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Compile Data Set for Download or QSAR

Found 58 hits with Last Name = 'gallop' and Initial = 'ma'   
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
Mannose-6-phosphate isomerase


(Homo sapiens (Human))		BDBM50071516
PNG
(2-[4-(3,4-Dichloro-phenylsulfanyl)-butyrylamino]-i...)
Show SMILES ONC(=O)C1(Cc2ccccc2C1)NC(=O)CCCSc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H20Cl2N2O3S/c21-16-8-7-15(10-17(16)22)28-9-3-6-18(25)23-20(19(26)24-27)11-13-4-1-2-5-14(13)12-20/h1-2,4-5,7-8,10,27H,3,6,9,11-12H2,(H,23,25)(H,24,26)
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 4.00E+3n/an/an/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human phosphomannose isomerase (PMI)

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))		BDBM50071531
PNG
(2-[4-(2,4-Dichloro-phenoxy)-butyrylamino]-indan-2-...)
Show SMILES NC(=O)C1(Cc2ccccc2C1)NC(=O)CCCOc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H20Cl2N2O3/c21-15-7-8-17(16(22)10-15)27-9-3-6-18(25)24-20(19(23)26)11-13-4-1-2-5-14(13)12-20/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H2,23,26)(H,24,25)
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 4.00E+3n/an/an/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of yeast phosphomannose isomerase (PMI)

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))		BDBM50071516
PNG
(2-[4-(3,4-Dichloro-phenylsulfanyl)-butyrylamino]-i...)
Show SMILES ONC(=O)C1(Cc2ccccc2C1)NC(=O)CCCSc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H20Cl2N2O3S/c21-16-8-7-15(10-17(16)22)28-9-3-6-18(25)23-20(19(26)24-27)11-13-4-1-2-5-14(13)12-20/h1-2,4-5,7-8,10,27H,3,6,9,11-12H2,(H,23,25)(H,24,26)
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 2.60E+4n/an/an/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition constant against phosphomannose isomerase enzyme of Candida albicans (CaPMI)

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50157077
PNG
(CHEMBL184982 | {(R)-4-[(4R,10aS,12aR)-4-Hydroxy-8-...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3[C@H](O)CC4Cc5nn(CCO)cc5C[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C29H45N3O5/c1-17(4-7-25(35)30-15-26(36)37)20-5-6-21-27-22(8-9-28(20,21)2)29(3)14-18-16-32(10-11-33)31-23(18)12-19(29)13-24(27)34/h16-17,19-22,24,27,33-34H,4-15H2,1-3H3,(H,30,35)(H,36,37)/t17-,19?,20?,21?,22?,24-,27?,28-,29+/m1/s1
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n/an/a 200n/an/an/an/an/an/a



XenoPort Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells

Bioorg Med Chem Lett 15: 85-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.027
BindingDB Entry DOI: 10.7270/Q2VT1RKR
More data for this
Ligand-Target Pair
Sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50157075
PNG
(2-[(4R)-4-[(2S,18R)-6-{2-[(6,7-dimethoxy-1,2,3,4-t...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)OCCn1cc2C[C@@]3(C)C(CCC4C5CCC([C@H](C)CCC(=O)NCC(O)=O)[C@@]5(C)CCC34)Cc2n1
Show InChI InChI=1S/C41H58N4O7/c1-25(6-11-37(46)42-22-38(47)48)31-9-10-32-30-8-7-29-20-34-28(21-41(29,3)33(30)12-14-40(31,32)2)24-45(43-34)16-17-52-39(49)44-15-13-26-18-35(50-4)36(51-5)19-27(26)23-44/h18-19,24-25,29-33H,6-17,20-23H2,1-5H3,(H,42,46)(H,47,48)/t25-,29?,30?,31?,32?,33?,40-,41+/m1/s1
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n/an/a 220n/an/an/an/an/an/a



XenoPort Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells

Bioorg Med Chem Lett 15: 85-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.027
BindingDB Entry DOI: 10.7270/Q2VT1RKR
More data for this
Ligand-Target Pair
Sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50157079
PNG
(CHEMBL182301 | [(R)-4-((4R,10aS,12aR)-4-Hydroxy-10...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3[C@H](O)CC4Cc5[nH]ncc5C[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C27H41N3O4/c1-15(4-7-23(32)28-14-24(33)34)18-5-6-19-25-20(8-9-26(18,19)2)27(3)12-16-13-29-30-21(16)10-17(27)11-22(25)31/h13,15,17-20,22,25,31H,4-12,14H2,1-3H3,(H,28,32)(H,29,30)(H,33,34)/t15-,17?,18?,19?,20?,22-,25?,26-,27+/m1/s1
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n/an/a 300n/an/an/an/an/an/a



XenoPort Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells

Bioorg Med Chem Lett 15: 85-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.027
BindingDB Entry DOI: 10.7270/Q2VT1RKR
More data for this
Ligand-Target Pair
Sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50157072
PNG
(CHEMBL367757 | {(R)-4-[(10aS,12aR)-8-(3-Hydroxy-be...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3CCC4Cc5nn(Cc6cccc(O)c6)cc5C[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C34H47N3O4/c1-21(7-12-31(39)35-18-32(40)41)27-10-11-28-26-9-8-24-16-30-23(17-34(24,3)29(26)13-14-33(27,28)2)20-37(36-30)19-22-5-4-6-25(38)15-22/h4-6,15,20-21,24,26-29,38H,7-14,16-19H2,1-3H3,(H,35,39)(H,40,41)/t21-,24?,26?,27?,28?,29?,33-,34+/m1/s1
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n/an/a 300n/an/an/an/an/an/a



XenoPort Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells

Bioorg Med Chem Lett 15: 85-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.027
BindingDB Entry DOI: 10.7270/Q2VT1RKR
More data for this
Ligand-Target Pair
Sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50157074
PNG
(CHEMBL182671 | {(R)-4-[(4R,10aS,12aR)-4-Hydroxy-8-...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3[C@H](O)CC4Cc5nn(Cc6cccc(O)c6)cc5C[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C34H47N3O5/c1-20(7-10-30(40)35-17-31(41)42)25-8-9-26-32-27(11-12-33(25,26)2)34(3)16-22-19-37(18-21-5-4-6-24(38)13-21)36-28(22)14-23(34)15-29(32)39/h4-6,13,19-20,23,25-27,29,32,38-39H,7-12,14-18H2,1-3H3,(H,35,40)(H,41,42)/t20-,23?,25?,26?,27?,29-,32?,33-,34+/m1/s1
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n/an/a 300n/an/an/an/an/an/a



XenoPort Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells

Bioorg Med Chem Lett 15: 85-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.027
BindingDB Entry DOI: 10.7270/Q2VT1RKR
More data for this
Ligand-Target Pair
Sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50157076
PNG
(CHEMBL185033 | {(R)-4-[(10aS,12aR)-8-(2-Hydroxy-et...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3CCC4Cc5nn(CCO)cc5C[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C29H45N3O4/c1-18(4-9-26(34)30-16-27(35)36)22-7-8-23-21-6-5-20-14-25-19(17-32(31-25)12-13-33)15-29(20,3)24(21)10-11-28(22,23)2/h17-18,20-24,33H,4-16H2,1-3H3,(H,30,34)(H,35,36)/t18-,20?,21?,22?,23?,24?,28-,29+/m1/s1
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n/an/a 700n/an/an/an/an/an/a



XenoPort Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells

Bioorg Med Chem Lett 15: 85-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.027
BindingDB Entry DOI: 10.7270/Q2VT1RKR
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50157072
PNG
(CHEMBL367757 | {(R)-4-[(10aS,12aR)-8-(3-Hydroxy-be...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3CCC4Cc5nn(Cc6cccc(O)c6)cc5C[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C34H47N3O4/c1-21(7-12-31(39)35-18-32(40)41)27-10-11-28-26-9-8-24-16-30-23(17-34(24,3)29(26)13-14-33(27,28)2)20-37(36-30)19-22-5-4-6-25(38)15-22/h4-6,15,20-21,24,26-29,38H,7-14,16-19H2,1-3H3,(H,35,39)(H,40,41)/t21-,24?,26?,27?,28?,29?,33-,34+/m1/s1
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n/an/a 900n/an/an/an/an/an/a



XenoPort Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of taurocholate binding to human ileal bile acid transporter expressed in CHO cells

Bioorg Med Chem Lett 15: 85-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.027
BindingDB Entry DOI: 10.7270/Q2VT1RKR
More data for this
Ligand-Target Pair
Beta-secretase 1/2


(Homo sapiens (Human))		BDBM50470133
PNG
(CHEMBL277046)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C31H51N5O6/c1-8-20(6)28(36-30(41)25(33-21(7)37)16-22-12-10-9-11-13-22)31(42)35-23(14-18(2)3)26(38)17-27(39)34-24(29(32)40)15-19(4)5/h9-13,18-20,23-26,28,38H,8,14-17H2,1-7H3,(H2,32,40)(H,33,37)(H,34,39)(H,35,42)(H,36,41)/t20-,23?,24-,25-,26?,28-/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against aspartyl protease

J Med Chem 37: 1233-51 (1994)


Article DOI: 10.1021/jm00035a001
BindingDB Entry DOI: 10.7270/Q2GT5QWG
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50157074
PNG
(CHEMBL182671 | {(R)-4-[(4R,10aS,12aR)-4-Hydroxy-8-...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3[C@H](O)CC4Cc5nn(Cc6cccc(O)c6)cc5C[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C34H47N3O5/c1-20(7-10-30(40)35-17-31(41)42)25-8-9-26-32-27(11-12-33(25,26)2)34(3)16-22-19-37(18-21-5-4-6-24(38)13-21)36-28(22)14-23(34)15-29(32)39/h4-6,13,19-20,23,25-27,29,32,38-39H,7-12,14-18H2,1-3H3,(H,35,40)(H,41,42)/t20-,23?,25?,26?,27?,29-,32?,33-,34+/m1/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



XenoPort Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of taurocholate binding to human ileal bile acid transporter expressed in CHO cells

Bioorg Med Chem Lett 15: 85-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.027
BindingDB Entry DOI: 10.7270/Q2VT1RKR
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50157079
PNG
(CHEMBL182301 | [(R)-4-((4R,10aS,12aR)-4-Hydroxy-10...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3[C@H](O)CC4Cc5[nH]ncc5C[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C27H41N3O4/c1-15(4-7-23(32)28-14-24(33)34)18-5-6-19-25-20(8-9-26(18,19)2)27(3)12-16-13-29-30-21(16)10-17(27)11-22(25)31/h13,15,17-20,22,25,31H,4-12,14H2,1-3H3,(H,28,32)(H,29,30)(H,33,34)/t15-,17?,18?,19?,20?,22-,25?,26-,27+/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



XenoPort Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of taurocholate binding to human ileal bile acid transporter expressed in CHO cells

Bioorg Med Chem Lett 15: 85-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.027
BindingDB Entry DOI: 10.7270/Q2VT1RKR
More data for this
Ligand-Target Pair
Sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50157078
PNG
(CHEMBL185179 | [(R)-4-((10aS,12aR)-10a,12a-Dimethy...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3CCC4Cc5[nH]ncc5C[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C27H41N3O3/c1-16(4-9-24(31)28-15-25(32)33)20-7-8-21-19-6-5-18-12-23-17(14-29-30-23)13-27(18,3)22(19)10-11-26(20,21)2/h14,16,18-22H,4-13,15H2,1-3H3,(H,28,31)(H,29,30)(H,32,33)/t16-,18?,19?,20?,21?,22?,26-,27+/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



XenoPort Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells

Bioorg Med Chem Lett 15: 85-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.027
BindingDB Entry DOI: 10.7270/Q2VT1RKR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50289023
PNG
(4-{4-[5-Butyl-4-oxo-2-(3-phenoxy-phenyl)-thiazolid...)
Show SMILES CCCCC1SC(N(CCCCc2ccc(cc2)C(=O)OCC)C1=O)c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C32H37NO4S/c1-3-5-17-29-30(34)33(22-10-9-12-24-18-20-25(21-19-24)32(35)36-4-2)31(38-29)26-13-11-16-28(23-26)37-27-14-7-6-8-15-27/h6-8,11,13-16,18-21,23,29,31H,3-5,9-10,12,17,22H2,1-2H3
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n/an/a 2.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Prostaglandin G/H synthase 1

Bioorg Med Chem Lett 6: 707-712 (1996)


Article DOI: 10.1016/0960-894X(96)00097-2
BindingDB Entry DOI: 10.7270/Q2BV7H40
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50022309
PNG
(3,5-Dioxo-1,2-diphenyl-4-n-butylpyrazolidine | 4-b...)
Show SMILES CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O
Show InChI InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,22H,2-3,14H2,1H3
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n/an/a 3.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Prostaglandin G/H synthase 1

Bioorg Med Chem Lett 6: 707-712 (1996)


Article DOI: 10.1016/0960-894X(96)00097-2
BindingDB Entry DOI: 10.7270/Q2BV7H40
More data for this
Ligand-Target Pair
Sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50157080
PNG
(2-[(4R)-4-[(2S,12R,18R)-12-hydroxy-6-[(3-{[(2S)-2-...)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)Oc1cccc(Cn2cc3C[C@@]4(C)C(C[C@@H](O)C5C6CCC([C@H](C)CCC(=O)NCC(O)=O)[C@@]6(C)CCC45)Cc3n2)c1
Show InChI InChI=1S/C48H59N3O7/c1-28(9-16-43(53)49-25-44(54)55)38-14-15-39-45-40(17-18-47(38,39)3)48(4)24-34-27-51(50-41(34)22-35(48)23-42(45)52)26-30-7-6-8-37(19-30)58-46(56)29(2)31-10-11-33-21-36(57-5)13-12-32(33)20-31/h6-8,10-13,19-21,27-29,35,38-40,42,45,52H,9,14-18,22-26H2,1-5H3,(H,49,53)(H,54,55)/t28-,29+,35?,38?,39?,40?,42-,45?,47-,48+/m1/s1
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n/an/a 3.40E+3n/an/an/an/an/an/a



XenoPort Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells

Bioorg Med Chem Lett 15: 85-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.027
BindingDB Entry DOI: 10.7270/Q2VT1RKR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50289020
PNG
(4-{4-[5-Butyl-4-oxo-2-(3-phenoxy-phenyl)-thiazolid...)
Show SMILES CCCCC1SC(N(CCCCc2ccc(cc2)C(=O)OC)C1=O)c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C31H35NO4S/c1-3-4-16-28-29(33)32(21-9-8-11-23-17-19-24(20-18-23)31(34)35-2)30(37-28)25-12-10-15-27(22-25)36-26-13-6-5-7-14-26/h5-7,10,12-15,17-20,22,28,30H,3-4,8-9,11,16,21H2,1-2H3
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n/an/a 3.70E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Prostaglandin G/H synthase 1

Bioorg Med Chem Lett 6: 707-712 (1996)


Article DOI: 10.1016/0960-894X(96)00097-2
BindingDB Entry DOI: 10.7270/Q2BV7H40
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))		BDBM50071516
PNG
(2-[4-(3,4-Dichloro-phenylsulfanyl)-butyrylamino]-i...)
Show SMILES ONC(=O)C1(Cc2ccccc2C1)NC(=O)CCCSc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H20Cl2N2O3S/c21-16-8-7-15(10-17(16)22)28-9-3-6-18(25)23-20(19(26)24-27)11-13-4-1-2-5-14(13)12-20/h1-2,4-5,7-8,10,27H,3,6,9,11-12H2,(H,23,25)(H,24,26)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for percentage inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI).

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Candida albicans)		BDBM50071523
PNG
(2-[4-(3,4-Dichloro-phenylsulfanyl)-butyrylamino]-i...)
Show SMILES NC(=O)C1(Cc2ccccc2C1)NC(=O)CCCSc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H20Cl2N2O2S/c21-16-8-7-15(10-17(16)22)27-9-3-6-18(25)24-20(19(23)26)11-13-4-1-2-5-14(13)12-20/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H2,23,26)(H,24,25)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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n/an/a 6.30E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Prostaglandin G/H synthase 1

Bioorg Med Chem Lett 6: 707-712 (1996)


Article DOI: 10.1016/0960-894X(96)00097-2
BindingDB Entry DOI: 10.7270/Q2BV7H40
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50157081
PNG
(CHEMBL179911 | {(R)-4-[(4R,10aS,12S,12aR)-4,12-Dih...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3[C@H](O)CC4Cc5nn(Cc6cccc(O)c6)cc5C[C@]4(C)C3C[C@H](O)[C@]12C
Show InChI InChI=1S/C34H47N3O6/c1-19(7-10-30(41)35-16-31(42)43)24-8-9-25-32-26(14-29(40)34(24,25)3)33(2)15-21-18-37(17-20-5-4-6-23(38)11-20)36-27(21)12-22(33)13-28(32)39/h4-6,11,18-19,22,24-26,28-29,32,38-40H,7-10,12-17H2,1-3H3,(H,35,41)(H,42,43)/t19-,22?,24?,25?,26?,28-,29+,32?,33+,34-/m1/s1
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n/an/a 8.60E+3n/an/an/an/an/an/a



XenoPort Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells

Bioorg Med Chem Lett 15: 85-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.027
BindingDB Entry DOI: 10.7270/Q2VT1RKR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50289022
PNG
(4-(4-{5-Butyl-2-[3-(4-chloro-phenoxy)-phenyl]-4-ox...)
Show SMILES CCCCC1SC(N(CCCCc2ccc(cc2)C(=O)OC(C)(C)C)C1=O)c1cccc(Oc2ccc(Cl)cc2)c1
Show InChI InChI=1S/C34H40ClNO4S/c1-5-6-13-30-31(37)36(22-8-7-10-24-14-16-25(17-15-24)33(38)40-34(2,3)4)32(41-30)26-11-9-12-29(23-26)39-28-20-18-27(35)19-21-28/h9,11-12,14-21,23,30,32H,5-8,10,13,22H2,1-4H3
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n/an/a 9.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Prostaglandin G/H synthase 1

Bioorg Med Chem Lett 6: 707-712 (1996)


Article DOI: 10.1016/0960-894X(96)00097-2
BindingDB Entry DOI: 10.7270/Q2BV7H40
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Candida albicans)		BDBM50071519
PNG
(2-[4-(2,4-Dichloro-phenylsulfanyl)-butyrylamino]-i...)
Show SMILES NC(=O)C1(Cc2ccccc2C1)NC(=O)CCCSc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H20Cl2N2O2S/c21-15-7-8-17(16(22)10-15)27-9-3-6-18(25)24-20(19(23)26)11-13-4-1-2-5-14(13)12-20/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H2,23,26)(H,24,25)
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n/an/a 1.40E+4n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Candida albicans)		BDBM50071539
PNG
(2-[4-(3,4-Dichloro-phenoxy)-butyrylamino]-indan-2-...)
Show SMILES NC(=O)C1(Cc2ccccc2C1)NC(=O)CCCOc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H20Cl2N2O3/c21-16-8-7-15(10-17(16)22)27-9-3-6-18(25)24-20(19(23)26)11-13-4-1-2-5-14(13)12-20/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H2,23,26)(H,24,25)
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n/an/a 1.50E+4n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Candida albicans)		BDBM50071535
PNG
(2-[4-(3,4-Dichloro-phenylamino)-butyrylamino]-inda...)
Show SMILES NC(=O)C1(Cc2ccccc2C1)NC(=O)CCCNc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H21Cl2N3O2/c21-16-8-7-15(10-17(16)22)24-9-3-6-18(26)25-20(19(23)27)11-13-4-1-2-5-14(13)12-20/h1-2,4-5,7-8,10,24H,3,6,9,11-12H2,(H2,23,27)(H,25,26)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50157077
PNG
(CHEMBL184982 | {(R)-4-[(4R,10aS,12aR)-4-Hydroxy-8-...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3[C@H](O)CC4Cc5nn(CCO)cc5C[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C29H45N3O5/c1-17(4-7-25(35)30-15-26(36)37)20-5-6-21-27-22(8-9-28(20,21)2)29(3)14-18-16-32(10-11-33)31-23(18)12-19(29)13-24(27)34/h16-17,19-22,24,27,33-34H,4-15H2,1-3H3,(H,30,35)(H,36,37)/t17-,19?,20?,21?,22?,24-,27?,28-,29+/m1/s1
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n/an/a 2.20E+4n/an/an/an/an/an/a



XenoPort Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of taurocholate binding to human ileal bile acid transporter expressed in CHO cells

Bioorg Med Chem Lett 15: 85-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.027
BindingDB Entry DOI: 10.7270/Q2VT1RKR
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Candida albicans)		BDBM50071515
PNG
(2-[4-(2,4,5-Trichloro-phenoxy)-butyrylamino]-indan...)
Show SMILES NC(=O)C1(Cc2ccccc2C1)NC(=O)CCCOc1cc(Cl)c(Cl)cc1Cl
Show InChI InChI=1S/C20H19Cl3N2O3/c21-14-8-16(23)17(9-15(14)22)28-7-3-6-18(26)25-20(19(24)27)10-12-4-1-2-5-13(12)11-20/h1-2,4-5,8-9H,3,6-7,10-11H2,(H2,24,27)(H,25,26)
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n/an/a 3.00E+4n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50157075
PNG
(2-[(4R)-4-[(2S,18R)-6-{2-[(6,7-dimethoxy-1,2,3,4-t...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)OCCn1cc2C[C@@]3(C)C(CCC4C5CCC([C@H](C)CCC(=O)NCC(O)=O)[C@@]5(C)CCC34)Cc2n1
Show InChI InChI=1S/C41H58N4O7/c1-25(6-11-37(46)42-22-38(47)48)31-9-10-32-30-8-7-29-20-34-28(21-41(29,3)33(30)12-14-40(31,32)2)24-45(43-34)16-17-52-39(49)44-15-13-26-18-35(50-4)36(51-5)19-27(26)23-44/h18-19,24-25,29-33H,6-17,20-23H2,1-5H3,(H,42,46)(H,47,48)/t25-,29?,30?,31?,32?,33?,40-,41+/m1/s1
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n/an/a 3.20E+4n/an/an/an/an/an/a



XenoPort Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of taurocholate binding to human ileal bile acid transporter expressed in CHO cells

Bioorg Med Chem Lett 15: 85-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.027
BindingDB Entry DOI: 10.7270/Q2VT1RKR
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Candida albicans)		BDBM50071518
PNG
(2-[4-(2,4-Dichloro-phenoxy)-butyrylamino]-indan-2-...)
Show SMILES COC(=O)C1(Cc2ccccc2C1)NC(=O)CCCOc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C21H21Cl2NO4/c1-27-20(26)21(12-14-5-2-3-6-15(14)13-21)24-19(25)7-4-10-28-18-9-8-16(22)11-17(18)23/h2-3,5-6,8-9,11H,4,7,10,12-13H2,1H3,(H,24,25)
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n/an/a 3.40E+4n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Candida albicans)		BDBM50071533
PNG
(2-[4-(2,4-Dichloro-phenoxy)-butyrylamino]-indan-2-...)
Show SMILES CNC(=O)C1(Cc2ccccc2C1)NC(=O)CCCOc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C21H22Cl2N2O3/c1-24-20(27)21(12-14-5-2-3-6-15(14)13-21)25-19(26)7-4-10-28-18-9-8-16(22)11-17(18)23/h2-3,5-6,8-9,11H,4,7,10,12-13H2,1H3,(H,24,27)(H,25,26)
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n/an/a 3.40E+4n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50289021
PNG
(4-(4-{5-Butyl-2-[3-(4-chloro-phenoxy)-phenyl]-4-ox...)
Show SMILES CCCCC1SC(N(CCCCc2ccc(cc2)C(=O)OC)C1=O)c1cccc(Oc2ccc(Cl)cc2)c1
Show InChI InChI=1S/C31H34ClNO4S/c1-3-4-11-28-29(34)33(20-6-5-8-22-12-14-23(15-13-22)31(35)36-2)30(38-28)24-9-7-10-27(21-24)37-26-18-16-25(32)17-19-26/h7,9-10,12-19,21,28,30H,3-6,8,11,20H2,1-2H3
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n/an/a 3.44E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of Prostaglandin G/H synthase 1

Bioorg Med Chem Lett 6: 707-712 (1996)


Article DOI: 10.1016/0960-894X(96)00097-2
BindingDB Entry DOI: 10.7270/Q2BV7H40
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Candida albicans)		BDBM50071528
PNG
(2-[4-(2,4-Dichloro-phenoxy)-butyrylamino]-indan-2-...)
Show SMILES ONC(=O)C1(Cc2ccccc2C1)NC(=O)CCCOc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H20Cl2N2O4/c21-15-7-8-17(16(22)10-15)28-9-3-6-18(25)23-20(19(26)24-27)11-13-4-1-2-5-14(13)12-20/h1-2,4-5,7-8,10,27H,3,6,9,11-12H2,(H,23,25)(H,24,26)
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n/an/a 3.90E+4n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Candida albicans)		BDBM50071534
PNG
(4-(2,4-Dichloro-phenoxy)-N-(2-hydrazinocarbonyl-in...)
Show SMILES NNC(=O)C1(Cc2ccccc2C1)NC(=O)CCCOc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H21Cl2N3O3/c21-15-7-8-17(16(22)10-15)28-9-3-6-18(26)24-20(19(27)25-23)11-13-4-1-2-5-14(13)12-20/h1-2,4-5,7-8,10H,3,6,9,11-12,23H2,(H,24,26)(H,25,27)
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n/an/a 4.00E+4n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))		BDBM50071531
PNG
(2-[4-(2,4-Dichloro-phenoxy)-butyrylamino]-indan-2-...)
Show SMILES NC(=O)C1(Cc2ccccc2C1)NC(=O)CCCOc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H20Cl2N2O3/c21-15-7-8-17(16(22)10-15)27-9-3-6-18(25)24-20(19(23)26)11-13-4-1-2-5-14(13)12-20/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H2,23,26)(H,24,25)
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n/an/a 4.00E+4n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for percentage inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI).

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Candida albicans)		BDBM50071527
PNG
(2-[4-(2,4-Dichloro-phenylamino)-butyrylamino]-inda...)
Show SMILES NC(=O)C1(Cc2ccccc2C1)NC(=O)CCCNc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H21Cl2N3O2/c21-15-7-8-17(16(22)10-15)24-9-3-6-18(26)25-20(19(23)27)11-13-4-1-2-5-14(13)12-20/h1-2,4-5,7-8,10,24H,3,6,9,11-12H2,(H2,23,27)(H,25,26)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Candida albicans)		BDBM50071517
PNG
(2-[4-(4-Chloro-3-methyl-phenoxy)-butyrylamino]-ind...)
Show SMILES Cc1cc(OCCCC(=O)NC2(Cc3ccccc3C2)C(N)=O)ccc1Cl
Show InChI InChI=1S/C21H23ClN2O3/c1-14-11-17(8-9-18(14)22)27-10-4-7-19(25)24-21(20(23)26)12-15-5-2-3-6-16(15)13-21/h2-3,5-6,8-9,11H,4,7,10,12-13H2,1H3,(H2,23,26)(H,24,25)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Ileal sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50157078
PNG
(CHEMBL185179 | [(R)-4-((10aS,12aR)-10a,12a-Dimethy...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3CCC4Cc5[nH]ncc5C[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C27H41N3O3/c1-16(4-9-24(31)28-15-25(32)33)20-7-8-21-19-6-5-18-12-23-17(14-29-30-23)13-27(18,3)22(19)10-11-26(20,21)2/h14,16,18-22H,4-13,15H2,1-3H3,(H,28,31)(H,29,30)(H,32,33)/t16-,18?,19?,20?,21?,22?,26-,27+/m1/s1
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n/an/a 6.00E+4n/an/an/an/an/an/a



XenoPort Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of taurocholate binding to human ileal bile acid transporter expressed in CHO cells

Bioorg Med Chem Lett 15: 85-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.027
BindingDB Entry DOI: 10.7270/Q2VT1RKR
More data for this
Ligand-Target Pair
Sodium/bile acid cotransporter


(Homo sapiens (Human))		BDBM50157073
PNG
(2-[(4R)-4-[(2S,18R)-6-[(3-{[(2S)-2-(6-methoxynapht...)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)Oc1cccc(Cn2cc3C[C@@]4(C)C(CCC5C6CCC([C@H](C)CCC(=O)NCC(O)=O)[C@@]6(C)CCC45)Cc3n2)c1
Show InChI InChI=1S/C48H59N3O6/c1-29(9-18-44(52)49-26-45(53)54)40-16-17-41-39-15-13-36-24-43-35(25-48(36,4)42(39)19-20-47(40,41)3)28-51(50-43)27-31-7-6-8-38(21-31)57-46(55)30(2)32-10-11-34-23-37(56-5)14-12-33(34)22-32/h6-8,10-12,14,21-23,28-30,36,39-42H,9,13,15-20,24-27H2,1-5H3,(H,49,52)(H,53,54)/t29-,30+,36?,39?,40?,41?,42?,47-,48+/m1/s1
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n/an/a 6.30E+4n/an/an/an/an/an/a



XenoPort Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of taurocholate binding to liver bile acid transporter expressed in CHO cells

Bioorg Med Chem Lett 15: 85-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.027
BindingDB Entry DOI: 10.7270/Q2VT1RKR
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Candida albicans)		BDBM50071536
PNG
(2-[4-(2,4-Dichloro-phenoxy)-butyrylamino]-1,2,3,4-...)
Show SMILES NC(=O)C1(CCc2ccccc2C1)NC(=O)CCCOc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C21H22Cl2N2O3/c22-16-7-8-18(17(23)12-16)28-11-3-6-19(26)25-21(20(24)27)10-9-14-4-1-2-5-15(14)13-21/h1-2,4-5,7-8,12H,3,6,9-11,13H2,(H2,24,27)(H,25,26)
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n/an/a 9.30E+4n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))		BDBM50071521
PNG
(CHEMBL75612 | Phosphoric acid mono-(2,3-dihydroxy-...)
Show SMILES OC(COP(O)(O)=O)C(O)C=O
Show InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)
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n/an/a 1.00E+5n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human phosphomannose isomerase (PMI)

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))		BDBM50071520
PNG
(CHEMBL75583 | Phosphoric acid mono-(4,5,6-trihydro...)
Show SMILES OC1OCC(OP(O)(O)=O)C(O)C1O
Show InChI InChI=1S/C5H11O8P/c6-3-2(13-14(9,10)11)1-12-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)
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n/an/a 1.00E+5n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition constant against phosphomannose isomerase enzyme of Candida albicans (CaPMI)

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))		BDBM50071521
PNG
(CHEMBL75612 | Phosphoric acid mono-(2,3-dihydroxy-...)
Show SMILES OC(COP(O)(O)=O)C(O)C=O
Show InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)
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n/an/a 1.00E+5n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition constant against human phosphomannose isomerase (huPMI)

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))		BDBM50071520
PNG
(CHEMBL75583 | Phosphoric acid mono-(4,5,6-trihydro...)
Show SMILES OC1OCC(OP(O)(O)=O)C(O)C1O
Show InChI InChI=1S/C5H11O8P/c6-3-2(13-14(9,10)11)1-12-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)
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n/an/a 1.00E+5n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of yeast phosphomannose isomerase (PMI)

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Candida albicans)		BDBM50071532
PNG
(4-(2,4-Dichloro-phenoxy)-N-(2-hydroxymethyl-indan-...)
Show SMILES OCC1(Cc2ccccc2C1)NC(=O)CCCOc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H21Cl2NO3/c21-16-7-8-18(17(22)10-16)26-9-3-6-19(25)23-20(13-24)11-14-4-1-2-5-15(14)12-20/h1-2,4-5,7-8,10,24H,3,6,9,11-13H2,(H,23,25)
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n/an/a 1.40E+5n/an/an/an/an/an/a



Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Candida albicans)		BDBM50071529
PNG
(2-[4-(3,4-Dichloro-phenoxy)-butyrylamino]-indan-2,...)
Show SMILES COC(=O)c1ccc2CC(Cc2c1)(NC(=O)CCCOc1ccc(Cl)c(Cl)c1)C(=O)OC
Show InChI InChI=1S/C23H23Cl2NO6/c1-30-21(28)14-5-6-15-12-23(22(29)31-2,13-16(15)10-14)26-20(27)4-3-9-32-17-7-8-18(24)19(25)11-17/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,26,27)
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Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Candida albicans)		BDBM50071525
PNG
(4-(2,4-Dichloro-phenoxy)-N-indan-2-yl-butyramide |...)
Show SMILES Clc1ccc(OCCCC(=O)NC2Cc3ccccc3C2)c(Cl)c1
Show InChI InChI=1S/C19H19Cl2NO2/c20-15-7-8-18(17(21)12-15)24-9-3-6-19(23)22-16-10-13-4-1-2-5-14(13)11-16/h1-2,4-5,7-8,12,16H,3,6,9-11H2,(H,22,23)
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Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Candida albicans)		BDBM50071537
PNG
(CHEMBL77470 | N-(1-Carbamoyl-1-methyl-2-phenyl-eth...)
Show SMILES CC(Cc1ccccc1)(NC(=O)CCCOc1ccc(Cl)cc1Cl)C(N)=O
Show InChI InChI=1S/C20H22Cl2N2O3/c1-20(19(23)26,13-14-6-3-2-4-7-14)24-18(25)8-5-11-27-17-10-9-15(21)12-16(17)22/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H2,23,26)(H,24,25)
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Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Candida albicans)		BDBM50071540
PNG
(1-[4-(2,4-Dichloro-phenoxy)-butyrylamino]-cyclopen...)
Show SMILES NC(=O)C1(CCCC1)NC(=O)CCCOc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C16H20Cl2N2O3/c17-11-5-6-13(12(18)10-11)23-9-3-4-14(21)20-16(15(19)22)7-1-2-8-16/h5-6,10H,1-4,7-9H2,(H2,19,22)(H,20,21)
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Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Candida albicans)		BDBM50071522
PNG
(1-[4-(2,4-Dichloro-phenoxy)-butyrylamino]-indan-1-...)
Show SMILES NC(=O)C1(CCc2ccccc12)NC(=O)CCCOc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H20Cl2N2O3/c21-14-7-8-17(16(22)12-14)27-11-3-6-18(25)24-20(19(23)26)10-9-13-4-1-2-5-15(13)20/h1-2,4-5,7-8,12H,3,6,9-11H2,(H2,23,26)(H,24,25)
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Affymax Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)

Bioorg Med Chem Lett 8: 2303-8 (1999)


BindingDB Entry DOI: 10.7270/Q2JW8D2F
More data for this
Ligand-Target Pair
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