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BDBM32061

E3L001551
Internal ID: BDB001551
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001551/BDB001551.sdf
Basic Properties
Compound ID
E3L001551
Internal ID
BDB001551
Molecular formula
C17H21N7
Molecular weight
323.404000
Exact mass
323.185844
XLogP
1.8663
TPSA
108.0900
HBA / HBD
7 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 181.00000000 nM
2 activity record(s) imported
InChIKey
SSWVPYMSHHEYAB-UHFFFAOYSA-N
SMILES
N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12
Aliases
BDBM32061 (preferred) 1,8-Diamino-3,6-bis(pyrrolidin-1-yl)-2,7-naphthyridine-4-carbonitrile (source_name) BDBM32061 (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:BDBM32061 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32061 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2997948 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001551/BDB001551.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001551/BDB001551.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001551/BDB001551.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001551/BDB001551.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001551/BDB001551.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM32061 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM32061 IC50 181 nM Moderate DOI: 10.7270/Q2JS9NZB 1