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BDBM84005

E3L003742
Internal ID: BDB003742
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003742/BDB003742.sdf
Basic Properties
Compound ID
E3L003742
Internal ID
BDB003742
Molecular formula
C16H15N5O7S2
Molecular weight
453.458000
Exact mass
453.041290
XLogP
-0.5448
TPSA
184.5100
HBA / HBD
10 / 4
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 9930.00000000 nM
2 activity record(s) imported
InChIKey
OKBVVJOGVLARMR-QMTHXVAHSA-N
SMILES
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOCC(=O)O)c3csc(N)n3)[C@H]2SC1
Aliases
BDBM84005 (preferred) (6R,7R)-7-[[2-(2-amino-4-thiazolyl)-2-(carboxymethoxyimino)-1-oxoethyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (source_name) BDBM84005 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM84005 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM84005 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
PubChem CID54362 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOCC(=O)O)c3csc(N)n3)[C@H]2SC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003742/BDB003742.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003742/BDB003742.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003742/BDB003742.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003742/BDB003742.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003742/BDB003742.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM84005 EC50 9930 nM Low DOI: 10.7270/Q29C6VXX 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM84005 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1