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Compile Data Set for Download or QSAR

Found 566 hits with Last Name = 'newman' and Initial = 'j'   
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
Leukocyte elastase


(Homo sapiens (Human))
BDBM50279769
PNG
((S)-1-{(R)-2-[4-(4-Bromo-benzenesulfonylaminocarbo...)
Show SMILES CC(C)[C@@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCC[C@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C30H34BrF3N4O7S/c1-16(2)23(25(39)30(32,33)34)35-28(42)22-6-5-15-38(22)29(43)24(17(3)4)36-26(40)18-7-9-19(10-8-18)27(41)37-46(44,45)21-13-11-20(31)12-14-21/h7-14,16-17,22-24H,5-6,15H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/t22-,23?,24+/m0/s1
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4n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase


J Med Chem 40: 3408-22 (1997)


Article DOI: 10.1021/jm970251r
BindingDB Entry DOI: 10.7270/Q26D5S4T
More data for this
Ligand-Target Pair
EBifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50192958
PNG
(CHEMBL385894 | N-[6-(3-adamantyl-ureido)-hexanoyl]...)
Show SMILES OC(=O)[C@H](CC1C=NC2C=CC=CC12)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C37H49N5O5/c43-33(13-5-2-8-14-38-36(47)42-37-20-25-15-26(21-37)17-27(16-25)22-37)40-31(18-24-9-3-1-4-10-24)34(44)41-32(35(45)46)19-28-23-39-30-12-7-6-11-29(28)30/h1,3-4,6-7,9-12,23,25-32H,2,5,8,13-22H2,(H,40,43)(H,41,44)(H,45,46)(H2,38,42,47)/t25?,26?,27?,28?,29?,30?,31-,32-,37?/m0/s1
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15n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble Epoxide hydrolase


Bioorg Med Chem Lett 16: 5439-44 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.073
BindingDB Entry DOI: 10.7270/Q2183643
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50279767
PNG
(CHEMBL268343 | {5-[4-(2-Carboxymethoxy-5-methoxy-b...)
Show SMILES COc1ccc(OCC(O)=O)c(Cc2cc(OCCCCCc3ccccc3)c(Cc3cc(OCC(O)=O)c(Cc4cc(OCCCCCc5ccccc5)c(Cc5cc(OCC(O)=O)c(Cc6cc(OCCCCCc7ccccc7)c(C)cc6OC)cc5OC)cc4OC)cc3OC)cc2OC)c1
Show InChI InChI=1S/C87H98O18/c1-59-40-76(95-3)64(47-75(59)100-37-23-11-20-32-60-26-14-8-15-27-60)42-71-50-79(98-6)67(54-83(71)104-57-86(90)91)44-70-49-78(97-5)66(53-82(70)102-39-25-13-22-34-62-30-18-10-19-31-62)45-72-51-80(99-7)68(55-84(72)105-58-87(92)93)43-69-48-77(96-4)65(41-63-46-73(94-2)35-36-74(63)103-56-85(88)89)52-81(69)101-38-24-12-21-33-61-28-16-9-17-29-61/h8-10,14-19,26-31,35-36,40,46-55H,11-13,20-25,32-34,37-39,41-45,56-58H2,1-7H3,(H,88,89)(H,90,91)(H,92,93)
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17n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase


J Med Chem 40: 3408-22 (1997)


Article DOI: 10.1021/jm970251r
BindingDB Entry DOI: 10.7270/Q26D5S4T
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50279765
PNG
(CHEMBL215405 | {2-{4-[5-Carboxymethoxy-4-(5-cycloh...)
Show SMILES COc1ccc(OCC(O)=O)c(Cc2cc(OCC3CCCCC3)c(Cc3cc(OCC(O)=O)c(Cc4cc(OCC5CCCCC5)c(Cc5cc(OCC(O)=O)c(Cc6cc(OCC7CCCCC7)c(C)cc6OC)cc5OC)cc4OC)cc3OC)cc2OC)c1
Show InChI InChI=1S/C75H92O18/c1-47-25-64(83-3)52(32-63(47)88-41-48-17-11-8-12-18-48)27-59-35-67(86-6)55(39-71(59)92-45-74(78)79)29-58-34-66(85-5)54(38-70(58)90-43-50-21-15-10-16-22-50)30-60-36-68(87-7)56(40-72(60)93-46-75(80)81)28-57-33-65(84-4)53(37-69(57)89-42-49-19-13-9-14-20-49)26-51-31-61(82-2)23-24-62(51)91-44-73(76)77/h23-25,31-40,48-50H,8-22,26-30,41-46H2,1-7H3,(H,76,77)(H,78,79)(H,80,81)
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20n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase


J Med Chem 40: 3408-22 (1997)


Article DOI: 10.1021/jm970251r
BindingDB Entry DOI: 10.7270/Q26D5S4T
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50060330
PNG
(CHEMBL265335 | {5-[4-(2-Carboxymethoxy-5-methoxy-b...)
Show SMILES COc1ccc(OCC(O)=O)c(Cc2cc(OCCCc3ccccc3)c(Cc3cc(OCC(O)=O)c(Cc4cc(OCCCc5ccccc5)c(Cc5cc(OCC(O)=O)c(Cc6cc(OCCCc7ccccc7)c(C)cc6OC)cc5OC)cc4OC)cc3OC)cc2OC)c1
Show InChI InChI=1S/C81H86O18/c1-53-34-70(89-3)58(41-69(53)94-31-17-26-54-20-11-8-12-21-54)36-65-44-73(92-6)61(48-77(65)98-51-80(84)85)38-64-43-72(91-5)60(47-76(64)96-33-19-28-56-24-15-10-16-25-56)39-66-45-74(93-7)62(49-78(66)99-52-81(86)87)37-63-42-71(90-4)59(46-75(63)95-32-18-27-55-22-13-9-14-23-55)35-57-40-67(88-2)29-30-68(57)97-50-79(82)83/h8-16,20-25,29-30,34,40-49H,17-19,26-28,31-33,35-39,50-52H2,1-7H3,(H,82,83)(H,84,85)(H,86,87)
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100n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase


J Med Chem 40: 3408-22 (1997)


Article DOI: 10.1021/jm970251r
BindingDB Entry DOI: 10.7270/Q26D5S4T
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50279770
PNG
(2-{4-benzyloxy-5-[5-benzyloxy-4-(5-benzyloxy-4-{5-...)
Show SMILES OCc1cc(OCc2ccccc2)c(Cc2cc(OCc3ccccc3)c(Cc3cc(OCc4ccccc4)c(Cc4cc(OCc5ccccc5)c(Cc5cc(OCc6ccccc6)c(Cc6cc(O)ccc6OCC(O)=O)cc5OCC(O)=O)cc4OCC(O)=O)cc3OCC(O)=O)cc2OCC(O)=O)cc1OCC(O)=O
Show InChI InChI=1S/C89H80O25/c90-44-71-43-82(108-49-60-24-14-5-15-25-60)70(42-83(71)114-55-89(102)103)32-69-37-77(107-48-59-22-12-4-13-23-59)65(41-81(69)113-54-88(100)101)31-68-36-76(106-47-58-20-10-3-11-21-58)64(40-80(68)112-53-87(98)99)30-67-35-75(105-46-57-18-8-2-9-19-57)63(39-79(67)111-52-86(96)97)29-66-34-74(104-45-56-16-6-1-7-17-56)62(38-78(66)110-51-85(94)95)28-61-33-72(91)26-27-73(61)109-50-84(92)93/h1-27,33-43,90-91H,28-32,44-55H2,(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)
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120n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase


J Med Chem 40: 3408-22 (1997)


Article DOI: 10.1021/jm970251r
BindingDB Entry DOI: 10.7270/Q26D5S4T
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50279771
PNG
(CHEMBL217744 | [4-Benzyloxy-5-{5-benzyloxy-4-[5-be...)
Show SMILES OCc1cc(OCc2ccccc2)c(Cc2cc(OCc3ccccc3)c(Cc3cc(OCc4ccccc4)c(Cc4cc(OCc5ccccc5)c(Cc5cc(O)ccc5OCC(O)=O)cc4OCC(O)=O)cc3OCC(O)=O)cc2OCC(O)=O)cc1OCC(O)=O
Show InChI InChI=1S/C73H66O21/c74-36-58-35-67(89-40-49-19-11-4-12-20-49)57(34-68(58)94-45-73(84)85)26-56-30-63(88-39-48-17-9-3-10-18-48)53(33-66(56)93-44-72(82)83)25-55-29-62(87-38-47-15-7-2-8-16-47)52(32-65(55)92-43-71(80)81)24-54-28-61(86-37-46-13-5-1-6-14-46)51(31-64(54)91-42-70(78)79)23-50-27-59(75)21-22-60(50)90-41-69(76)77/h1-22,27-35,74-75H,23-26,36-45H2,(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)
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130n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase


J Med Chem 40: 3408-22 (1997)


Article DOI: 10.1021/jm970251r
BindingDB Entry DOI: 10.7270/Q26D5S4T
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50279770
PNG
(2-{4-benzyloxy-5-[5-benzyloxy-4-(5-benzyloxy-4-{5-...)
Show SMILES OCc1cc(OCc2ccccc2)c(Cc2cc(OCc3ccccc3)c(Cc3cc(OCc4ccccc4)c(Cc4cc(OCc5ccccc5)c(Cc5cc(OCc6ccccc6)c(Cc6cc(O)ccc6OCC(O)=O)cc5OCC(O)=O)cc4OCC(O)=O)cc3OCC(O)=O)cc2OCC(O)=O)cc1OCC(O)=O
Show InChI InChI=1S/C89H80O25/c90-44-71-43-82(108-49-60-24-14-5-15-25-60)70(42-83(71)114-55-89(102)103)32-69-37-77(107-48-59-22-12-4-13-23-59)65(41-81(69)113-54-88(100)101)31-68-36-76(106-47-58-20-10-3-11-21-58)64(40-80(68)112-53-87(98)99)30-67-35-75(105-46-57-18-8-2-9-19-57)63(39-79(67)111-52-86(96)97)29-66-34-74(104-45-56-16-6-1-7-17-56)62(38-78(66)110-51-85(94)95)28-61-33-72(91)26-27-73(61)109-50-84(92)93/h1-27,33-43,90-91H,28-32,44-55H2,(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)
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190n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding Affinity of the compound to inhibit HLE


J Med Chem 40: 3408-22 (1997)


Article DOI: 10.1021/jm970251r
BindingDB Entry DOI: 10.7270/Q26D5S4T
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50279766
PNG
(CHEMBL213783 | {2-{5-Benzyloxy-4-[4-(5-benzyloxy-4...)
Show SMILES COc1cc(CO)c(OCc2ccccc2)cc1Cc1cc(OC)c(Cc2cc(OC)c(Cc3cc(OC)c(Cc4cc(OC)c(Cc5cc(O)ccc5OCC(O)=O)cc4OCc4ccccc4)cc3OCC(O)=O)cc2OCc2ccccc2)cc1OCC(O)=O
Show InChI InChI=1S/C74H72O19/c1-83-62-29-55(67(88-40-46-15-9-6-10-16-46)33-50(62)23-49-28-60(76)21-22-61(49)91-43-72(77)78)24-52-35-69(92-44-73(79)80)57(31-64(52)85-3)26-51-34-68(89-41-47-17-11-7-12-18-47)56(30-63(51)84-2)25-53-36-70(93-45-74(81)82)58(32-65(53)86-4)27-54-37-71(59(39-75)38-66(54)87-5)90-42-48-19-13-8-14-20-48/h6-22,28-38,75-76H,23-27,39-45H2,1-5H3,(H,77,78)(H,79,80)(H,81,82)
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200n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase


J Med Chem 40: 3408-22 (1997)


Article DOI: 10.1021/jm970251r
BindingDB Entry DOI: 10.7270/Q26D5S4T
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50060332
PNG
(2-{5-[4-{2-carboxymethoxy-4-[4-(2-carboxymethoxy-5...)
Show SMILES COCCOCOc1cc(Cc2cc(OC)c(Cc3cc(OC)c(Cc4cc(OC)c(Cc5cc(OC)c(Cc6cc(OC)ccc6OCC(O)=O)cc5OCOCCOC)cc4OCC(O)=O)cc3OCOCCOC)cc2OCC(O)=O)c(OC)cc1C
Show InChI InChI=1S/C66H80O24/c1-41-19-55(77-6)43(26-54(41)88-38-82-16-13-73-2)21-48-27-56(78-7)45(31-60(48)86-36-65(69)70)24-51-30-59(81-10)47(34-63(51)90-40-84-18-15-75-4)22-49-28-57(79-8)46(32-61(49)87-37-66(71)72)23-50-29-58(80-9)44(33-62(50)89-39-83-17-14-74-3)20-42-25-52(76-5)11-12-53(42)85-35-64(67)68/h11-12,19,25-34H,13-18,20-24,35-40H2,1-10H3,(H,67,68)(H,69,70)(H,71,72)
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240n/an/an/an/an/an/a7.5n/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibition of thrombin at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Bz-Phe-Val-Arg-pNA.


J Med Chem 40: 3408-22 (1997)


Article DOI: 10.1021/jm970251r
BindingDB Entry DOI: 10.7270/Q26D5S4T
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118750
PNG
(2-(Oxalyl-amino)-6-phenethyl-4,5,6,7-tetrahydro-th...)
Show SMILES OC(=O)C(=O)Nc1sc2CN(CCc3ccccc3)CCc2c1C(O)=O
Show InChI InChI=1S/C18H18N2O5S/c21-15(18(24)25)19-16-14(17(22)23)12-7-9-20(10-13(12)26-16)8-6-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,19,21)(H,22,23)(H,24,25)
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270n/an/an/an/an/an/a5.5n/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118792
PNG
(2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]P...)
Show SMILES OC(=O)C(=O)Nc1sc2CNCCc2c1C(O)=O
Show InChI InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)
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290n/an/an/an/an/an/a5.5n/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118786
PNG
(6-(3-Methoxy-benzyl)-2-(oxalyl-amino)-4,5,6,7-tetr...)
Show SMILES COc1cccc(CN2CCc3c(C2)sc(NC(=O)C(O)=O)c3C(O)=O)c1
Show InChI InChI=1S/C18H18N2O6S/c1-26-11-4-2-3-10(7-11)8-20-6-5-12-13(9-20)27-16(14(12)17(22)23)19-15(21)18(24)25/h2-4,7H,5-6,8-9H2,1H3,(H,19,21)(H,22,23)(H,24,25)
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700n/an/an/an/an/an/a5.5n/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50279771
PNG
(CHEMBL217744 | [4-Benzyloxy-5-{5-benzyloxy-4-[5-be...)
Show SMILES OCc1cc(OCc2ccccc2)c(Cc2cc(OCc3ccccc3)c(Cc3cc(OCc4ccccc4)c(Cc4cc(OCc5ccccc5)c(Cc5cc(O)ccc5OCC(O)=O)cc4OCC(O)=O)cc3OCC(O)=O)cc2OCC(O)=O)cc1OCC(O)=O
Show InChI InChI=1S/C73H66O21/c74-36-58-35-67(89-40-49-19-11-4-12-20-49)57(34-68(58)94-45-73(84)85)26-56-30-63(88-39-48-17-9-3-10-18-48)53(33-66(56)93-44-72(82)83)25-55-29-62(87-38-47-15-7-2-8-16-47)52(32-65(55)92-43-71(80)81)24-54-28-61(86-37-46-13-5-1-6-14-46)51(31-64(54)91-42-70(78)79)23-50-27-59(75)21-22-60(50)90-41-69(76)77/h1-22,27-35,74-75H,23-26,36-45H2,(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)
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750n/an/an/an/an/an/a7.5n/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibition of thrombin at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Bz-Phe-Val-Arg-pNA.


J Med Chem 40: 3408-22 (1997)


Article DOI: 10.1021/jm970251r
BindingDB Entry DOI: 10.7270/Q26D5S4T
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118794
PNG
(2-(Oxalyl-amino)-6-pyridin-3-ylmethyl-4,5,6,7-tetr...)
Show SMILES OC(=O)C(=O)Nc1sc2CN(Cc3cccnc3)CCc2c1C(O)=O
Show InChI InChI=1S/C16H15N3O5S/c20-13(16(23)24)18-14-12(15(21)22)10-3-5-19(8-11(10)25-14)7-9-2-1-4-17-6-9/h1-2,4,6H,3,5,7-8H2,(H,18,20)(H,21,22)(H,23,24)
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900n/an/an/an/an/an/a5.5n/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50060332
PNG
(2-{5-[4-{2-carboxymethoxy-4-[4-(2-carboxymethoxy-5...)
Show SMILES COCCOCOc1cc(Cc2cc(OC)c(Cc3cc(OC)c(Cc4cc(OC)c(Cc5cc(OC)c(Cc6cc(OC)ccc6OCC(O)=O)cc5OCOCCOC)cc4OCC(O)=O)cc3OCOCCOC)cc2OCC(O)=O)c(OC)cc1C
Show InChI InChI=1S/C66H80O24/c1-41-19-55(77-6)43(26-54(41)88-38-82-16-13-73-2)21-48-27-56(78-7)45(31-60(48)86-36-65(69)70)24-51-30-59(81-10)47(34-63(51)90-40-84-18-15-75-4)22-49-28-57(79-8)46(32-61(49)87-37-66(71)72)23-50-29-58(80-9)44(33-62(50)89-39-83-17-14-74-3)20-42-25-52(76-5)11-12-53(42)85-35-64(67)68/h11-12,19,25-34H,13-18,20-24,35-40H2,1-10H3,(H,67,68)(H,69,70)(H,71,72)
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1.00E+3n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase


J Med Chem 40: 3408-22 (1997)


Article DOI: 10.1021/jm970251r
BindingDB Entry DOI: 10.7270/Q26D5S4T
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118793
PNG
(6-Methyl-2-(oxalyl-amino)-4,5,6,7-tetrahydro-thien...)
Show SMILES CN1CCc2c(C1)sc(NC(=O)C(O)=O)c2C(O)=O
Show InChI InChI=1S/C11H12N2O5S/c1-13-3-2-5-6(4-13)19-9(7(5)10(15)16)12-8(14)11(17)18/h2-4H2,1H3,(H,12,14)(H,15,16)(H,17,18)
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1.00E+3n/an/an/an/an/an/a5.5n/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118774
PNG
(6-Benzyl-2-(oxalyl-amino)-4,5,6,7-tetrahydro-thien...)
Show SMILES OC(=O)C(=O)Nc1sc2CN(Cc3ccccc3)CCc2c1C(O)=O
Show InChI InChI=1S/C17H16N2O5S/c20-14(17(23)24)18-15-13(16(21)22)11-6-7-19(9-12(11)25-15)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,18,20)(H,21,22)(H,23,24)
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1.00E+3n/an/an/an/an/an/a5.5n/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118742
PNG
(2-(Oxalyl-amino)-6-pyridin-2-ylmethyl-4,5,6,7-tetr...)
Show SMILES OC(=O)C(=O)Nc1sc2CN(Cc3ccccn3)CCc2c1C(O)=O
Show InChI InChI=1S/C16H15N3O5S/c20-13(16(23)24)18-14-12(15(21)22)10-4-6-19(8-11(10)25-14)7-9-3-1-2-5-17-9/h1-3,5H,4,6-8H2,(H,18,20)(H,21,22)(H,23,24)
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1.00E+3n/an/an/an/an/an/a5.5n/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM912
PNG
((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O
Show InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
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1.10E+3n/an/an/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli


J Nat Prod 64: 265-77 (2001)


BindingDB Entry DOI: 10.7270/Q2HT2S52
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118755
PNG
(2-(Oxalyl-amino)-6-pyridin-4-ylmethyl-4,5,6,7-tetr...)
Show SMILES OC(=O)C(=O)Nc1sc2CN(Cc3ccncc3)CCc2c1C(O)=O
Show InChI InChI=1S/C16H15N3O5S/c20-13(16(23)24)18-14-12(15(21)22)10-3-6-19(8-11(10)25-14)7-9-1-4-17-5-2-9/h1-2,4-5H,3,6-8H2,(H,18,20)(H,21,22)(H,23,24)
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1.10E+3n/an/an/an/an/an/a5.5n/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50060329
PNG
(CHEMBL385442 | {2-{4-[5-Carboxymethoxy-4-(5-hydrox...)
Show SMILES COc1ccc(OCC(O)=O)c(Cc2cc(O)c(Cc3cc(OCC(O)=O)c(Cc4cc(O)c(Cc5cc(OCC(O)=O)c(Cc6cc(O)c(C)cc6OC)cc5OC)cc4OC)cc3OC)cc2OC)c1
Show InChI InChI=1S/C54H56O18/c1-29-10-45(65-3)33(17-41(29)55)14-38-22-48(68-6)36(24-50(38)71-27-53(60)61)12-31-21-47(67-5)35(19-43(31)57)15-39-23-49(69-7)37(25-51(39)72-28-54(62)63)11-30-20-46(66-4)34(18-42(30)56)13-32-16-40(64-2)8-9-44(32)70-26-52(58)59/h8-10,16-25,55-57H,11-15,26-28H2,1-7H3,(H,58,59)(H,60,61)(H,62,63)
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1.30E+3n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase


J Med Chem 40: 3408-22 (1997)


Article DOI: 10.1021/jm970251r
BindingDB Entry DOI: 10.7270/Q26D5S4T
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118772
PNG
(2-(Oxalyl-amino)-6-oxo-4,5,6,7-tetrahydro-benzo[b]...)
Show SMILES OC(=O)C(=O)Nc1sc2CC(=O)CCc2c1C(O)=O
Show InChI InChI=1S/C11H9NO6S/c13-4-1-2-5-6(3-4)19-9(7(5)10(15)16)12-8(14)11(17)18/h1-3H2,(H,12,14)(H,15,16)(H,17,18)
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1.30E+3n/an/an/an/an/an/a5.5n/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50060331
PNG
(CHEMBL412744 | bis-[4-tert-Butyl-2-[5-tert-butyl-3...)
Show SMILES CC(C)(C)c1cc2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc8cc(cc(Cc9cc(cc(Cc(c1)c2OCC(O)=O)c9OCC(O)=O)C(C)(C)C)c8OCC(O)=O)C(C)(C)C)c7OCC(O)=O)C(C)(C)C)c6OCC(O)=O)C(C)(C)C)c5OCC(O)=O)C(C)(C)C)c4OCC(O)=O)C(C)(C)C)c3OCC(O)=O)C(C)(C)C
Show InChI InChI=1S/C104H128O24/c1-97(2,3)73-33-57-25-59-35-74(98(4,5)6)37-61(90(59)122-50-82(107)108)27-63-39-76(100(10,11)12)41-65(92(63)124-52-84(111)112)29-67-43-78(102(16,17)18)45-69(94(67)126-54-86(115)116)31-71-47-80(104(22,23)24)48-72(96(71)128-56-88(119)120)32-70-46-79(103(19,20)21)44-68(95(70)127-55-87(117)118)30-66-42-77(101(13,14)15)40-64(93(66)125-53-85(113)114)28-62-38-75(99(7,8)9)36-60(91(62)123-51-83(109)110)26-58(34-73)89(57)121-49-81(105)106/h33-48H,25-32,49-56H2,1-24H3,(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)
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1.30E+3n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase


J Med Chem 40: 3408-22 (1997)


Article DOI: 10.1021/jm970251r
BindingDB Entry DOI: 10.7270/Q26D5S4T
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50279767
PNG
(CHEMBL268343 | {5-[4-(2-Carboxymethoxy-5-methoxy-b...)
Show SMILES COc1ccc(OCC(O)=O)c(Cc2cc(OCCCCCc3ccccc3)c(Cc3cc(OCC(O)=O)c(Cc4cc(OCCCCCc5ccccc5)c(Cc5cc(OCC(O)=O)c(Cc6cc(OCCCCCc7ccccc7)c(C)cc6OC)cc5OC)cc4OC)cc3OC)cc2OC)c1
Show InChI InChI=1S/C87H98O18/c1-59-40-76(95-3)64(47-75(59)100-37-23-11-20-32-60-26-14-8-15-27-60)42-71-50-79(98-6)67(54-83(71)104-57-86(90)91)44-70-49-78(97-5)66(53-82(70)102-39-25-13-22-34-62-30-18-10-19-31-62)45-72-51-80(99-7)68(55-84(72)105-58-87(92)93)43-69-48-77(96-4)65(41-63-46-73(94-2)35-36-74(63)103-56-85(88)89)52-81(69)101-38-24-12-21-33-61-28-16-9-17-29-61/h8-10,14-19,26-31,35-36,40,46-55H,11-13,20-25,32-34,37-39,41-45,56-58H2,1-7H3,(H,88,89)(H,90,91)(H,92,93)
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1.40E+3n/an/an/an/an/an/a7.5n/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibition of thrombin at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Bz-Phe-Val-Arg-pNA.


J Med Chem 40: 3408-22 (1997)


Article DOI: 10.1021/jm970251r
BindingDB Entry DOI: 10.7270/Q26D5S4T
More data for this
Ligand-Target Pair
Cathepsin G


(Homo sapiens (Human))
BDBM50279766
PNG
(CHEMBL213783 | {2-{5-Benzyloxy-4-[4-(5-benzyloxy-4...)
Show SMILES COc1cc(CO)c(OCc2ccccc2)cc1Cc1cc(OC)c(Cc2cc(OC)c(Cc3cc(OC)c(Cc4cc(OC)c(Cc5cc(O)ccc5OCC(O)=O)cc4OCc4ccccc4)cc3OCC(O)=O)cc2OCc2ccccc2)cc1OCC(O)=O
Show InChI InChI=1S/C74H72O19/c1-83-62-29-55(67(88-40-46-15-9-6-10-16-46)33-50(62)23-49-28-60(76)21-22-61(49)91-43-72(77)78)24-52-35-69(92-44-73(79)80)57(31-64(52)85-3)26-51-34-68(89-41-47-17-11-7-12-18-47)56(30-63(51)84-2)25-53-36-70(93-45-74(81)82)58(32-65(53)86-4)27-54-37-71(59(39-75)38-66(54)87-5)90-42-48-19-13-8-14-20-48/h6-22,28-38,75-76H,23-27,39-45H2,1-5H3,(H,77,78)(H,79,80)(H,81,82)
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1.50E+3n/an/an/an/an/an/a7.5n/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibition of cathepsin G at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Suc-Ala-Ala-Pro-Phe-pNA.


J Med Chem 40: 3408-22 (1997)


Article DOI: 10.1021/jm970251r
BindingDB Entry DOI: 10.7270/Q26D5S4T
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50060330
PNG
(CHEMBL265335 | {5-[4-(2-Carboxymethoxy-5-methoxy-b...)
Show SMILES COc1ccc(OCC(O)=O)c(Cc2cc(OCCCc3ccccc3)c(Cc3cc(OCC(O)=O)c(Cc4cc(OCCCc5ccccc5)c(Cc5cc(OCC(O)=O)c(Cc6cc(OCCCc7ccccc7)c(C)cc6OC)cc5OC)cc4OC)cc3OC)cc2OC)c1
Show InChI InChI=1S/C81H86O18/c1-53-34-70(89-3)58(41-69(53)94-31-17-26-54-20-11-8-12-21-54)36-65-44-73(92-6)61(48-77(65)98-51-80(84)85)38-64-43-72(91-5)60(47-76(64)96-33-19-28-56-24-15-10-16-25-56)39-66-45-74(93-7)62(49-78(66)99-52-81(86)87)37-63-42-71(90-4)59(46-75(63)95-32-18-27-55-22-13-9-14-23-55)35-57-40-67(88-2)29-30-68(57)97-50-79(82)83/h8-16,20-25,29-30,34,40-49H,17-19,26-28,31-33,35-39,50-52H2,1-7H3,(H,82,83)(H,84,85)(H,86,87)
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1.70E+3n/an/an/an/an/an/a7.5n/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibition of thrombin at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Bz-Phe-Val-Arg-pNA.


J Med Chem 40: 3408-22 (1997)


Article DOI: 10.1021/jm970251r
BindingDB Entry DOI: 10.7270/Q26D5S4T
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118767
PNG
(2-(Oxalyl-amino)-6-quinolin-2-ylmethyl-4,5,6,7-tet...)
Show SMILES OC(=O)C(=O)Nc1sc2CN(Cc3ccc4ccccc4n3)CCc2c1C(O)=O
Show InChI InChI=1S/C20H17N3O5S/c24-17(20(27)28)22-18-16(19(25)26)13-7-8-23(10-15(13)29-18)9-12-6-5-11-3-1-2-4-14(11)21-12/h1-6H,7-10H2,(H,22,24)(H,25,26)(H,27,28)
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1.80E+3n/an/an/an/an/an/a5.5n/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118771
PNG
(2-(carboxyformamido)-6-hydroxy-4,5,6,7-tetrahydrob...)
Show SMILES OC1CCc2c(C1)sc(NC(=O)C(O)=O)c2C(O)=O
Show InChI InChI=1S/C11H11NO6S/c13-4-1-2-5-6(3-4)19-9(7(5)10(15)16)12-8(14)11(17)18/h4,13H,1-3H2,(H,12,14)(H,15,16)(H,17,18)
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2.00E+3n/an/an/an/an/an/a5.5n/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118741
PNG
(6-[1,3]Dioxolan-2-yl-2-(oxalyl-amino)-4,5,6,7-tetr...)
Show SMILES OC(=O)C(=O)Nc1sc2CC(CCc2c1C(O)=O)C1OCCO1
Show InChI InChI=1S/C14H15NO7S/c16-10(13(19)20)15-11-9(12(17)18)7-2-1-6(5-8(7)23-11)14-21-3-4-22-14/h6,14H,1-5H2,(H,15,16)(H,17,18)(H,19,20)
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2.20E+3n/an/an/an/an/an/a5.5n/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118765
PNG
(3-(carboxyformamido)-5-(4-(carboxymethoxy)phenyl)t...)
Show SMILES OC(=O)COc1ccc(cc1)-c1cc(NC(=O)C(O)=O)c(s1)C(O)=O
Show InChI InChI=1S/C15H11NO8S/c17-11(18)6-24-8-3-1-7(2-4-8)10-5-9(12(25-10)14(20)21)16-13(19)15(22)23/h1-5H,6H2,(H,16,19)(H,17,18)(H,20,21)(H,22,23)
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2.50E+3n/an/an/an/an/an/a5.5n/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118750
PNG
(2-(Oxalyl-amino)-6-phenethyl-4,5,6,7-tetrahydro-th...)
Show SMILES OC(=O)C(=O)Nc1sc2CN(CCc3ccccc3)CCc2c1C(O)=O
Show InChI InChI=1S/C18H18N2O5S/c21-15(18(24)25)19-16-14(17(22)23)12-7-9-20(10-13(12)26-16)8-6-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,19,21)(H,22,23)(H,24,25)
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3.20E+3n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Protein-tyrosine phosphatase 1B.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118782
PNG
(3-(carboxyformamido)-5-(4-hydroxyphenyl)thiophene-...)
Show SMILES OC(=O)C(=O)Nc1cc(sc1C(O)=O)-c1ccc(O)cc1
Show InChI InChI=1S/C13H9NO6S/c15-7-3-1-6(2-4-7)9-5-8(10(21-9)12(17)18)14-11(16)13(19)20/h1-5,15H,(H,14,16)(H,17,18)(H,19,20)
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4.50E+3n/an/an/an/an/an/a5.5n/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118792
PNG
(2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]P...)
Show SMILES OC(=O)C(=O)Nc1sc2CNCCc2c1C(O)=O
Show InChI InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)
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4.70E+3n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Protein-tyrosine phosphatase 1B.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118780
PNG
(3-(carboxyformamido)-5-(3-nitrophenyl)thiophene-2-...)
Show SMILES OC(=O)C(=O)Nc1cc(sc1C(O)=O)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H8N2O7S/c16-11(13(19)20)14-8-5-9(23-10(8)12(17)18)6-2-1-3-7(4-6)15(21)22/h1-5H,(H,14,16)(H,17,18)(H,19,20)
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4.70E+3n/an/an/an/an/an/a5.5n/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118783
PNG
(2-(Oxalyl-amino)-6-oxo-4,5,6,7-tetrahydro-6lambda*...)
Show SMILES OC(=O)C(=O)Nc1sc2CS(=O)CCc2c1C(O)=O
Show InChI InChI=1S/C10H9NO6S2/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-19(17)3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)
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5.10E+3n/an/an/an/an/an/a5.5n/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase alpha


(Homo sapiens (Human))
BDBM50118752
PNG
(6-(3,3-Diphenyl-propyl)-2-(oxalyl-amino)-4,5,6,7-t...)
Show SMILES OC(=O)C(=O)Nc1sc2CN(CCC(c3ccccc3)c3ccccc3)CCc2c1C(O)=O
Show InChI InChI=1S/C25H24N2O5S/c28-22(25(31)32)26-23-21(24(29)30)19-12-14-27(15-20(19)33-23)13-11-18(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,26,28)(H,29,30)(H,31,32)
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5.80E+3n/an/an/an/an/an/a7.0n/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibitory effect against T cell protein tyrosine phosphatase (TC-PTP) using p-nitrophenyl phosphate as substrate at pH 7.0


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118752
PNG
(6-(3,3-Diphenyl-propyl)-2-(oxalyl-amino)-4,5,6,7-t...)
Show SMILES OC(=O)C(=O)Nc1sc2CN(CCC(c3ccccc3)c3ccccc3)CCc2c1C(O)=O
Show InChI InChI=1S/C25H24N2O5S/c28-22(25(31)32)26-23-21(24(29)30)19-12-14-27(15-20(19)33-23)13-11-18(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,26,28)(H,29,30)(H,31,32)
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5.90E+3n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Protein-tyrosine phosphatase 1B.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118758
PNG
(5-(3-Amino-phenyl)-3-(oxalyl-amino)-thiophene-2-ca...)
Show SMILES Nc1cccc(c1)-c1cc(NC(=O)C(O)=O)c(s1)C(O)=O
Show InChI InChI=1S/C13H10N2O5S/c14-7-3-1-2-6(4-7)9-5-8(10(21-9)12(17)18)15-11(16)13(19)20/h1-5H,14H2,(H,15,16)(H,17,18)(H,19,20)
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6.10E+3n/an/an/an/an/an/a5.5n/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118763
PNG
(2-(Oxalyl-amino)-6,6-dioxo-4,5,6,7-tetrahydro-6lam...)
Show SMILES OC(=O)C(=O)Nc1sc2CS(=O)(=O)CCc2c1C(O)=O
Show InChI InChI=1S/C10H9NO7S2/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-20(17,18)3-5(4)19-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)
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6.10E+3n/an/an/an/an/an/a5.5n/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118750
PNG
(2-(Oxalyl-amino)-6-phenethyl-4,5,6,7-tetrahydro-th...)
Show SMILES OC(=O)C(=O)Nc1sc2CN(CCc3ccccc3)CCc2c1C(O)=O
Show InChI InChI=1S/C18H18N2O5S/c21-15(18(24)25)19-16-14(17(22)23)12-7-9-20(10-13(12)26-16)8-6-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,19,21)(H,22,23)(H,24,25)
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7.20E+3n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Protein-tyrosine phosphatase 1B.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118790
PNG
(2-(Oxalyl-amino)-6-(3-phenyl-propyl)-4,5,6,7-tetra...)
Show SMILES OC(=O)C(=O)Nc1sc2CN(CCCc3ccccc3)CCc2c1C(O)=O
Show InChI InChI=1S/C19H20N2O5S/c22-16(19(25)26)20-17-15(18(23)24)13-8-10-21(11-14(13)27-17)9-4-7-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,20,22)(H,23,24)(H,25,26)
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7.30E+3n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Protein-tyrosine phosphatase 1B.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118754
PNG
(6-(2-Biphenyl-4-yl-ethyl)-2-(oxalyl-amino)-4,5,6,7...)
Show SMILES OC(=O)C(=O)Nc1sc2CN(CCc3ccc(cc3)-c3ccccc3)CCc2c1C(O)=O
Show InChI InChI=1S/C24H22N2O5S/c27-21(24(30)31)25-22-20(23(28)29)18-11-13-26(14-19(18)32-22)12-10-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9H,10-14H2,(H,25,27)(H,28,29)(H,30,31)
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8.00E+3n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Protein-tyrosine phosphatase 1B.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118796
PNG
(6-(OXALYL-AMINO)-1H-INDOLE-5-CARBOXYLIC ACID | 6-(...)
Show SMILES OC(=O)C(=O)Nc1cc2[nH]ccc2cc1C(O)=O
Show InChI InChI=1S/C11H8N2O5/c14-9(11(17)18)13-8-4-7-5(1-2-12-7)3-6(8)10(15)16/h1-4,12H,(H,13,14)(H,15,16)(H,17,18)
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8.00E+3n/an/an/an/an/an/a5.5n/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118756
PNG
(3-(carboxyformamido)-5-(3,5-dimethoxyphenyl)thioph...)
Show SMILES COc1cc(OC)cc(c1)-c1cc(NC(=O)C(O)=O)c(s1)C(O)=O
Show InChI InChI=1S/C15H13NO7S/c1-22-8-3-7(4-9(5-8)23-2)11-6-10(12(24-11)14(18)19)16-13(17)15(20)21/h3-6H,1-2H3,(H,16,17)(H,18,19)(H,20,21)
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8.00E+3n/an/an/an/an/an/a5.5n/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118740
PNG
(3-(carboxyformamido)-5-(4-fluorophenyl)thiophene-2...)
Show SMILES OC(=O)C(=O)Nc1cc(sc1C(O)=O)-c1ccc(F)cc1
Show InChI InChI=1S/C13H8FNO5S/c14-7-3-1-6(2-4-7)9-5-8(10(21-9)12(17)18)15-11(16)13(19)20/h1-5H,(H,15,16)(H,17,18)(H,19,20)
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8.00E+3n/an/an/an/an/an/a5.5n/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118762
PNG
(2-(Oxalyl-amino)-4,5,6,7-tetrahydro-benzo[b]thioph...)
Show SMILES OC(=O)C(=O)Nc1sc2CCCCc2c1C(O)=O
Show InChI InChI=1S/C11H11NO5S/c13-8(11(16)17)12-9-7(10(14)15)5-3-1-2-4-6(5)18-9/h1-4H2,(H,12,13)(H,14,15)(H,16,17)
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8.10E+3n/an/an/an/an/an/a5.5n/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118787
PNG
(2-(Oxalyl-amino)-4,7-dihydro-5H-thieno[2,3-c]thiop...)
Show SMILES OC(=O)C(=O)Nc1sc2CSCCc2c1C(O)=O
Show InChI InChI=1S/C10H9NO5S2/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)
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8.30E+3n/an/an/an/an/an/a5.5n/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118786
PNG
(6-(3-Methoxy-benzyl)-2-(oxalyl-amino)-4,5,6,7-tetr...)
Show SMILES COc1cccc(CN2CCc3c(C2)sc(NC(=O)C(O)=O)c3C(O)=O)c1
Show InChI InChI=1S/C18H18N2O6S/c1-26-11-4-2-3-10(7-11)8-20-6-5-12-13(9-20)27-16(14(12)17(22)23)19-15(21)18(24)25/h2-4,7H,5-6,8-9H2,1H3,(H,19,21)(H,22,23)(H,24,25)
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8.30E+3n/an/an/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Protein-tyrosine phosphatase 1B.


J Med Chem 45: 4443-59 (2002)


Article DOI: 10.1021/jm0209026
BindingDB Entry DOI: 10.7270/Q2QJ7GM5
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50279768
PNG
((2-{2-Benzyloxy-4-[2-benzyloxy-4-(2-benzyloxy-5-ca...)
Show SMILES OCc1cc(OCc2ccccc2)c(Cc2cc(OCc3ccccc3)c(Cc3cc(OCc4ccccc4)c(Cc4cc(O)ccc4OCC(O)=O)cc3OCC(O)=O)cc2OCC(O)=O)cc1OCC(O)=O
Show InChI InChI=1S/C57H52O17/c58-28-45-27-52(70-31-38-14-8-3-9-15-38)44(26-53(45)74-35-57(66)67)20-43-23-49(69-30-37-12-6-2-7-13-37)41(25-51(43)73-34-56(64)65)19-42-22-48(68-29-36-10-4-1-5-11-36)40(24-50(42)72-33-55(62)63)18-39-21-46(59)16-17-47(39)71-32-54(60)61/h1-17,21-27,58-59H,18-20,28-35H2,(H,60,61)(H,62,63)(H,64,65)(H,66,67)
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8.30E+3n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase


J Med Chem 40: 3408-22 (1997)


Article DOI: 10.1021/jm970251r
BindingDB Entry DOI: 10.7270/Q26D5S4T
More data for this
Ligand-Target Pair
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