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BDBM26218

E3L000857

Internal ID: BDB000857

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490 Dock with Q96P09

Structure

/e3_file/ligand_db/generated/BDB000857/BDB000857.sdf

Basic Properties

Compound ID

E3L000857

Internal ID

BDB000857

Molecular formula

C28H36N4O3

Molecular weight

476.621000

Exact mass

476.278741

XLogP

2.9185

TPSA

90.5400

HBA / HBD

4 / 3

Rotatable bonds

Heavy atoms / rings

35 / 4

Activity summary

Ki unknown 0.80000000 nM
36 activity record(s) imported

InChIKey

XBTLZUHJBOBKRG-HCUBDLJJSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O

Aliases

BDBM26218 (preferred) (3S,6S,10aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (source_name) BDBM26218 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P98170	XIAP;API3;BIRC4;IAP3 E3 ubiquitin-protein ligase XIAP	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM26218	medium ; target=E3 ubiquitin-protein ligase XIAP
Q13489	BIRC3;API2;MIHC;RNF49 Baculoviral IAP repeat-containing protein 3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM26218	medium ; target=Baculoviral IAP repeat-containing protein 3
Q13490	BIRC2;API1;MIHB;RNF48 Baculoviral IAP repeat-containing protein 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM26218	medium ; target=Baculoviral IAP repeat-containing protein 2
Q96P09	BIRC8;ILP2 Baculoviral IAP repeat-containing protein 8	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM26218	medium ; target=Baculoviral IAP repeat-containing protein 8

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM26218	Open	-	10.1021/jm8006849; 10.1021/jm801101z; 10.1021/jm100487z; 10.1021/jm101651b; 10.1021/jm201072x; 10.1021/acs.jmedchem.8b01668; 10.1021/jm801254r PMID: 18954041; 19138149; 20684551; 21462933; 22148838; 30676015; 19049347
PubChem	CID24754886	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000857/BDB000857.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000857/BDB000857.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000857/BDB000857.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000857/BDB000857.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000857/BDB000857.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM26218	IC50	46 nM	High	DOI: 10.1021/jm201072x PMID: 22148838	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM26218	IC50	46 nM	High	DOI: 10.1021/jm100487z PMID: 20684551	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM26218	IC50	38 nM	High	DOI: 10.1021/jm101651b PMID: 21462933	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM26218	IC50	60 nM	High	DOI: 10.1021/jm101651b PMID: 21462933	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM26218	Ki	6.7 nM	Very high	DOI: 10.1021/jm201072x PMID: 22148838	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM26218	Ki	1 nM	Very high	DOI: 10.1021/jm801254r PMID: 19049347	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM26218	Ki	6.8 nM	Very high	DOI: 10.1021/jm101651b PMID: 21462933	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM26218	Ki	6.7 nM	Very high	DOI: 10.1021/jm100487z PMID: 20684551	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM26218	Ki	0.8 nM	Very high	DOI: 10.1021/jm801101z PMID: 19138149	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM26218	Ki	18 nM	High	DOI: 10.1021/jm101651b PMID: 21462933	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM26218	IC50	75 nM	High	DOI: 10.1021/jm100487z PMID: 20684551	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM26218	IC50	70 nM	High	DOI: 10.1021/jm101651b PMID: 21462933	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM26218	IC50	75 nM	High	DOI: 10.1021/jm201072x PMID: 22148838	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM26218	Ki	1.84 nM	Very high	DOI: 10.1021/jm801101z PMID: 19138149	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM26218	Ki	18 nM	High	DOI: 10.1021/jm100487z PMID: 20684551	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM26218	Ki	18 nM	High	DOI: 10.1021/jm201072x PMID: 22148838	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM26218	Ki	18 nM	High	DOI: 10.1021/jm101651b PMID: 21462933	1
Baculoviral IAP repeat-containing protein 8 Q96P09 E3 ligase component	BindingDB:BDBM26218	Ki	1.8 nM	Very high	DOI: 10.1021/jm801254r PMID: 19049347	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM26218	IC50	819 nM	Moderate	DOI: 10.1021/jm101651b PMID: 21462933	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM26218	IC50	636 nM	Moderate	DOI: 10.1021/jm100487z PMID: 20684551	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM26218	IC50	1240 nM	Low	DOI: 10.1021/jm101651b PMID: 21462933	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM26218	IC50	438 nM	Moderate	DOI: 10.1021/acs.jmedchem.8b01668 PMID: 30676015	2 source records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM26218	IC50	636 nM	Moderate	DOI: 10.1021/jm201072x PMID: 22148838	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM26218	IC50	18900 nM	Low	DOI: 10.1021/jm201072x PMID: 22148838	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM26218	IC50	5600 nM	Low	DOI: 10.1021/acs.jmedchem.8b01668 PMID: 30676015	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM26218	IC50	1240 nM	Low	DOI: 10.1021/jm201072x PMID: 22148838	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM26218	Kd	26 nM	High	DOI: 10.1021/acs.jmedchem.8b01668 PMID: 30676015	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM26218	Ki	248 nM	Moderate	DOI: 10.1021/jm101651b PMID: 21462933	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM26218	Ki	8200 nM	Low	DOI: 10.1021/jm201072x PMID: 22148838	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM26218	Ki	26 nM	High	DOI: 10.1021/jm801101z PMID: 19138149	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM26218	Ki	408 nM	Moderate	DOI: 10.1021/jm101651b PMID: 21462933	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM26218	Ki	26 nM	High	DOI: 10.1021/jm8006849 PMID: 18954041	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM26218	Ki	408 nM	Moderate	DOI: 10.1021/jm201072x PMID: 22148838	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM26218	Ki	191 nM	Moderate	DOI: 10.1021/jm100487z PMID: 20684551	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM26218	Ki	191 nM	Moderate	DOI: 10.1021/jm201072x PMID: 22148838	1