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BDBM536475

E3L023809
Internal ID: BDB023809
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB023809/BDB023809.sdf
Basic Properties
Compound ID
E3L023809
Internal ID
BDB023809
Molecular formula
C30H31ClF2N8O4
Molecular weight
641.079000
Exact mass
640.212486
XLogP
3.1098
TPSA
151.6100
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
45 / 6
Activity summary
Kd unknown 98.00000000 nM
1 activity record(s) imported
InChIKey
CRNDOQUVHYQTBI-GJZGRUSLSA-N
SMILES
C[C@H]1CN(C)C[C@H](C)N1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n4c(nc32)CCC4)c(Cl)cn1
Aliases
BDBM536475 (preferred) BDBM536475 (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:BDBM536475 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM536475 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(C)C[C@H](C)N1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n4c(nc32)CCC4)c(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023809/BDB023809.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023809/BDB023809.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023809/BDB023809.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023809/BDB023809.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023809/BDB023809.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM536475 Kd 98 nM High DOI: 10.7270/Q2Z60S71 1