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BDBM32578

E3L001571

Internal ID: BDB001571

Activity data available Local docking-ready structure

Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB001571/BDB001571.sdf

Basic Properties

Compound ID

E3L001571

Internal ID

BDB001571

Molecular formula

C28H40N6O3

Molecular weight

508.667000

Exact mass

508.316189

XLogP

3.0292

TPSA

108.3600

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

37 / 4

Activity summary

Ki unknown 10.00000000 nM
3 activity record(s) imported

InChIKey

IBBHIZXRMBKKII-IYNDAXALSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1C(=O)Nc1cc(C)nn1-c1ccccc1)C1CCCCC1

Aliases

BDBM32578 (preferred) (2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide (source_name) BDBM32578 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q13489	BIRC3;API2;MIHC;RNF49 Baculoviral IAP repeat-containing protein 3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM32578	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:BDBM32578	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM32578	Open	-	10.1021/cb900083m PMID: 19492850
PubChem	CID44237040	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)Nc1cc(C)nn1-c1ccccc1)C1CCCCC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001571/BDB001571.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001571/BDB001571.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001571/BDB001571.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001571/BDB001571.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001571/BDB001571.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM32578	Ki	10 nM	Very high	DOI: 10.1021/cb900083m PMID: 19492850	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM32578	Ki	2400 nM	Low	DOI: 10.1021/cb900083m PMID: 19492850	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM32578	Ki	52 nM	High	DOI: 10.1021/cb900083m PMID: 19492850	1