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BDBM34687

E3L001868
Internal ID: BDB001868
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001868/BDB001868.sdf
Basic Properties
Compound ID
E3L001868
Internal ID
BDB001868
Molecular formula
C21H23N5OS
Molecular weight
393.516000
Exact mass
393.162331
XLogP
4.3484
TPSA
85.8300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 53700.00000000 nM
2 activity record(s) imported
InChIKey
URGDMIFJKCBJNY-UHFFFAOYSA-N
SMILES
CCCCCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21
Aliases
BDBM34687 (preferred) 2-amino-1-pentyl-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (source_name) BDBM34687 (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:BDBM34687 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34687 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1864686 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001868/BDB001868.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001868/BDB001868.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001868/BDB001868.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001868/BDB001868.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001868/BDB001868.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34687 IC50 53700 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34687 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1