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Rifamycin

E3L054928
Internal ID: BDB054928
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB054928/BDB054928.sdf
Basic Properties
Compound ID
E3L054928
Internal ID
BDB054928
Molecular formula
C37H47NO12
Molecular weight
697.778000
Exact mass
697.309826
XLogP
4.7541
TPSA
201.3100
HBA / HBD
12 / 6
Rotatable bonds
2
Heavy atoms / rings
50 / 5
Activity summary
Kd unknown 1000000.00000000 nM
1 activity record(s) imported
InChIKey
HJYYPODYNSCCOU-ODRIEIDWSA-N
SMILES
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
Aliases
BDBM50391000 (preferred) Rifamycin (source_name) BDBM50391000 (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:BDBM50391000 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50391000 Open - 10.1021/acs.jmedchem.7b00313 PMID: 28471657
PubChem CID6324616 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054928/BDB054928.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054928/BDB054928.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054928/BDB054928.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054928/BDB054928.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054928/BDB054928.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50391000 Kd 1000000 nM Low DOI: 10.1021/acs.jmedchem.7b00313
PMID: 28471657 		1