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BDBM50587560

E3L061867
Internal ID: BDB061867
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB061867/BDB061867.sdf
Basic Properties
Compound ID
E3L061867
Internal ID
BDB061867
Molecular formula
C19H17ClN6O2
Molecular weight
396.838000
Exact mass
396.110151
XLogP
2.7382
TPSA
122.7000
HBA / HBD
6 / 4
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
CWFHDWACYRWCLF-JTQLQIEISA-N
SMILES
CNC(=O)[C@H](C)Nc1cc(=O)[nH]c2ccc(Nc3ccnc(Cl)c3C#N)cc12
Aliases
BDBM50587560 (preferred) (2S)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide (source_name) BDBM50587560 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41182 BCL6;BCL5;LAZ3;ZBTB27;ZNF51
B-cell lymphoma 6 protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50587560 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50587560 Open - 10.1021/acs.jmedchem.1c00946 PMID: 34846884
PubChem CID162368332 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)[C@H](C)Nc1cc(=O)[nH]c2ccc(Nc3ccnc(Cl)c3C#N)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061867/BDB061867.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061867/BDB061867.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061867/BDB061867.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061867/BDB061867.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061867/BDB061867.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50587560 IC50 550 nM Moderate DOI: 10.1021/acs.jmedchem.1c00946
PMID: 34846884 		1