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BDBM50273699

E3L050676
Internal ID: BDB050676
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489 Dock with Q13490 Dock with Q96P09
Structure
/e3_file/ligand_db/generated/BDB050676/BDB050676.sdf
Basic Properties
Compound ID
E3L050676
Internal ID
BDB050676
Molecular formula
C35H41N5O4
Molecular weight
595.744000
Exact mass
595.315855
XLogP
2.8195
TPSA
110.8500
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
44 / 5
Activity summary
Ki unknown 1.30000000 nM
8 activity record(s) imported
InChIKey
YBYZHVZWINISJO-XPSCAIQQSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
Aliases
BDBM50273699 (preferred) BDBM50273699 (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:BDBM50273699 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:BDBM50273699 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:BDBM50273699 medium
; target=Baculoviral IAP repeat-containing protein 2
Q96P09 BIRC8;ILP2
Baculoviral IAP repeat-containing protein 8		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50273699 medium
; target=Baculoviral IAP repeat-containing protein 8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50273699 Open - 10.1021/jm100487z; 10.1021/jm801254r PMID: 20684551; 19049347
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]1CN(C(=O)Cc2ccccc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050676/BDB050676.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050676/BDB050676.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050676/BDB050676.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050676/BDB050676.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050676/BDB050676.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50273699 IC50 9 nM Very high DOI: 10.1021/jm100487z
PMID: 20684551 		1
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50273699 Ki 1.3 nM Very high DOI: 10.1021/jm100487z
PMID: 20684551 		1
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50273699 Ki 1.5 nM Very high DOI: 10.1021/jm801254r
PMID: 19049347 		1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM50273699 IC50 26 nM High DOI: 10.1021/jm100487z
PMID: 20684551 		1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM50273699 Ki 6.3 nM Very high DOI: 10.1021/jm100487z
PMID: 20684551 		1
Baculoviral IAP repeat-containing protein 8
Q96P09
E3 ligase component 		BindingDB:BDBM50273699 Ki 4.2 nM Very high DOI: 10.1021/jm801254r
PMID: 19049347 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50273699 IC50 370 nM Moderate DOI: 10.1021/jm100487z
PMID: 20684551 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50273699 Ki 111 nM Moderate DOI: 10.1021/jm100487z
PMID: 20684551 		1