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BDBM50239364

E3L049445
Internal ID: BDB049445
Activity data available Local docking-ready structure
Dock with P41182 Dock with Q05516
Structure
/e3_file/ligand_db/generated/BDB049445/BDB049445.sdf
Basic Properties
Compound ID
E3L049445
Internal ID
BDB049445
Molecular formula
C25H27ClN6O4
Molecular weight
510.982000
Exact mass
510.178231
XLogP
2.9401
TPSA
104.4600
HBA / HBD
8 / 2
Rotatable bonds
1
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 6100.00000000 nM
3 activity record(s) imported
InChIKey
QRERFNICIICVTE-QLVMYSCWSA-N
SMILES
CN1C(=O)CCc2cc3cc(c21)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
Aliases
BDBM50239364 (preferred) BDBM50239364 (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:BDBM50239364 medium
; target=B-cell lymphoma 6 protein
Q05516 ZBTB16;PLZF;ZNF145
Zinc finger and BTB domain-containing protein 16		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50239364 medium
; target=Zinc finger and BTB domain-containing protein 16
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50239364 Open - 10.1021/acs.jmedchem.7b00359 PMID: 28485934
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)CCc2cc3cc(c21)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049445/BDB049445.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049445/BDB049445.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049445/BDB049445.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049445/BDB049445.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049445/BDB049445.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50239364 IC50 6100 nM Low DOI: 10.1021/acs.jmedchem.7b00359
PMID: 28485934 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50239364 IC50 6310 nM Low DOI: 10.1021/acs.jmedchem.7b00359
PMID: 28485934 		1
Zinc finger and BTB domain-containing protein 16
Q05516
E3 ligase component 		BindingDB:BDBM50239364 IC50 >30000 nM Low DOI: 10.1021/acs.jmedchem.7b00359
PMID: 28485934 		1