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L-Alanyl-L-Valyl-N-(2,2-Diphenylethyl)-L-Prolinamide

E3L001166
Internal ID: BDB001166
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q96CA5
Structure
/e3_file/ligand_db/generated/BDB001166/BDB001166.sdf
Basic Properties
Compound ID
E3L001166
Internal ID
BDB001166
Molecular formula
C27H36N4O3
Molecular weight
464.610000
Exact mass
464.278741
XLogP
2.4137
TPSA
104.5300
HBA / HBD
4 / 3
Rotatable bonds
9
Heavy atoms / rings
34 / 3
Activity summary
Ki unknown 43.00000000 nM
3 activity record(s) imported
InChIKey
ZJCCVSICICQPSQ-IGKWTDBASA-N
SMILES
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1
Aliases
BDBM27942 (preferred) L-Alanyl-L-Valyl-N-(2,2-Diphenylethyl)-L-Prolinamide (source_name) BDBM27942 (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:BDBM27942 medium
; target=E3 ubiquitin-protein ligase XIAP; Baculoviral IAP repeat-containing protein 7 E3 ubiquitin-protein ligase XIAP
Q96CA5 BIRC7;KIAP;LIVIN;MLIAP;RNF50;UNQ5800/PRO19607/PRO21344
Baculoviral IAP repeat-containing protein 7		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM27942 medium
; target=Baculoviral IAP repeat-containing protein 7 E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27942 Open - 10.1021/jm801450c PMID: 19228017
PubChem CID25195344 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001166/BDB001166.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001166/BDB001166.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001166/BDB001166.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001166/BDB001166.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001166/BDB001166.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 7 E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM27942 Ki 43 nM High DOI: 10.1021/jm801450c
PMID: 19228017 		1
Baculoviral IAP repeat-containing protein 7 E3 ubiquitin-protein ligase XIAP
Q96CA5
E3 ligase component 		BindingDB:BDBM27942 Ki 43 nM High DOI: 10.1021/jm801450c
PMID: 19228017 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM27942 Ki 345 nM Moderate DOI: 10.1021/jm801450c
PMID: 19228017 		1