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BDBM536461

E3L023795
Internal ID: BDB023795
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB023795/BDB023795.sdf
Basic Properties
Compound ID
E3L023795
Internal ID
BDB023795
Molecular formula
C31H29ClF6N8O4
Molecular weight
727.066000
Exact mass
726.190448
XLogP
4.1830
TPSA
151.6100
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
50 / 6
Activity summary
Kd unknown 134.00000000 nM
1 activity record(s) imported
InChIKey
HPFNQVXPHMIRLD-AWEZNQCLSA-N
SMILES
C[C@H]1CN(CCC(F)(F)F)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n4c(nc32)CCC4)c(Cl)c(F)n1
Aliases
BDBM536461 (preferred) BDBM536461 (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:BDBM536461 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM536461 Open - 10.7270/Q2Z60S71
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CN(CCC(F)(F)F)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n4c(nc32)CCC4)c(Cl)c(F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023795/BDB023795.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023795/BDB023795.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023795/BDB023795.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023795/BDB023795.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023795/BDB023795.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM536461 Kd 134 nM Moderate DOI: 10.7270/Q2Z60S71 1