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BDBM32580

E3L001573

Internal ID: BDB001573

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB001573/BDB001573.sdf

Basic Properties

Compound ID

E3L001573

Internal ID

BDB001573

Molecular formula

C28H38N6O3

Molecular weight

506.651000

Exact mass

506.300539

XLogP

2.9921

TPSA

116.3200

HBA / HBD

6 / 3

Rotatable bonds

Heavy atoms / rings

37 / 4

Activity summary

Ki unknown 16.00000000 nM
8 activity record(s) imported

InChIKey

HNXBUVYVPBCESY-WJNSRDFLSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1C(=O)Nc1ccccc1-c1ncccn1)C1CCCCC1

Aliases

BDBM32580 (preferred) (3s)-1-{(2s)-2-Cyclohexyl-2-[(N-Methyl-L-Alanyl)amino]acetyl}-3-Methyl-N-(2-Pyrimidin-2-Ylphenyl)-L-Prolinamide (source_name) BDBM32580 (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:BDBM32580	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:BDBM32580	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:BDBM32580	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM32580	Open	-	10.7270/Q27D30C0; 10.1021/acs.jmedchem.8b01668; 10.1021/cb900083m PMID: 32966895; 30676015; 19492850
PubChem	CID42609700	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](C(=O)N1CC[C@H](C)[C@H]1C(=O)Nc1ccccc1-c1ncccn1)C1CCCCC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001573/BDB001573.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001573/BDB001573.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001573/BDB001573.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001573/BDB001573.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001573/BDB001573.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM32580	Kd	85 nM	High	DOI: 10.1021/acs.jmedchem.8b01668 PMID: 30676015	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM32580	Ki	16 nM	High	DOI: 10.1021/cb900083m PMID: 19492850	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM32580	Ki	16 nM	High	DOI: 10.7270/Q27D30C0 PMID: 32966895	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM32580	Kd	3400 nM	Low	DOI: 10.1021/acs.jmedchem.8b01668 PMID: 30676015	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM32580	Ki	>34000 nM	Low	DOI: 10.1021/cb900083m PMID: 19492850	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM32580	Ki	85 nM	High	DOI: 10.1021/cb900083m PMID: 19492850	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM32580	Kd	16 nM	High	DOI: 10.1021/acs.jmedchem.8b01668 PMID: 30676015	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM32580	Ki	>37000 nM	Low	DOI: 10.7270/Q27D30C0 PMID: 32966895	1