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BDBM582221

E3L029002
Internal ID: BDB029002
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029002/BDB029002.sdf
Basic Properties
Compound ID
E3L029002
Internal ID
BDB029002
Molecular formula
C28H28ClFN8O6
Molecular weight
627.033000
Exact mass
626.180437
XLogP
1.8679
TPSA
178.8600
HBA / HBD
10 / 4
Rotatable bonds
6
Heavy atoms / rings
44 / 6
Activity summary
Kd unknown 2.32000000 nM
1 activity record(s) imported
InChIKey
PSSREJSDJJNXLS-LBPRGKRZSA-N
SMILES
Cc1nc2c(c(-c3cc(C(N)=O)c(O)c4c3OCO4)cn2CC(=O)Nc2cc(N3CCNC[C@@H]3C)nc(F)c2Cl)c(=O)n1C
Aliases
BDBM582221 (preferred) BDBM582221 (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:BDBM582221 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582221 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2c(c(-c3cc(C(N)=O)c(O)c4c3OCO4)cn2CC(=O)Nc2cc(N3CCNC[C@@H]3C)nc(F)c2Cl)c(=O)n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029002/BDB029002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029002/BDB029002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029002/BDB029002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029002/BDB029002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029002/BDB029002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582221 Kd 2.32 nM Very high DOI: 10.7270/Q22B92WK 1