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ent-PS-1

E3L001570
Internal ID: BDB001570
Activity data available Local docking-ready structure
Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB001570/BDB001570.sdf
Basic Properties
Compound ID
E3L001570
Internal ID
BDB001570
Molecular formula
C27H32ClN5O3S
Molecular weight
542.105000
Exact mass
541.191439
XLogP
4.1945
TPSA
96.4500
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
Ki > 34000.00000000 nM
3 activity record(s) imported
InChIKey
AVQIBLHJFPCFMB-BSLALVQMSA-N
SMILES
CN[C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1c1nc2c(-c3ccccc3Cl)nccc2s1)C1CCOCC1
Aliases
BDBM32577 (preferred) ent-PS-1 (source_name) BDBM32577 (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:BDBM32577 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:BDBM32577 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32577 Open - 10.1021/cb900083m PMID: 19492850
PubChem CID44237039 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]1c1nc2c(-c3ccccc3Cl)nccc2s1)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001570/BDB001570.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001570/BDB001570.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001570/BDB001570.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001570/BDB001570.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001570/BDB001570.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM32577 Ki >34000 nM Low DOI: 10.1021/cb900083m
PMID: 19492850 		1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM32577 Ki >34000 nM Low DOI: 10.1021/cb900083m
PMID: 19492850 		2 source records