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BDBM83973

E3L003710

Internal ID: BDB003710

Activity data available Local docking-ready structure

Dock with O14727

Structure

/e3_file/ligand_db/generated/BDB003710/BDB003710.sdf

Basic Properties

Compound ID

E3L003710

Internal ID

BDB003710

Molecular formula

C62H90N13O14P

Molecular weight

1272.453000

Exact mass

1271.646781

XLogP

3.1632

TPSA

460.0200

HBA / HBD

18 / 11

Rotatable bonds

Heavy atoms / rings

90 / 8

Activity summary

IC50 unknown 443.00000000 nM
2 activity record(s) imported

InChIKey

NEZOEVMZBDYNHZ-RQJMMSBLSA-N

SMILES

CC1=C2N=C(C=C3NC(=C(C)C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H](n6cnc7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O

Aliases

BDBM83973 (preferred) BDBM83973 (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:BDBM83973	medium ; target=Apoptotic protease-activating factor 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM83973	Open	-	10.7270/Q2JS9NZB; 10.7270/Q2F18X8S

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC1=C2N=C(C=C3NC(=C(C)C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H](n6cnc7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB003710/BDB003710.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB003710/BDB003710.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB003710/BDB003710.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB003710/BDB003710.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB003710/BDB003710.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Apoptotic protease-activating factor 1 O14727 E3 ligase component	BindingDB:BDBM83973	IC50	>100000 nM	Low	DOI: 10.7270/Q2F18X8S	1
Apoptotic protease-activating factor 1 O14727 E3 ligase component	BindingDB:BDBM83973	IC50	443 nM	Moderate	DOI: 10.7270/Q2JS9NZB	1