Found 5 hits Enz. Inhib. hit(s) with Target = 'E3 ubiquitin-protein ligase XIAP' and Ligand = 'BDBM50441334' 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)) | BDBM50441334
(CHEMBL2431755 | CHEMBL2436227)Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC11CCOCC1 |r,wU:7.6,wD:2.2,(17.87,-35.07,;18.27,-36.56,;19.76,-36.96,;20.15,-38.45,;20.85,-35.87,;20.45,-34.38,;22.33,-36.27,;23.42,-35.18,;24.75,-35.98,;24.6,-37.52,;26.2,-35.44,;27.31,-36.51,;27.32,-38.05,;28.57,-38.95,;30.03,-38.47,;31.49,-37.98,;28.1,-40.42,;29.02,-41.66,;30.54,-41.48,;31.46,-42.72,;30.84,-44.14,;29.31,-44.31,;28.4,-43.07,;26.87,-43.24,;25.33,-43.41,;26.56,-40.43,;25.55,-41.57,;24.05,-41.27,;23.56,-39.81,;24.58,-38.66,;26.08,-38.97,;26.67,-33.98,;28.21,-33.89,;28.9,-32.51,;28.05,-31.22,;26.51,-31.32,;25.83,-32.69,;24.3,-32.55,;23.23,-33.67,;23.24,-32.12,;21.92,-31.34,;20.57,-32.1,;20.56,-33.65,;21.89,-34.44,)| Show InChI InChI=1S/C34H32N6O4/c1-22(37-2)32(41)38-31-33(42)39(28-13-7-8-14-30(28)44-34(31)15-17-43-18-16-34)21-25-24-10-4-6-12-27(24)40(29(25)20-36)26-11-5-3-9-23(26)19-35/h3-14,22,31,37H,15-18,21H2,1-2H3,(H,38,41)/t22-,31+/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 | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T... |
J Med Chem 56: 7788-803 (2013)
Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441334
(CHEMBL2431755 | CHEMBL2436227)Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC11CCOCC1 |r,wU:7.6,wD:2.2,(17.87,-35.07,;18.27,-36.56,;19.76,-36.96,;20.15,-38.45,;20.85,-35.87,;20.45,-34.38,;22.33,-36.27,;23.42,-35.18,;24.75,-35.98,;24.6,-37.52,;26.2,-35.44,;27.31,-36.51,;27.32,-38.05,;28.57,-38.95,;30.03,-38.47,;31.49,-37.98,;28.1,-40.42,;29.02,-41.66,;30.54,-41.48,;31.46,-42.72,;30.84,-44.14,;29.31,-44.31,;28.4,-43.07,;26.87,-43.24,;25.33,-43.41,;26.56,-40.43,;25.55,-41.57,;24.05,-41.27,;23.56,-39.81,;24.58,-38.66,;26.08,-38.97,;26.67,-33.98,;28.21,-33.89,;28.9,-32.51,;28.05,-31.22,;26.51,-31.32,;25.83,-32.69,;24.3,-32.55,;23.23,-33.67,;23.24,-32.12,;21.92,-31.34,;20.57,-32.1,;20.56,-33.65,;21.89,-34.44,)| Show InChI InChI=1S/C34H32N6O4/c1-22(37-2)32(41)38-31-33(42)39(28-13-7-8-14-30(28)44-34(31)15-17-43-18-16-34)21-25-24-10-4-6-12-27(24)40(29(25)20-36)26-11-5-3-9-23(26)19-35/h3-14,22,31,37H,15-18,21H2,1-2H3,(H,38,41)/t22-,31+/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 | 39 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay |
J Med Chem 56: 7772-87 (2013)
Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441334
(CHEMBL2431755 | CHEMBL2436227)Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC11CCOCC1 |r,wU:7.6,wD:2.2,(17.87,-35.07,;18.27,-36.56,;19.76,-36.96,;20.15,-38.45,;20.85,-35.87,;20.45,-34.38,;22.33,-36.27,;23.42,-35.18,;24.75,-35.98,;24.6,-37.52,;26.2,-35.44,;27.31,-36.51,;27.32,-38.05,;28.57,-38.95,;30.03,-38.47,;31.49,-37.98,;28.1,-40.42,;29.02,-41.66,;30.54,-41.48,;31.46,-42.72,;30.84,-44.14,;29.31,-44.31,;28.4,-43.07,;26.87,-43.24,;25.33,-43.41,;26.56,-40.43,;25.55,-41.57,;24.05,-41.27,;23.56,-39.81,;24.58,-38.66,;26.08,-38.97,;26.67,-33.98,;28.21,-33.89,;28.9,-32.51,;28.05,-31.22,;26.51,-31.32,;25.83,-32.69,;24.3,-32.55,;23.23,-33.67,;23.24,-32.12,;21.92,-31.34,;20.57,-32.1,;20.56,-33.65,;21.89,-34.44,)| Show InChI InChI=1S/C34H32N6O4/c1-22(37-2)32(41)38-31-33(42)39(28-13-7-8-14-30(28)44-34(31)15-17-43-18-16-34)21-25-24-10-4-6-12-27(24)40(29(25)20-36)26-11-5-3-9-23(26)19-35/h3-14,22,31,37H,15-18,21H2,1-2H3,(H,38,41)/t22-,31+/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 | 2.86E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by T... |
J Med Chem 56: 7788-803 (2013)
Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441334
(CHEMBL2431755 | CHEMBL2436227)Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC11CCOCC1 |r,wU:7.6,wD:2.2,(17.87,-35.07,;18.27,-36.56,;19.76,-36.96,;20.15,-38.45,;20.85,-35.87,;20.45,-34.38,;22.33,-36.27,;23.42,-35.18,;24.75,-35.98,;24.6,-37.52,;26.2,-35.44,;27.31,-36.51,;27.32,-38.05,;28.57,-38.95,;30.03,-38.47,;31.49,-37.98,;28.1,-40.42,;29.02,-41.66,;30.54,-41.48,;31.46,-42.72,;30.84,-44.14,;29.31,-44.31,;28.4,-43.07,;26.87,-43.24,;25.33,-43.41,;26.56,-40.43,;25.55,-41.57,;24.05,-41.27,;23.56,-39.81,;24.58,-38.66,;26.08,-38.97,;26.67,-33.98,;28.21,-33.89,;28.9,-32.51,;28.05,-31.22,;26.51,-31.32,;25.83,-32.69,;24.3,-32.55,;23.23,-33.67,;23.24,-32.12,;21.92,-31.34,;20.57,-32.1,;20.56,-33.65,;21.89,-34.44,)| Show InChI InChI=1S/C34H32N6O4/c1-22(37-2)32(41)38-31-33(42)39(28-13-7-8-14-30(28)44-34(31)15-17-43-18-16-34)21-25-24-10-4-6-12-27(24)40(29(25)20-36)26-11-5-3-9-23(26)19-35/h3-14,22,31,37H,15-18,21H2,1-2H3,(H,38,41)/t22-,31+/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 | 3.06E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay |
J Med Chem 56: 7772-87 (2013)
Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441334
(CHEMBL2431755 | CHEMBL2436227)Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC11CCOCC1 |r,wU:7.6,wD:2.2,(17.87,-35.07,;18.27,-36.56,;19.76,-36.96,;20.15,-38.45,;20.85,-35.87,;20.45,-34.38,;22.33,-36.27,;23.42,-35.18,;24.75,-35.98,;24.6,-37.52,;26.2,-35.44,;27.31,-36.51,;27.32,-38.05,;28.57,-38.95,;30.03,-38.47,;31.49,-37.98,;28.1,-40.42,;29.02,-41.66,;30.54,-41.48,;31.46,-42.72,;30.84,-44.14,;29.31,-44.31,;28.4,-43.07,;26.87,-43.24,;25.33,-43.41,;26.56,-40.43,;25.55,-41.57,;24.05,-41.27,;23.56,-39.81,;24.58,-38.66,;26.08,-38.97,;26.67,-33.98,;28.21,-33.89,;28.9,-32.51,;28.05,-31.22,;26.51,-31.32,;25.83,-32.69,;24.3,-32.55,;23.23,-33.67,;23.24,-32.12,;21.92,-31.34,;20.57,-32.1,;20.56,-33.65,;21.89,-34.44,)| Show InChI InChI=1S/C34H32N6O4/c1-22(37-2)32(41)38-31-33(42)39(28-13-7-8-14-30(28)44-34(31)15-17-43-18-16-34)21-25-24-10-4-6-12-27(24)40(29(25)20-36)26-11-5-3-9-23(26)19-35/h3-14,22,31,37H,15-18,21H2,1-2H3,(H,38,41)/t22-,31+/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 | n/a | 140 | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Inhibition of GST-tagged full length XIAP (unknown origin) assessed as caspase 3/7 reactivation in S-100 cell extract after 4 hrs by fluorescence ass... |
J Med Chem 56: 7772-87 (2013)
Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5 |
More data for this
Ligand-Target Pair | |
Search and Browse
