Found 4 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM13174
((2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamin...)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)Oc1ccccc1)C(C)(C)C |r| Show InChI InChI=1S/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-23(39-22-14-7-6-8-15-22)18-26(35)29(37)33-25-17-11-13-21-12-9-10-16-24(21)25/h6-10,12,14-16,20,23,25-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23-,25+,26-,27+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| DrugBank
PDB
Article
PubMed
| n/a | n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a |
Queen's University of Belfast
Curated by ChEMBL
| Assay Description
Binding affinity to XIAP BIR3-domain (unknown origin) |
Bioorg Med Chem 21: 5004-11 (2013)
Article DOI: 10.1016/j.bmc.2013.06.055
BindingDB Entry DOI: 10.7270/Q2SQ91S4 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50438756
(CHEMBL2414998)Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r| Show InChI InChI=1S/C32H44N6O6/c1-19(2)27(37-29(41)20(3)34-4)32(44)38-16-8-11-26(38)31(43)36-25(18-21-9-6-5-7-10-21)30(42)35-24(28(33)40)17-22-12-14-23(39)15-13-22/h5-7,9-10,12-15,19-20,24-27,34,39H,8,11,16-18H2,1-4H3,(H2,33,40)(H,35,42)(H,36,43)(H,37,41)/t20-,24-,25-,26-,27-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a |
Queen's University of Belfast
Curated by ChEMBL
| Assay Description
Binding affinity to XIAP BIR3-domain (unknown origin) |
Bioorg Med Chem 21: 5004-11 (2013)
Article DOI: 10.1016/j.bmc.2013.06.055
BindingDB Entry DOI: 10.7270/Q2SQ91S4 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50438755
(CHEMBL3037930)Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)c1ccccc1 |r| Show InChI InChI=1S/C30H40N6O6/c1-17(2)24(34-27(39)18(3)31)30(42)36-15-7-10-23(36)28(40)35-25(20-8-5-4-6-9-20)29(41)33-22(26(32)38)16-19-11-13-21(37)14-12-19/h4-6,8-9,11-14,17-18,22-25,37H,7,10,15-16,31H2,1-3H3,(H2,32,38)(H,33,41)(H,34,39)(H,35,40)/t18-,22-,23-,24-,25-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a |
Queen's University of Belfast
Curated by ChEMBL
| Assay Description
Binding affinity to XIAP BIR3-domain (unknown origin) |
Bioorg Med Chem 21: 5004-11 (2013)
Article DOI: 10.1016/j.bmc.2013.06.055
BindingDB Entry DOI: 10.7270/Q2SQ91S4 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50438757
(CHEMBL2414997)Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r| Show InChI InChI=1S/C31H42N6O6/c1-18(2)26(36-28(40)19(3)32)31(43)37-15-7-10-25(37)30(42)35-24(17-20-8-5-4-6-9-20)29(41)34-23(27(33)39)16-21-11-13-22(38)14-12-21/h4-6,8-9,11-14,18-19,23-26,38H,7,10,15-17,32H2,1-3H3,(H2,33,39)(H,34,41)(H,35,42)(H,36,40)/t19-,23-,24-,25-,26-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 60 | n/a | n/a | n/a | n/a | n/a |
Queen's University of Belfast
Curated by ChEMBL
| Assay Description
Binding affinity to XIAP BIR3-domain (unknown origin) |
Bioorg Med Chem 21: 5004-11 (2013)
Article DOI: 10.1016/j.bmc.2013.06.055
BindingDB Entry DOI: 10.7270/Q2SQ91S4 |
More data for this
Ligand-Target Pair | |
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