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BDBM50575

E3L002930
Internal ID: BDB002930
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002930/BDB002930.sdf
Basic Properties
Compound ID
E3L002930
Internal ID
BDB002930
Molecular formula
C20H21N7O3S
Molecular weight
439.501000
Exact mass
439.142659
XLogP
0.6077
TPSA
165.6200
HBA / HBD
10 / 4
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 20700.00000000 nM
2 activity record(s) imported
InChIKey
XWFGKTKKMRNSRI-UHFFFAOYSA-N
SMILES
N#Cc1c(N(CCO)CCO)nc(N)c2c(N)nc3c(c12)CC(=O)N3Cc1cccs1
Aliases
BDBM50575 (preferred) 5,6-diamino-8-[bis(2-hydroxyethyl)amino]-2-oxo-3-(thiophen-2-ylmethyl)-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (source_name) BDBM50575 (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:BDBM50575 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID4426072 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c(N(CCO)CCO)nc(N)c2c(N)nc3c(c12)CC(=O)N3Cc1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002930/BDB002930.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002930/BDB002930.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002930/BDB002930.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002930/BDB002930.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002930/BDB002930.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50575 IC50 20700 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50575 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1