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Compile Data Set for Download or QSAR

Found 31 hits with Last Name = 'dayalan naidu' and Initial = 's'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50109368
PNG
(CHEMBL3601212)
Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccccc12
Show InChI InChI=1S/C30H28N4O10S2/c1-19(35)31-21-7-11-23(12-8-21)45(41,42)33(17-29(37)38)27-15-16-28(26-6-4-3-5-25(26)27)34(18-30(39)40)46(43,44)24-13-9-22(10-14-24)32-20(2)36/h3-16H,17-18H2,1-2H3,(H,31,35)(H,32,36)(H,37,38)(H,39,40)
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n/an/a 14n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50006932
PNG
(CHEMBL3237245)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C28H26N2O10S2/c1-39-19-7-11-21(12-8-19)41(35,36)29(17-27(31)32)25-15-16-26(24-6-4-3-5-23(24)25)30(18-28(33)34)42(37,38)22-13-9-20(40-2)10-14-22/h3-16H,17-18H2,1-2H3,(H,31,32)(H,33,34)
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n/an/a 29n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM561983
PNG
(BDBM50369389 | US11396496, Compound A1)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1cnc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
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n/an/a 60n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50120422
PNG
(CHEMBL3617852)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C26H24N2O8S2/c1-35-18-7-11-20(12-8-18)37(31,32)27-24-15-16-25(23-6-4-3-5-22(23)24)28(17-26(29)30)38(33,34)21-13-9-19(36-2)10-14-21/h3-16,27H,17H2,1-2H3,(H,29,30)
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n/an/a 61n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50130557
PNG
(CHEMBL3632882)
Show SMILES CCOC(=O)CN(c1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C28H28N2O8S2/c1-4-38-28(31)19-30(40(34,35)23-15-11-21(37-3)12-16-23)27-18-17-26(24-7-5-6-8-25(24)27)29-39(32,33)22-13-9-20(36-2)10-14-22/h5-18,29H,4,19H2,1-3H3
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n/an/a 85n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50200467
PNG
(CHEMBL3899754)
Show SMILES Cc1cc(C)c(C)c(c1C)S(=O)(=O)Nc1ccc(N2CC[C@@H](C2)C(O)=O)c2ccccc12 |r|
Show InChI InChI=1S/C25H28N2O4S/c1-15-13-16(2)18(4)24(17(15)3)32(30,31)26-22-9-10-23(21-8-6-5-7-20(21)22)27-12-11-19(14-27)25(28)29/h5-10,13,19,26H,11-12,14H2,1-4H3,(H,28,29)/t19-/m0/s1
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n/an/a 140n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50593788
PNG
(CHEMBL5172581)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c(OCc2ccccc2)c1
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n/an/a 575n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50605859
PNG
(CHEMBL5207192)
Show SMILES CCCCOc1cc(ccc1N(CC(O)=O)S(=O)(=O)c1ccc(OC)cc1)N(CC(O)=O)S(=O)(=O)c1ccc(OC)cc1
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n/an/a 677n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50605861
PNG
(CHEMBL5195422)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c(OCc2cccc(OC)c2)c1
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n/an/a 805n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50605858
PNG
(CHEMBL5203566)
Show SMILES CCOc1cc(ccc1N(CC(O)=O)S(=O)(=O)c1ccc(OC)cc1)N(CC(O)=O)S(=O)(=O)c1ccc(OC)cc1
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n/an/a 815n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50006931
PNG
(CHEMBL2402207)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C24H22N2O6S2/c1-31-17-7-11-19(12-8-17)33(27,28)25-23-15-16-24(22-6-4-3-5-21(22)23)26-34(29,30)20-13-9-18(32-2)10-14-20/h3-16,25-26H,1-2H3
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n/an/a 940n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50605862
PNG
(CHEMBL5189014)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c(O)c1
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n/an/a 1.11E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50605860
PNG
(CHEMBL5174036)
Show SMILES CCCOc1cc(ccc1N(CC(O)=O)S(=O)(=O)c1ccc(OC)cc1)N(CC(O)=O)S(=O)(=O)c1ccc(OC)cc1
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n/an/a 1.19E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50593790
PNG
(CHEMBL5173969)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c(Oc2ccccc2)c1
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n/an/a 1.50E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50109403
PNG
(CHEMBL3600394)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c(OC)c1
Show InChI InChI=1S/C25H26N2O11S2/c1-36-18-5-9-20(10-6-18)39(32,33)26(15-24(28)29)17-4-13-22(23(14-17)38-3)27(16-25(30)31)40(34,35)21-11-7-19(37-2)8-12-21/h4-14H,15-16H2,1-3H3,(H,28,29)(H,30,31)
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n/an/a 1.84E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50076479
PNG
(CHEMBL3235901)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12
Show InChI InChI=1S/C21H20N4O3S2/c1-13(2)14-7-9-15(10-8-14)30(27,28)25-18-11-19(29-21-22-12-23-24-21)20(26)17-6-4-3-5-16(17)18/h3-13,25-26H,1-2H3,(H,22,23,24)
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n/an/a 2.90E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50605864
PNG
(CHEMBL5181288)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1nnn[nH]1)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c(OCc2ccccc2)c1
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n/an/a 2.93E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50605863
PNG
(CHEMBL5179855)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1nnn[nH]1)c1ccc(N(Cc2nnn[nH]2)S(=O)(=O)c2ccc(OC)cc2)c(OCc2ccccc2)c1
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n/an/a 3.70E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50130557
PNG
(CHEMBL3632882)
Show SMILES CCOC(=O)CN(c1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C28H28N2O8S2/c1-4-38-28(31)19-30(40(34,35)23-15-11-21(37-3)12-16-23)27-18-17-26(24-7-5-6-8-25(24)27)29-39(32,33)22-13-9-20(36-2)10-14-22/h5-18,29H,4,19H2,1-3H3
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n/an/an/a 400n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50120422
PNG
(CHEMBL3617852)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C26H24N2O8S2/c1-35-18-7-11-20(12-8-18)37(31,32)27-24-15-16-25(23-6-4-3-5-22(23)24)28(17-26(29)30)38(33,34)21-13-9-19(36-2)10-14-21/h3-16,27H,17H2,1-2H3,(H,29,30)
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n/an/an/a 110n/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM561983
PNG
(BDBM50369389 | US11396496, Compound A1)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1cnc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
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n/an/an/a 102n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50109368
PNG
(CHEMBL3601212)
Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccccc12
Show InChI InChI=1S/C30H28N4O10S2/c1-19(35)31-21-7-11-23(12-8-21)45(41,42)33(17-29(37)38)27-15-16-28(26-6-4-3-5-25(26)27)34(18-30(39)40)46(43,44)24-13-9-22(10-14-24)32-20(2)36/h3-16H,17-18H2,1-2H3,(H,31,35)(H,32,36)(H,37,38)(H,39,40)
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n/an/an/a 40n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50006931
PNG
(CHEMBL2402207)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C24H22N2O6S2/c1-31-17-7-11-19(12-8-17)33(27,28)25-23-15-16-24(22-6-4-3-5-21(22)23)26-34(29,30)20-13-9-18(32-2)10-14-20/h3-16,25-26H,1-2H3
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n/an/an/a 1.70E+3n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50006932
PNG
(CHEMBL3237245)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C28H26N2O10S2/c1-39-19-7-11-21(12-8-19)41(35,36)29(17-27(31)32)25-15-16-26(24-6-4-3-5-23(24)25)30(18-28(33)34)42(37,38)22-13-9-20(40-2)10-14-22/h3-16H,17-18H2,1-2H3,(H,31,32)(H,33,34)
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n/an/an/a 20n/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50006932
PNG
(CHEMBL3237245)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C28H26N2O10S2/c1-39-19-7-11-21(12-8-19)41(35,36)29(17-27(31)32)25-15-16-26(24-6-4-3-5-23(24)25)30(18-28(33)34)42(37,38)22-13-9-20(40-2)10-14-22/h3-16H,17-18H2,1-2H3,(H,31,32)(H,33,34)
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n/an/an/a 39n/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50605861
PNG
(CHEMBL5195422)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c(OCc2cccc(OC)c2)c1
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n/an/an/a 429n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50605860
PNG
(CHEMBL5174036)
Show SMILES CCCOc1cc(ccc1N(CC(O)=O)S(=O)(=O)c1ccc(OC)cc1)N(CC(O)=O)S(=O)(=O)c1ccc(OC)cc1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50605859
PNG
(CHEMBL5207192)
Show SMILES CCCCOc1cc(ccc1N(CC(O)=O)S(=O)(=O)c1ccc(OC)cc1)N(CC(O)=O)S(=O)(=O)c1ccc(OC)cc1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50605858
PNG
(CHEMBL5203566)
Show SMILES CCOc1cc(ccc1N(CC(O)=O)S(=O)(=O)c1ccc(OC)cc1)N(CC(O)=O)S(=O)(=O)c1ccc(OC)cc1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50200467
PNG
(CHEMBL3899754)
Show SMILES Cc1cc(C)c(C)c(c1C)S(=O)(=O)Nc1ccc(N2CC[C@@H](C2)C(O)=O)c2ccccc12 |r|
Show InChI InChI=1S/C25H28N2O4S/c1-15-13-16(2)18(4)24(17(15)3)32(30,31)26-22-9-10-23(21-8-6-5-7-20(21)22)27-12-11-19(14-27)25(28)29/h5-10,13,19,26H,11-12,14H2,1-4H3,(H,28,29)/t19-/m0/s1
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n/an/an/a 6.00E+3n/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))
BDBM50593788
PNG
(CHEMBL5172581)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c(OCc2ccccc2)c1
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n/an/an/a 429n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00457
BindingDB Entry DOI: 10.7270/Q2T157QM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)