basic Properties
Compound ID
E3L060559
Internal ID
BDB060559
Molecular formula
C23H21ClN6
Molecular weight
416.916000
Exact mass
416.151622
XLogP
5.1285
TPSA
72.8600
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 2200.00000000 nM
2 activity record(s) imported
InChIKey
SBRJLPKKZHHGCO-CQSZACIVSA-N
SMILES
Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)C[C@H]2C
Aliases
BDBM50558065 (preferred) 5-[(4r)-6-(4-Chlorophenyl)-1,4-Dimethyl-5,6-Dihydro-4h-[1,2,4]triazolo[4,3-A][1,5]benzodiazepin-8-Yl]pyridin-2-Amine (source_name) BDBM50558065 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q12830 BPTF;FAC1;FALZ
Nucleosome-remodeling factor subunit BPTF		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50558065 medium
; target=Nucleosome-remodeling factor subunit BPTF
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50558065 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50558065 Open - 10.1021/ml500411h PMID: 26985289
PubChem CID71466419 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)C[C@H]2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060559/BDB060559.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060559/BDB060559.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060559/BDB060559.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060559/BDB060559.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060559/BDB060559.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50558065 IC50 2200 nM Low DOI: 10.1021/ml500411h
PMID: 26985289 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50558065 IC50 >15000 nM Low DOI: 10.1021/ml500411h
PMID: 26985289 		1