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BDBM32579

E3L001572
Internal ID: BDB001572
Activity data available Local docking-ready structure
Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB001572/BDB001572.sdf
Basic Properties
Compound ID
E3L001572
Internal ID
BDB001572
Molecular formula
C27H36N6O3
Molecular weight
492.624000
Exact mass
492.284889
XLogP
2.7461
TPSA
116.3200
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
Ki unknown 37.00000000 nM
3 activity record(s) imported
InChIKey
JVEUWDBVAHOBCS-TZYHBYERSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1-c1ncccn1)C1CCCCC1
Aliases
BDBM32579 (preferred) (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-pyrimidin-2-ylphenyl)pyrrolidine-2-carboxamide (source_name) BDBM32579 (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:BDBM32579 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:BDBM32579 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32579 Open - 10.1021/cb900083m PMID: 19492850
PubChem CID44237041 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)N1CCC[C@H]1C(=O)Nc1ccccc1-c1ncccn1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001572/BDB001572.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001572/BDB001572.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001572/BDB001572.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001572/BDB001572.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001572/BDB001572.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM32579 Ki 37 nM High DOI: 10.1021/cb900083m
PMID: 19492850 		1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM32579 Ki 114 nM Moderate DOI: 10.1021/cb900083m
PMID: 19492850 		1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM32579 Ki 5050 nM Low DOI: 10.1021/cb900083m
PMID: 19492850 		1