Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50005891 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 |
|---|
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50495239
(CHEMBL3104272)Show SMILES CC(=O)NCCSc1nc(N)nc(n1)-c1c(Cl)cc2COCc3cccc1c23 Show InChI InChI=1S/C19H18ClN5O2S/c1-10(26)22-5-6-28-19-24-17(23-18(21)25-19)16-13-4-2-3-11-8-27-9-12(15(11)13)7-14(16)20/h2-4,7H,5-6,8-9H2,1H3,(H,22,26)(H2,21,23,24,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0.820 | n/a | n/a | n/a | n/a | n/a |
Chugai Pharmaceutical Co., Ltd
Curated by ChEMBL
| Assay Description
Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay |
Bioorg Med Chem 22: 892-905 (2014)
Article DOI: 10.1016/j.bmc.2013.11.036
BindingDB Entry DOI: 10.7270/Q2PR7ZXR |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50495256
(CHEMBL3104285)Show SMILES CNC(=O)CCSc1nc(N)nc(n1)-c1c(Cl)cc2COCc3cccc1c23 Show InChI InChI=1S/C19H18ClN5O2S/c1-22-14(26)5-6-28-19-24-17(23-18(21)25-19)16-12-4-2-3-10-8-27-9-11(15(10)12)7-13(16)20/h2-4,7H,5-6,8-9H2,1H3,(H,22,26)(H2,21,23,24,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0.660 | n/a | n/a | n/a | n/a | n/a |
Chugai Pharmaceutical Co., Ltd
Curated by ChEMBL
| Assay Description
Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay |
Bioorg Med Chem 22: 892-905 (2014)
Article DOI: 10.1016/j.bmc.2013.11.036
BindingDB Entry DOI: 10.7270/Q2PR7ZXR |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50495241
(CHEMBL3104286)Show SMILES CN(C)C(=O)CCSc1nc(N)nc(n1)-c1c(Cl)cc2COCc3cccc1c23 Show InChI InChI=1S/C20H20ClN5O2S/c1-26(2)15(27)6-7-29-20-24-18(23-19(22)25-20)17-13-5-3-4-11-9-28-10-12(16(11)13)8-14(17)21/h3-5,8H,6-7,9-10H2,1-2H3,(H2,22,23,24,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a |
Chugai Pharmaceutical Co., Ltd
Curated by ChEMBL
| Assay Description
Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay |
Bioorg Med Chem 22: 892-905 (2014)
Article DOI: 10.1016/j.bmc.2013.11.036
BindingDB Entry DOI: 10.7270/Q2PR7ZXR |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50495242
(CHEMBL3104287)Show SMILES Nc1nc(SCCC(=O)NCCO)nc(n1)-c1c(Cl)cc2COCc3cccc1c23 Show InChI InChI=1S/C20H20ClN5O3S/c21-14-8-12-10-29-9-11-2-1-3-13(16(11)12)17(14)18-24-19(22)26-20(25-18)30-7-4-15(28)23-5-6-27/h1-3,8,27H,4-7,9-10H2,(H,23,28)(H2,22,24,25,26) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a |
Chugai Pharmaceutical Co., Ltd
Curated by ChEMBL
| Assay Description
Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay |
Bioorg Med Chem 22: 892-905 (2014)
Article DOI: 10.1016/j.bmc.2013.11.036
BindingDB Entry DOI: 10.7270/Q2PR7ZXR |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50495243
(CHEMBL3104280)Show SMILES CC(CSc1nc(N)nc(n1)-c1c(Cl)cc2COCc3cccc1c23)C(N)=O Show InChI InChI=1S/C19H18ClN5O2S/c1-9(16(21)26)8-28-19-24-17(23-18(22)25-19)15-12-4-2-3-10-6-27-7-11(14(10)12)5-13(15)20/h2-5,9H,6-8H2,1H3,(H2,21,26)(H2,22,23,24,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a |
Chugai Pharmaceutical Co., Ltd
Curated by ChEMBL
| Assay Description
Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay |
Bioorg Med Chem 22: 892-905 (2014)
Article DOI: 10.1016/j.bmc.2013.11.036
BindingDB Entry DOI: 10.7270/Q2PR7ZXR |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50495244
(CHEMBL3104276)Show InChI InChI=1S/C17H15ClN4O2S/c18-12-6-10-8-24-7-9-2-1-3-11(13(9)10)14(12)15-20-16(19)22-17(21-15)25-5-4-23/h1-3,6,23H,4-5,7-8H2,(H2,19,20,21,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0.540 | n/a | n/a | n/a | n/a | n/a |
Chugai Pharmaceutical Co., Ltd
Curated by ChEMBL
| Assay Description
Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay |
Bioorg Med Chem 22: 892-905 (2014)
Article DOI: 10.1016/j.bmc.2013.11.036
BindingDB Entry DOI: 10.7270/Q2PR7ZXR |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50495245
(CHEMBL3104289)Show SMILES NC(=O)CCCSc1nc(N)nc(n1)-c1c(Cl)cc2COCc3cccc1c23 Show InChI InChI=1S/C19H18ClN5O2S/c20-13-7-11-9-27-8-10-3-1-4-12(15(10)11)16(13)17-23-18(22)25-19(24-17)28-6-2-5-14(21)26/h1,3-4,7H,2,5-6,8-9H2,(H2,21,26)(H2,22,23,24,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | n/a | 0.480 | n/a | n/a | n/a | n/a | n/a |
Chugai Pharmaceutical Co., Ltd
Curated by ChEMBL
| Assay Description
Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay |
Bioorg Med Chem 22: 892-905 (2014)
Article DOI: 10.1016/j.bmc.2013.11.036
BindingDB Entry DOI: 10.7270/Q2PR7ZXR |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50495246
(CHEMBL3104288)Show SMILES NC(=O)CSc1nc(N)nc(n1)-c1c(Cl)cc2COCc3cccc1c23 Show InChI InChI=1S/C17H14ClN5O2S/c18-11-4-9-6-25-5-8-2-1-3-10(13(8)9)14(11)15-21-16(20)23-17(22-15)26-7-12(19)24/h1-4H,5-7H2,(H2,19,24)(H2,20,21,22,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a |
Chugai Pharmaceutical Co., Ltd
Curated by ChEMBL
| Assay Description
Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay |
Bioorg Med Chem 22: 892-905 (2014)
Article DOI: 10.1016/j.bmc.2013.11.036
BindingDB Entry DOI: 10.7270/Q2PR7ZXR |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50495247
(CHEMBL3104283)Show SMILES Nc1nc(SC[C@@H]2CNC(=O)O2)nc(n1)-c1c(Cl)cc2COCc3cccc1c23 |r| Show InChI InChI=1S/C19H16ClN5O3S/c20-13-4-10-7-27-6-9-2-1-3-12(14(9)10)15(13)16-23-17(21)25-18(24-16)29-8-11-5-22-19(26)28-11/h1-4,11H,5-8H2,(H,22,26)(H2,21,23,24,25)/t11-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a |
Chugai Pharmaceutical Co., Ltd
Curated by ChEMBL
| Assay Description
Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay |
Bioorg Med Chem 22: 892-905 (2014)
Article DOI: 10.1016/j.bmc.2013.11.036
BindingDB Entry DOI: 10.7270/Q2PR7ZXR |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50495248
(CHEMBL3104281)Show SMILES C[C@H](CSc1nc(N)nc(n1)-c1c(Cl)cc2COCc3cccc1c23)C(N)=O |r| Show InChI InChI=1S/C19H18ClN5O2S/c1-9(16(21)26)8-28-19-24-17(23-18(22)25-19)15-12-4-2-3-10-6-27-7-11(14(10)12)5-13(15)20/h2-5,9H,6-8H2,1H3,(H2,21,26)(H2,22,23,24,25)/t9-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0.330 | n/a | n/a | n/a | n/a | n/a |
Chugai Pharmaceutical Co., Ltd
Curated by ChEMBL
| Assay Description
Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay |
Bioorg Med Chem 22: 892-905 (2014)
Article DOI: 10.1016/j.bmc.2013.11.036
BindingDB Entry DOI: 10.7270/Q2PR7ZXR |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50495249
(CHEMBL3104279)Show SMILES CC(=O)N[C@@H](CSc1nc(N)nc(n1)-c1c(Cl)cc2COCc3cccc1c23)C(N)=O |r| Show InChI InChI=1S/C20H19ClN6O3S/c1-9(28)24-14(17(22)29)8-31-20-26-18(25-19(23)27-20)16-12-4-2-3-10-6-30-7-11(15(10)12)5-13(16)21/h2-5,14H,6-8H2,1H3,(H2,22,29)(H,24,28)(H2,23,25,26,27)/t14-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 4.40 | n/a | n/a | n/a | n/a | n/a |
Chugai Pharmaceutical Co., Ltd
Curated by ChEMBL
| Assay Description
Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay |
Bioorg Med Chem 22: 892-905 (2014)
Article DOI: 10.1016/j.bmc.2013.11.036
BindingDB Entry DOI: 10.7270/Q2PR7ZXR |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50495250
(CHEMBL3104277)Show SMILES NC(=O)OCCSc1nc(N)nc(n1)-c1c(Cl)cc2COCc3cccc1c23 Show InChI InChI=1S/C18H16ClN5O3S/c19-12-6-10-8-26-7-9-2-1-3-11(13(9)10)14(12)15-22-16(20)24-18(23-15)28-5-4-27-17(21)25/h1-3,6H,4-5,7-8H2,(H2,21,25)(H2,20,22,23,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0.460 | n/a | n/a | n/a | n/a | n/a |
Chugai Pharmaceutical Co., Ltd
Curated by ChEMBL
| Assay Description
Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay |
Bioorg Med Chem 22: 892-905 (2014)
Article DOI: 10.1016/j.bmc.2013.11.036
BindingDB Entry DOI: 10.7270/Q2PR7ZXR |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50495251
(CHEMBL3104275)Show SMILES CN(C)CCSc1nc(N)nc(n1)-c1c(Cl)cc2COCc3cccc1c23 Show InChI InChI=1S/C19H20ClN5OS/c1-25(2)6-7-27-19-23-17(22-18(21)24-19)16-13-5-3-4-11-9-26-10-12(15(11)13)8-14(16)20/h3-5,8H,6-7,9-10H2,1-2H3,(H2,21,22,23,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a |
Chugai Pharmaceutical Co., Ltd
Curated by ChEMBL
| Assay Description
Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay |
Bioorg Med Chem 22: 892-905 (2014)
Article DOI: 10.1016/j.bmc.2013.11.036
BindingDB Entry DOI: 10.7270/Q2PR7ZXR |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50495252
(CHEMBL3104274)Show SMILES NC(=O)NCCSc1nc(N)nc(n1)-c1c(Cl)cc2COCc3cccc1c23 Show InChI InChI=1S/C18H17ClN6O2S/c19-12-6-10-8-27-7-9-2-1-3-11(13(9)10)14(12)15-23-16(20)25-18(24-15)28-5-4-22-17(21)26/h1-3,6H,4-5,7-8H2,(H3,21,22,26)(H2,20,23,24,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a |
Chugai Pharmaceutical Co., Ltd
Curated by ChEMBL
| Assay Description
Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay |
Bioorg Med Chem 22: 892-905 (2014)
Article DOI: 10.1016/j.bmc.2013.11.036
BindingDB Entry DOI: 10.7270/Q2PR7ZXR |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50495253
(CHEMBL3104284)Show SMILES Nc1nc(SC[C@H]2CNC(=O)O2)nc(n1)-c1c(Cl)cc2COCc3cccc1c23 |r| Show InChI InChI=1S/C19H16ClN5O3S/c20-13-4-10-7-27-6-9-2-1-3-12(14(9)10)15(13)16-23-17(21)25-18(24-16)29-8-11-5-22-19(26)28-11/h1-4,11H,5-8H2,(H,22,26)(H2,21,23,24,25)/t11-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a |
Chugai Pharmaceutical Co., Ltd
Curated by ChEMBL
| Assay Description
Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay |
Bioorg Med Chem 22: 892-905 (2014)
Article DOI: 10.1016/j.bmc.2013.11.036
BindingDB Entry DOI: 10.7270/Q2PR7ZXR |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50495254
(CHEMBL3104273)Show SMILES CS(=O)(=O)NCCSc1nc(N)nc(n1)-c1c(Cl)cc2COCc3cccc1c23 Show InChI InChI=1S/C18H18ClN5O3S2/c1-29(25,26)21-5-6-28-18-23-16(22-17(20)24-18)15-12-4-2-3-10-8-27-9-11(14(10)12)7-13(15)19/h2-4,7,21H,5-6,8-9H2,1H3,(H2,20,22,23,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0.430 | n/a | n/a | n/a | n/a | n/a |
Chugai Pharmaceutical Co., Ltd
Curated by ChEMBL
| Assay Description
Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay |
Bioorg Med Chem 22: 892-905 (2014)
Article DOI: 10.1016/j.bmc.2013.11.036
BindingDB Entry DOI: 10.7270/Q2PR7ZXR |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50495255
(CHEMBL3104282)Show SMILES CC(C)(CSc1nc(N)nc(n1)-c1c(Cl)cc2COCc3cccc1c23)C(N)=O Show InChI InChI=1S/C20H20ClN5O2S/c1-20(2,17(22)27)9-29-19-25-16(24-18(23)26-19)15-12-5-3-4-10-7-28-8-11(14(10)12)6-13(15)21/h3-6H,7-9H2,1-2H3,(H2,22,27)(H2,23,24,25,26) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 41 | n/a | n/a | n/a | n/a | n/a |
Chugai Pharmaceutical Co., Ltd
Curated by ChEMBL
| Assay Description
Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay |
Bioorg Med Chem 22: 892-905 (2014)
Article DOI: 10.1016/j.bmc.2013.11.036
BindingDB Entry DOI: 10.7270/Q2PR7ZXR |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50495240
(CHEMBL3104278)Show SMILES NC(=O)CCSc1nc(N)nc(n1)-c1c(Cl)cc2COCc3cccc1c23 Show InChI InChI=1S/C18H16ClN5O2S/c19-12-6-10-8-26-7-9-2-1-3-11(14(9)10)15(12)16-22-17(21)24-18(23-16)27-5-4-13(20)25/h1-3,6H,4-5,7-8H2,(H2,20,25)(H2,21,22,23,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0.660 | n/a | n/a | n/a | n/a | n/a |
Chugai Pharmaceutical Co., Ltd
Curated by ChEMBL
| Assay Description
Binding affinity to human biotinylated N-terminal Hsp90alpha (9 to 236) by surface plasmon resonance assay |
Bioorg Med Chem 22: 892-905 (2014)
Article DOI: 10.1016/j.bmc.2013.11.036
BindingDB Entry DOI: 10.7270/Q2PR7ZXR |
More data for this
Ligand-Target Pair | |
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