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BDBM34699

E3L001870
Internal ID: BDB001870
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001870/BDB001870.sdf
Basic Properties
Compound ID
E3L001870
Internal ID
BDB001870
Molecular formula
C26H31N7O2
Molecular weight
473.581000
Exact mass
473.253923
XLogP
2.4849
TPSA
145.3900
HBA / HBD
8 / 3
Rotatable bonds
2
Heavy atoms / rings
35 / 8
Activity summary
IC50 unknown 73000.00000000 nM
2 activity record(s) imported
InChIKey
KZXIXPOPZHAIFY-UHFFFAOYSA-N
SMILES
N#Cc1c(N2CCCC(O)C2)nc(N)c2c(N)nc3c(c12)CC(=O)N3C12CC3CC(CC(C3)C1)C2
Aliases
BDBM34699 (preferred) 3-(1-adamantyl)-5,6-diamino-8-(3-hydroxypiperidin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (source_name) BDBM34699 (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:BDBM34699 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34699 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3962922 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c(N2CCCC(O)C2)nc(N)c2c(N)nc3c(c12)CC(=O)N3C12CC3CC(CC(C3)C1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001870/BDB001870.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001870/BDB001870.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001870/BDB001870.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001870/BDB001870.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001870/BDB001870.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34699 IC50 73000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34699 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1