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Compile Data Set for Download or QSAR

Found 1297 hits with Last Name = 'sala' and Initial = 'm'   
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
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50413761
PNG
(CHEMBL390094)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C52H68N10O12S2/c1-28(2)42(51(73)74)61-49(71)40-27-75-76-52(3,4)43(62-44(66)34(54)25-41(64)65)50(72)59-38(22-29-12-6-5-7-13-29)46(68)58-39(24-31-26-55-35-15-9-8-14-33(31)35)48(70)56-36(16-10-11-21-53)45(67)57-37(47(69)60-40)23-30-17-19-32(63)20-18-30/h5-9,12-15,17-20,26,28,34,36-40,42-43,55,63H,10-11,16,21-25,27,53-54H2,1-4H3,(H,56,70)(H,57,67)(H,58,68)(H,59,72)(H,60,69)(H,61,71)(H,62,66)(H,64,65)(H,73,74)/t34-,36-,37-,38-,39-,40-,42-,43-/m0/s1
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 0.200n/an/an/an/an/an/an/an/a



University of Naples Federico II

Curated by ChEMBL


Assay Description
Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting

J Med Chem 52: 3927-40 (2009)


Article DOI: 10.1021/jm900148c
BindingDB Entry DOI: 10.7270/Q27W6DFT
More data for this
Ligand-Target Pair
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50413760
PNG
(CHEMBL426020)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C50H64N10O12S2/c1-27(2)42(50(71)72)60-49(70)40-26-74-73-25-39(58-43(64)33(52)23-41(62)63)48(69)56-36(20-28-10-4-3-5-11-28)45(66)57-38(22-30-24-53-34-13-7-6-12-32(30)34)47(68)54-35(14-8-9-19-51)44(65)55-37(46(67)59-40)21-29-15-17-31(61)18-16-29/h3-7,10-13,15-18,24,27,33,35-40,42,53,61H,8-9,14,19-23,25-26,51-52H2,1-2H3,(H,54,68)(H,55,65)(H,56,69)(H,57,66)(H,58,64)(H,59,67)(H,60,70)(H,62,63)(H,71,72)/t33-,35-,36-,37-,38-,39+,40-,42-/m0/s1
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 0.251n/an/an/an/an/an/an/an/a



University of Naples Federico II

Curated by ChEMBL


Assay Description
Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting

J Med Chem 52: 3927-40 (2009)


Article DOI: 10.1021/jm900148c
BindingDB Entry DOI: 10.7270/Q27W6DFT
More data for this
Ligand-Target Pair
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50413764
PNG
(CHEMBL504097)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C57H72N10O10S2/c1-33(2)47(56(76)77)66-54(74)46-32-78-79-57(3,4)48(67-49(69)40(59)27-34-15-7-5-8-16-34)55(75)64-44(28-35-17-9-6-10-18-35)51(71)63-45(30-37-31-60-41-20-12-11-19-39(37)41)53(73)61-42(21-13-14-26-58)50(70)62-43(52(72)65-46)29-36-22-24-38(68)25-23-36/h5-12,15-20,22-25,31,33,40,42-48,60,68H,13-14,21,26-30,32,58-59H2,1-4H3,(H,61,73)(H,62,70)(H,63,71)(H,64,75)(H,65,72)(H,66,74)(H,67,69)(H,76,77)/t40-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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 0.282n/an/an/an/an/an/an/an/a



University of Naples Federico II

Curated by ChEMBL


Assay Description
Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting

J Med Chem 52: 3927-40 (2009)


Article DOI: 10.1021/jm900148c
BindingDB Entry DOI: 10.7270/Q27W6DFT
More data for this
Ligand-Target Pair
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50378580
PNG
(CHEMBL437430)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O
Show InChI InChI=1S/C64H85N13O18S2/c1-33(2)52(64(94)95)75-61(91)48-32-97-96-31-47(73-59(89)46(29-51(82)83)72-62(92)49-17-11-25-77(49)63(93)53(34(3)78)76-54(84)40(66)22-23-50(80)81)60(90)70-43(26-35-12-5-4-6-13-35)56(86)71-45(28-37-30-67-41-15-8-7-14-39(37)41)58(88)68-42(16-9-10-24-65)55(85)69-44(57(87)74-48)27-36-18-20-38(79)21-19-36/h4-8,12-15,18-21,30,33-34,40,42-49,52-53,67,78-79H,9-11,16-17,22-29,31-32,65-66H2,1-3H3,(H,68,88)(H,69,85)(H,70,90)(H,71,86)(H,72,92)(H,73,89)(H,74,87)(H,75,91)(H,76,84)(H,80,81)(H,82,83)(H,94,95)/t34-,40+,42-,43-,44+,45+,46+,47-,48+,49-,52+,53+/m1/s1
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 0.794n/an/an/an/an/an/an/an/a



University of Naples Federico II

Curated by ChEMBL


Assay Description
Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting

J Med Chem 52: 3927-40 (2009)


Article DOI: 10.1021/jm900148c
BindingDB Entry DOI: 10.7270/Q27W6DFT
More data for this
Ligand-Target Pair
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50413762
PNG
(CHEMBL509604)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C51H68N10O10S2/c1-28(2)41(50(70)71)60-48(68)40-27-72-73-51(4,5)42(61-43(63)29(3)53)49(69)58-38(23-30-13-7-6-8-14-30)45(65)57-39(25-32-26-54-35-16-10-9-15-34(32)35)47(67)55-36(17-11-12-22-52)44(64)56-37(46(66)59-40)24-31-18-20-33(62)21-19-31/h6-10,13-16,18-21,26,28-29,36-42,54,62H,11-12,17,22-25,27,52-53H2,1-5H3,(H,55,67)(H,56,64)(H,57,65)(H,58,69)(H,59,66)(H,60,68)(H,61,63)(H,70,71)/t29-,36-,37-,38-,39-,40-,41-,42-/m0/s1
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 0.794n/an/an/an/an/an/an/an/a



University of Naples Federico II

Curated by ChEMBL


Assay Description
Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting

J Med Chem 52: 3927-40 (2009)


Article DOI: 10.1021/jm900148c
BindingDB Entry DOI: 10.7270/Q27W6DFT
More data for this
Ligand-Target Pair
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50413766
PNG
(CHEMBL510618)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C57H71ClN10O10S2/c1-32(2)47(56(77)78)67-54(75)46-31-79-80-57(3,4)48(68-49(70)40(60)26-34-17-21-37(58)22-18-34)55(76)65-44(27-33-12-6-5-7-13-33)51(72)64-45(29-36-30-61-41-15-9-8-14-39(36)41)53(74)62-42(16-10-11-25-59)50(71)63-43(52(73)66-46)28-35-19-23-38(69)24-20-35/h5-9,12-15,17-24,30,32,40,42-48,61,69H,10-11,16,25-29,31,59-60H2,1-4H3,(H,62,74)(H,63,71)(H,64,72)(H,65,76)(H,66,73)(H,67,75)(H,68,70)(H,77,78)/t40-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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 0.891n/an/an/an/an/an/an/an/a



University of Naples Federico II

Curated by ChEMBL


Assay Description
Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting

J Med Chem 52: 3927-40 (2009)


Article DOI: 10.1021/jm900148c
BindingDB Entry DOI: 10.7270/Q27W6DFT
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50555050
PNG
(CHEMBL4764575)
Show SMILES CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1Cc2ccc(OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)cc2 |r|
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 1n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50555052
PNG
(CHEMBL4751015)
Show SMILES CC(C)C[C@@H]1[C@H](CCCOc2ccc(C[C@H](NC1=O)C(O)=O)cc2)C(=O)NO |r|
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 1.10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50555051
PNG
(CHEMBL4739996)
Show SMILES CC(C)C[C@@H]1[C@H](CCCOc2ccc(C[C@H](NC1=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2)C(=O)NO |r|
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 1.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50432208
PNG
(CHEMBL2347110)
Show SMILES COc1cc2N(O)C(=O)[C@@H](N)Cc2cc1Cc1ccccc1 |r|
Show InChI InChI=1S/C17H18N2O3/c1-22-16-10-15-12(9-14(18)17(20)19(15)21)8-13(16)7-11-5-3-2-4-6-11/h2-6,8,10,14,21H,7,9,18H2,1H3/t14-/m0/s1
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 1.60n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human KAT2 using L-kynurenine as substrate after 15 to 20 hrs by UV-visible spectra analysis

Bioorg Med Chem Lett 23: 1961-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.039
BindingDB Entry DOI: 10.7270/Q2N87C48
More data for this
Ligand-Target Pair
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50413763
PNG
(CHEMBL448403)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C50H66N10O10S2/c1-27(2)40(49(69)70)59-47(67)39-26-71-72-50(4,5)41(60-42(62)28(3)52)48(68)57-37(22-29-12-7-6-8-13-29)44(64)56-38(24-31-25-53-34-15-10-9-14-33(31)34)46(66)54-35(16-11-21-51)43(63)55-36(45(65)58-39)23-30-17-19-32(61)20-18-30/h6-10,12-15,17-20,25,27-28,35-41,53,61H,11,16,21-24,26,51-52H2,1-5H3,(H,54,66)(H,55,63)(H,56,64)(H,57,68)(H,58,65)(H,59,67)(H,60,62)(H,69,70)/t28-,35-,36-,37-,38+,39-,40-,41-/m0/s1
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 1.66n/an/an/an/an/an/an/an/a



University of Naples Federico II

Curated by ChEMBL


Assay Description
Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting

J Med Chem 52: 3927-40 (2009)


Article DOI: 10.1021/jm900148c
BindingDB Entry DOI: 10.7270/Q27W6DFT
More data for this
Ligand-Target Pair
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50426340
PNG
(CHEMBL2321943)
Show SMILES COc1cc2N(O)C(=O)[C@@H](N)Cc2cc1Oc1ccccc1 |r|
Show InChI InChI=1S/C16H16N2O4/c1-21-14-9-13-10(7-12(17)16(19)18(13)20)8-15(14)22-11-5-3-2-4-6-11/h2-6,8-9,12,20H,7,17H2,1H3/t12-/m0/s1
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 1.70n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Irreversible inhibition of human KAT2 using L-kynurenine as substrate measured every 5 mins over 16 hrs by SpectraMax plate reader analysis

ACS Med Chem Lett 4: 37-40 (2013)


Article DOI: 10.1021/ml300237v
BindingDB Entry DOI: 10.7270/Q2KH0PNV
More data for this
Ligand-Target Pair
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM107730
PNG
(CHEMBL2347108 | US8933095, 14)
Show SMILES N[C@H]1Cc2cn(nc2N(O)C1=O)-c1ccccc1 |r|
Show InChI InChI=1S/C12H12N4O2/c13-10-6-8-7-15(9-4-2-1-3-5-9)14-11(8)16(18)12(10)17/h1-5,7,10,18H,6,13H2/t10-/m0/s1
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 1.90n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human KAT2 using L-kynurenine as substrate after 15 to 20 hrs by UV-visible spectra analysis

Bioorg Med Chem Lett 23: 1961-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.039
BindingDB Entry DOI: 10.7270/Q2N87C48
More data for this
Ligand-Target Pair
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50413777
PNG
(CHEMBL524855)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H]2Cc3ccccc3CN2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C58H72N10O10S2/c1-33(2)48(57(77)78)67-55(75)47-32-79-80-58(3,4)49(68-51(71)43-28-36-16-8-9-17-37(36)30-61-43)56(76)65-45(26-34-14-6-5-7-15-34)52(72)64-46(29-38-31-60-41-19-11-10-18-40(38)41)54(74)62-42(20-12-13-25-59)50(70)63-44(53(73)66-47)27-35-21-23-39(69)24-22-35/h5-11,14-19,21-24,31,33,42-49,60-61,69H,12-13,20,25-30,32,59H2,1-4H3,(H,62,74)(H,63,70)(H,64,72)(H,65,76)(H,66,73)(H,67,75)(H,68,71)(H,77,78)/t42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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 2.63n/an/an/an/an/an/an/an/a



University of Naples Federico II

Curated by ChEMBL


Assay Description
Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting

J Med Chem 52: 3927-40 (2009)


Article DOI: 10.1021/jm900148c
BindingDB Entry DOI: 10.7270/Q27W6DFT
More data for this
Ligand-Target Pair
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50413769
PNG
(CHEMBL507406)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2cccc3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C60H72N10O10S2/c1-34(2)50(59(79)80)69-57(77)49-33-81-82-60(3,4)51(70-52(72)43(62)30-38-18-12-17-37-16-8-9-19-41(37)38)58(78)67-47(28-35-14-6-5-7-15-35)54(74)66-48(31-39-32-63-44-21-11-10-20-42(39)44)56(76)64-45(22-13-27-61)53(73)65-46(55(75)68-49)29-36-23-25-40(71)26-24-36/h5-12,14-21,23-26,32,34,43,45-51,63,71H,13,22,27-31,33,61-62H2,1-4H3,(H,64,76)(H,65,73)(H,66,74)(H,67,78)(H,68,75)(H,69,77)(H,70,72)(H,79,80)/t43-,45-,46-,47-,48+,49-,50-,51-/m0/s1
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 3.89n/an/an/an/an/an/an/an/a



University of Naples Federico II

Curated by ChEMBL


Assay Description
Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting

J Med Chem 52: 3927-40 (2009)


Article DOI: 10.1021/jm900148c
BindingDB Entry DOI: 10.7270/Q27W6DFT
More data for this
Ligand-Target Pair
D(1B) dopamine receptor


(Homo sapiens (Human))		BDBM50465935
PNG
(CHEMBL4277264)
Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12 |(29.98,-5.28,;29.99,-6.82,;28.67,-7.59,;28.68,-9.13,;27.35,-9.9,;27.36,-11.44,;28.69,-12.2,;28.7,-13.75,;27.36,-14.52,;26.03,-13.75,;24.57,-14.23,;23.66,-13,;24.55,-11.74,;26.02,-12.21,;30.02,-9.9,;31.35,-9.12,;31.34,-7.58,;32.66,-6.8,;34,-7.57,;34.01,-9.11,;35.33,-6.79,;35.32,-5.25,;33.97,-4.49,;33.64,-2.99,;32.12,-2.84,;31.5,-4.24,;32.64,-5.27,)|
Show InChI InChI=1S/C21H16N4O2/c1-13-11-15(27-21-17-6-10-26-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-25(19)20/h3-12H,1-2H3
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 4.80n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at dopamine D5 receptor (unknown origin)

J Med Chem 61: 11384-11397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01622
BindingDB Entry DOI: 10.7270/Q20G3NT6
More data for this
Ligand-Target Pair
Acidic mammalian chitinase


(Homo sapiens (Human))		BDBM50554340
PNG
(CHEMBL4788866)
Show SMILES C[C@H]1CN([C@@H](Cc2ccc(Cl)cc2)CO1)C1CCN(CC1)c1nc(N)n[nH]1 |r|
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 4.80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full-length C-terminal his-tagged human AMCase expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylu...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01179
BindingDB Entry DOI: 10.7270/Q2B85CS7
More data for this
Ligand-Target Pair
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50411333
PNG
(URANTIDE)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C51H66N10O12S2/c1-27(2)41(50(72)73)60-48(70)39-26-74-75-51(3,4)42(61-43(65)33(53)24-40(63)64)49(71)58-37(21-28-11-6-5-7-12-28)45(67)57-38(23-30-25-54-34-14-9-8-13-32(30)34)47(69)55-35(15-10-20-52)44(66)56-36(46(68)59-39)22-29-16-18-31(62)19-17-29/h5-9,11-14,16-19,25,27,33,35-39,41-42,54,62H,10,15,20-24,26,52-53H2,1-4H3,(H,55,69)(H,56,66)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,61,65)(H,63,64)(H,72,73)/t33-,35-,36-,37-,38+,39-,41-,42-/m0/s1
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 5.01n/an/an/an/an/an/an/an/a



University of Naples Federico II

Curated by ChEMBL


Assay Description
Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting

J Med Chem 52: 3927-40 (2009)


Article DOI: 10.1021/jm900148c
BindingDB Entry DOI: 10.7270/Q27W6DFT
More data for this
Ligand-Target Pair
Acidic mammalian chitinase


(Mus musculus)		BDBM50554340
PNG
(CHEMBL4788866)
Show SMILES C[C@H]1CN([C@@H](Cc2ccc(Cl)cc2)CO1)C1CCN(CC1)c1nc(N)n[nH]1 |r|
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 5.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full-length C-terminal his-tagged mouse AMCase expressed in expressed in CHO-K1 cells assessed as reduction in chitinolytic activity us...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01179
BindingDB Entry DOI: 10.7270/Q2B85CS7
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))		BDBM50555050
PNG
(CHEMBL4764575)
Show SMILES CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1Cc2ccc(OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)cc2 |r|
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 5.80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50413770
PNG
(CHEMBL452403)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C61H74N10O10S2/c1-35(2)51(60(80)81)70-58(78)50-34-82-83-61(3,4)52(71-53(73)44(63)29-38-21-24-39-16-8-9-17-40(39)28-38)59(79)68-48(30-36-14-6-5-7-15-36)55(75)67-49(32-41-33-64-45-19-11-10-18-43(41)45)57(77)65-46(20-12-13-27-62)54(74)66-47(56(76)69-50)31-37-22-25-42(72)26-23-37/h5-11,14-19,21-26,28,33,35,44,46-52,64,72H,12-13,20,27,29-32,34,62-63H2,1-4H3,(H,65,77)(H,66,74)(H,67,75)(H,68,79)(H,69,76)(H,70,78)(H,71,73)(H,80,81)/t44-,46-,47-,48-,49-,50-,51-,52-/m0/s1
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 6.46n/an/an/an/an/an/an/an/a



University of Naples Federico II

Curated by ChEMBL


Assay Description
Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting

J Med Chem 52: 3927-40 (2009)


Article DOI: 10.1021/jm900148c
BindingDB Entry DOI: 10.7270/Q27W6DFT
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))		BDBM50465945
PNG
(CHEMBL4279267)
Show SMILES Cc1ccc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C |(71.15,-35.83,;71.14,-34.29,;72.47,-33.52,;72.46,-31.97,;71.11,-31.22,;70.79,-29.72,;69.26,-29.56,;68.64,-30.97,;69.79,-31.99,;69.81,-33.53,;68.49,-34.3,;68.49,-35.85,;67.16,-36.62,;65.83,-35.85,;64.5,-36.63,;64.5,-38.17,;65.83,-38.93,;65.84,-40.47,;64.51,-41.24,;63.17,-40.47,;61.71,-40.95,;60.8,-39.72,;61.7,-38.47,;63.17,-38.94,;65.82,-34.31,;67.14,-33.54,;67.13,-32,)|
Show InChI InChI=1S/C22H17N3O2/c1-14-3-6-20-23-10-11-25(20)21(14)17-5-4-16(13-15(17)2)27-22-18-8-12-26-19(18)7-9-24-22/h3-13H,1-2H3
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 6.80n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting

J Med Chem 61: 11384-11397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01622
BindingDB Entry DOI: 10.7270/Q20G3NT6
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))		BDBM50197827
PNG
(CHEMBL3894507)
Show SMILES CN(C)c1cccc(c1)-c1cccc(n1)C(=O)c1ccc(F)c(O)c1
Show InChI InChI=1S/C20H17FN2O2/c1-23(2)15-6-3-5-13(11-15)17-7-4-8-18(22-17)20(25)14-9-10-16(21)19(24)12-14/h3-12,24H,1-2H3
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 7n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human human HSD17B14 expressed in Escherichia coli BL21 (DE3) pLysS using E2 substrate and NAD+ incubated for 2 ...

J Med Chem 59: 10719-10737 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01436
BindingDB Entry DOI: 10.7270/Q2KH0Q9S
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))		BDBM50197835
PNG
(CHEMBL3965905)
Show SMILES Oc1cccc(c1)-c1cccc(n1)C(=O)c1ccc(F)c(O)c1
Show InChI InChI=1S/C18H12FNO3/c19-14-8-7-12(10-17(14)22)18(23)16-6-2-5-15(20-16)11-3-1-4-13(21)9-11/h1-10,21-22H
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 7n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human human HSD17B14 expressed in Escherichia coli BL21 (DE3) pLysS using E2 substrate and NAD+ incubated for 2 ...

J Med Chem 59: 10719-10737 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01436
BindingDB Entry DOI: 10.7270/Q2KH0Q9S
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))		BDBM50189884
PNG
(CHEMBL3827618)
Show SMILES Oc1ccc(cc1O)-c1cccc(n1)C(=O)c1ccc(F)c(O)c1
Show InChI InChI=1S/C18H12FNO4/c19-12-6-4-11(9-16(12)22)18(24)14-3-1-2-13(20-14)10-5-7-15(21)17(23)8-10/h1-9,21-23H
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 7n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human human HSD17B14 expressed in Escherichia coli BL21 (DE3) pLysS using E2 substrate and NAD+ incubated for 2 ...

J Med Chem 59: 10719-10737 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01436
BindingDB Entry DOI: 10.7270/Q2KH0Q9S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50426341
PNG
(CHEMBL2321944)
Show SMILES N[C@H]1Cc2cc(Oc3ccccc3)ccc2N(O)C1=O |r|
Show InChI InChI=1S/C15H14N2O3/c16-13-9-10-8-12(20-11-4-2-1-3-5-11)6-7-14(10)17(19)15(13)18/h1-8,13,19H,9,16H2/t13-/m0/s1
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 7.10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Irreversible inhibition of human KAT2 using L-kynurenine as substrate measured every 5 mins over 16 hrs by SpectraMax plate reader analysis

ACS Med Chem Lett 4: 37-40 (2013)


Article DOI: 10.1021/ml300237v
BindingDB Entry DOI: 10.7270/Q2KH0PNV
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50555048
PNG
(CHEMBL4793938)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)NCCNC(=O)c1ccc(NN)nc1 |r|
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 7.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50386310
PNG
(CHEMBL2049092)
Show SMILES COc1ccc2C[C@H](N)C(=O)N(O)c2c1 |r|
Show InChI InChI=1S/C10H12N2O3/c1-15-7-3-2-6-4-8(11)10(13)12(14)9(6)5-7/h2-3,5,8,14H,4,11H2,1H3/t8-/m0/s1
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 7.70n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Irreversible inhibition of human KAT2 using L-kynurenine as substrate measured every 5 mins over 16 hrs by SpectraMax plate reader analysis

ACS Med Chem Lett 4: 37-40 (2013)


Article DOI: 10.1021/ml300237v
BindingDB Entry DOI: 10.7270/Q2KH0PNV
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))		BDBM50465944
PNG
(CHEMBL4286177)
Show SMILES Cc1ccc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1
Show InChI InChI=1S/C21H15N3O2/c1-14-2-7-19-22-11-12-24(19)20(14)15-3-5-16(6-4-15)26-21-17-9-13-25-18(17)8-10-23-21/h2-13H,1H3
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 8.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting

J Med Chem 61: 11384-11397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01622
BindingDB Entry DOI: 10.7270/Q20G3NT6
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))		BDBM50465935
PNG
(CHEMBL4277264)
Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12 |(29.98,-5.28,;29.99,-6.82,;28.67,-7.59,;28.68,-9.13,;27.35,-9.9,;27.36,-11.44,;28.69,-12.2,;28.7,-13.75,;27.36,-14.52,;26.03,-13.75,;24.57,-14.23,;23.66,-13,;24.55,-11.74,;26.02,-12.21,;30.02,-9.9,;31.35,-9.12,;31.34,-7.58,;32.66,-6.8,;34,-7.57,;34.01,-9.11,;35.33,-6.79,;35.32,-5.25,;33.97,-4.49,;33.64,-2.99,;32.12,-2.84,;31.5,-4.24,;32.64,-5.27,)|
Show InChI InChI=1S/C21H16N4O2/c1-13-11-15(27-21-17-6-10-26-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-25(19)20/h3-12H,1-2H3
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 8.90n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting

J Med Chem 61: 11384-11397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01622
BindingDB Entry DOI: 10.7270/Q20G3NT6
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50555047
PNG
(CHEMBL4794902)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc(OCCNC(=O)c2ccc(NN)nc2)cc1)C(O)=O |r|
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 8.90n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))		BDBM50465935
PNG
(CHEMBL4277264)
Show SMILES Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12 |(29.98,-5.28,;29.99,-6.82,;28.67,-7.59,;28.68,-9.13,;27.35,-9.9,;27.36,-11.44,;28.69,-12.2,;28.7,-13.75,;27.36,-14.52,;26.03,-13.75,;24.57,-14.23,;23.66,-13,;24.55,-11.74,;26.02,-12.21,;30.02,-9.9,;31.35,-9.12,;31.34,-7.58,;32.66,-6.8,;34,-7.57,;34.01,-9.11,;35.33,-6.79,;35.32,-5.25,;33.97,-4.49,;33.64,-2.99,;32.12,-2.84,;31.5,-4.24,;32.64,-5.27,)|
Show InChI InChI=1S/C21H16N4O2/c1-13-11-15(27-21-17-6-10-26-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-25(19)20/h3-12H,1-2H3
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 8.90n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in LTK cell membranes after 30 mins by liquid scintillation counting

J Med Chem 61: 11384-11397 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01622
BindingDB Entry DOI: 10.7270/Q20G3NT6
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))		BDBM50197841
PNG
(CHEMBL3932068)
Show SMILES Cc1cc(ccc1O)-c1ccc(nc1-c1ccc(O)c(C)c1)C(=O)c1ccc(F)c(O)c1
Show InChI InChI=1S/C26H20FNO4/c1-14-11-16(4-9-22(14)29)19-6-8-21(26(32)18-3-7-20(27)24(31)13-18)28-25(19)17-5-10-23(30)15(2)12-17/h3-13,29-31H,1-2H3
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 9n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human human HSD17B14 expressed in Escherichia coli BL21 (DE3) pLysS using E2 substrate and NAD+ incubated for 2 ...

J Med Chem 59: 10719-10737 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01436
BindingDB Entry DOI: 10.7270/Q2KH0Q9S
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))		BDBM50197843
PNG
(CHEMBL3941236)
Show SMILES Oc1cccc(c1F)-c1cccc(n1)C(=O)c1ccc(F)c(O)c1F
Show InChI InChI=1S/C18H10F3NO3/c19-11-8-7-10(16(21)18(11)25)17(24)13-5-2-4-12(22-13)9-3-1-6-14(23)15(9)20/h1-8,23,25H
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 9n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human human HSD17B14 expressed in Escherichia coli BL21 (DE3) pLysS using E2 substrate and NAD+ incubated for 2 ...

J Med Chem 59: 10719-10737 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01436
BindingDB Entry DOI: 10.7270/Q2KH0Q9S
More data for this
Ligand-Target Pair
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50413775
PNG
(CHEMBL501794)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C54H75N11O10S2/c1-31(2)44(53(74)75)64-51(72)43-30-76-77-54(3,4)45(65-46(67)37(57)17-10-12-24-55)52(73)62-41(26-32-14-6-5-7-15-32)48(69)61-42(28-34-29-58-38-18-9-8-16-36(34)38)50(71)59-39(19-11-13-25-56)47(68)60-40(49(70)63-43)27-33-20-22-35(66)23-21-33/h5-9,14-16,18,20-23,29,31,37,39-45,58,66H,10-13,17,19,24-28,30,55-57H2,1-4H3,(H,59,71)(H,60,68)(H,61,69)(H,62,73)(H,63,70)(H,64,72)(H,65,67)(H,74,75)/t37-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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 9.33n/an/an/an/an/an/an/an/a



University of Naples Federico II

Curated by ChEMBL


Assay Description
Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting

J Med Chem 52: 3927-40 (2009)


Article DOI: 10.1021/jm900148c
BindingDB Entry DOI: 10.7270/Q27W6DFT
More data for this
Ligand-Target Pair
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50413774
PNG
(CHEMBL509009)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H]2Cc3ccccc3CN2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C57H70N10O10S2/c1-32(2)47(56(76)77)66-54(74)46-31-78-79-57(3,4)48(67-50(70)42-27-35-15-8-9-16-36(35)29-60-42)55(75)64-44(25-33-13-6-5-7-14-33)51(71)63-45(28-37-30-59-40-18-11-10-17-39(37)40)53(73)61-41(19-12-24-58)49(69)62-43(52(72)65-46)26-34-20-22-38(68)23-21-34/h5-11,13-18,20-23,30,32,41-48,59-60,68H,12,19,24-29,31,58H2,1-4H3,(H,61,73)(H,62,69)(H,63,71)(H,64,75)(H,65,72)(H,66,74)(H,67,70)(H,76,77)/t41-,42-,43-,44-,45+,46-,47-,48-/m0/s1
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 9.33n/an/an/an/an/an/an/an/a



University of Naples Federico II

Curated by ChEMBL


Assay Description
Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting

J Med Chem 52: 3927-40 (2009)


Article DOI: 10.1021/jm900148c
BindingDB Entry DOI: 10.7270/Q27W6DFT
More data for this
Ligand-Target Pair
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50413767
PNG
(CHEMBL504723)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C56H69ClN10O10S2/c1-31(2)46(55(76)77)66-53(74)45-30-78-79-56(3,4)47(67-48(69)39(59)25-33-16-20-36(57)21-17-33)54(75)64-43(26-32-11-6-5-7-12-32)50(71)63-44(28-35-29-60-40-14-9-8-13-38(35)40)52(73)61-41(15-10-24-58)49(70)62-42(51(72)65-45)27-34-18-22-37(68)23-19-34/h5-9,11-14,16-23,29,31,39,41-47,60,68H,10,15,24-28,30,58-59H2,1-4H3,(H,61,73)(H,62,70)(H,63,71)(H,64,75)(H,65,72)(H,66,74)(H,67,69)(H,76,77)/t39-,41-,42-,43-,44+,45-,46-,47-/m0/s1
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 9.55n/an/an/an/an/an/an/an/a



University of Naples Federico II

Curated by ChEMBL


Assay Description
Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting

J Med Chem 52: 3927-40 (2009)


Article DOI: 10.1021/jm900148c
BindingDB Entry DOI: 10.7270/Q27W6DFT
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))		BDBM50197832
PNG
(CHEMBL3913249)
Show SMILES Oc1cccc(c1F)-c1cccc(n1)C(=O)c1ccc(F)c(O)c1O
Show InChI InChI=1S/C18H11F2NO4/c19-11-8-7-10(17(24)18(11)25)16(23)13-5-2-4-12(21-13)9-3-1-6-14(22)15(9)20/h1-8,22,24-25H
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 11n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human human HSD17B14 expressed in Escherichia coli BL21 (DE3) pLysS using E2 substrate and NAD+ incubated for 2 ...

J Med Chem 59: 10719-10737 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01436
BindingDB Entry DOI: 10.7270/Q2KH0Q9S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50413771
PNG
(CHEMBL509042)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C60H72N10O10S2/c1-34(2)50(59(79)80)69-57(77)49-33-81-82-60(3,4)51(70-52(72)43(62)28-37-20-23-38-15-8-9-16-39(38)27-37)58(78)67-47(29-35-13-6-5-7-14-35)54(74)66-48(31-40-32-63-44-18-11-10-17-42(40)44)56(76)64-45(19-12-26-61)53(73)65-46(55(75)68-49)30-36-21-24-41(71)25-22-36/h5-11,13-18,20-25,27,32,34,43,45-51,63,71H,12,19,26,28-31,33,61-62H2,1-4H3,(H,64,76)(H,65,73)(H,66,74)(H,67,78)(H,68,75)(H,69,77)(H,70,72)(H,79,80)/t43-,45-,46-,47-,48+,49-,50-,51-/m0/s1
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 11.8n/an/an/an/an/an/an/an/a



University of Naples Federico II

Curated by ChEMBL


Assay Description
Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting

J Med Chem 52: 3927-40 (2009)


Article DOI: 10.1021/jm900148c
BindingDB Entry DOI: 10.7270/Q27W6DFT
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))		BDBM50555049
PNG
(CHEMBL4747528)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
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 12n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM107747
PNG
(CHEMBL2347115 | US8933095, 4)
Show SMILES N[C@H]1Cc2c(cnn2Cc2ccccc2)N(O)C1=O |r|
Show InChI InChI=1S/C13H14N4O2/c14-10-6-11-12(17(19)13(10)18)7-15-16(11)8-9-4-2-1-3-5-9/h1-5,7,10,19H,6,8,14H2/t10-/m0/s1
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 12n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human KAT2 using L-kynurenine as substrate after 15 to 20 hrs by UV-visible spectra analysis

Bioorg Med Chem Lett 23: 1961-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.039
BindingDB Entry DOI: 10.7270/Q2N87C48
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))		BDBM50197831
PNG
(CHEMBL3949996)
Show SMILES Oc1cc(ccc1F)C(=O)c1cccc(n1)-c1cccc(O)c1F
Show InChI InChI=1S/C18H11F2NO3/c19-12-8-7-10(9-16(12)23)18(24)14-5-2-4-13(21-14)11-3-1-6-15(22)17(11)20/h1-9,22-23H
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 13n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human human HSD17B14 expressed in Escherichia coli BL21 (DE3) pLysS using E2 substrate and NAD+ incubated for 2 ...

J Med Chem 59: 10719-10737 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01436
BindingDB Entry DOI: 10.7270/Q2KH0Q9S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50413772
PNG
(CHEMBL508811)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(cc2)[N+]([O-])=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C57H71N11O12S2/c1-32(2)47(56(77)78)66-54(75)46-31-81-82-57(3,4)48(67-49(70)40(59)26-34-17-21-37(22-18-34)68(79)80)55(76)64-44(27-33-12-6-5-7-13-33)51(72)63-45(29-36-30-60-41-15-9-8-14-39(36)41)53(74)61-42(16-10-11-25-58)50(71)62-43(52(73)65-46)28-35-19-23-38(69)24-20-35/h5-9,12-15,17-24,30,32,40,42-48,60,69H,10-11,16,25-29,31,58-59H2,1-4H3,(H,61,74)(H,62,71)(H,63,72)(H,64,76)(H,65,73)(H,66,75)(H,67,70)(H,77,78)/t40-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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 13.5n/an/an/an/an/an/an/an/a



University of Naples Federico II

Curated by ChEMBL


Assay Description
Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting

J Med Chem 52: 3927-40 (2009)


Article DOI: 10.1021/jm900148c
BindingDB Entry DOI: 10.7270/Q27W6DFT
More data for this
Ligand-Target Pair
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50386292
PNG
(CHEMBL2047851)
Show SMILES N[C@H]1Cc2ccccc2N(O)C1=O |r|
Show InChI InChI=1S/C9H10N2O2/c10-7-5-6-3-1-2-4-8(6)11(13)9(7)12/h1-4,7,13H,5,10H2/t7-/m0/s1
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 14n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human KAT2 using L-kynurenine as substrate after 15 to 20 hrs by UV-visible spectra analysis

Bioorg Med Chem Lett 23: 1961-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.039
BindingDB Entry DOI: 10.7270/Q2N87C48
More data for this
Ligand-Target Pair
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial


(Homo sapiens (Human))		BDBM50386292
PNG
(CHEMBL2047851)
Show SMILES N[C@H]1Cc2ccccc2N(O)C1=O |r|
Show InChI InChI=1S/C9H10N2O2/c10-7-5-6-3-1-2-4-8(6)11(13)9(7)12/h1-4,7,13H,5,10H2/t7-/m0/s1
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 14n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Irreversible inhibition of human KAT2 using L-kynurenine as substrate measured every 5 mins over 16 hrs by SpectraMax plate reader analysis

ACS Med Chem Lett 4: 37-40 (2013)


Article DOI: 10.1021/ml300237v
BindingDB Entry DOI: 10.7270/Q2KH0PNV
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))		BDBM50197865
PNG
(CHEMBL3938843)
Show SMILES Cc1cc(ccc1O)-c1nc(ccc1-c1cccc(O)c1F)C(=O)c1ccc(F)c(O)c1
Show InChI InChI=1S/C25H17F2NO4/c1-13-11-14(6-10-20(13)29)24-17(16-3-2-4-21(30)23(16)27)7-9-19(28-24)25(32)15-5-8-18(26)22(31)12-15/h2-12,29-31H,1H3
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 15n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human human HSD17B14 expressed in Escherichia coli BL21 (DE3) pLysS using E2 substrate and NAD+ incubated for 2 ...

J Med Chem 59: 10719-10737 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01436
BindingDB Entry DOI: 10.7270/Q2KH0Q9S
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50555050
PNG
(CHEMBL4764575)
Show SMILES CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1Cc2ccc(OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)cc2 |r|
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 15n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Matrilysin


(Homo sapiens (Human))		BDBM50555051
PNG
(CHEMBL4739996)
Show SMILES CC(C)C[C@@H]1[C@H](CCCOc2ccc(C[C@H](NC1=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2)C(=O)NO |r|
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 15n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant MMP7 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01514
BindingDB Entry DOI: 10.7270/Q2PC361P
More data for this
Ligand-Target Pair
Urotensin-2 receptor


(Homo sapiens (Human))		BDBM50413773
PNG
(CHEMBL500949)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(cc2)[N+]([O-])=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O |r|
Show InChI InChI=1S/C56H69N11O12S2/c1-31(2)46(55(76)77)65-53(74)45-30-80-81-56(3,4)47(66-48(69)39(58)25-33-16-20-36(21-17-33)67(78)79)54(75)63-43(26-32-11-6-5-7-12-32)50(71)62-44(28-35-29-59-40-14-9-8-13-38(35)40)52(73)60-41(15-10-24-57)49(70)61-42(51(72)64-45)27-34-18-22-37(68)23-19-34/h5-9,11-14,16-23,29,31,39,41-47,59,68H,10,15,24-28,30,57-58H2,1-4H3,(H,60,73)(H,61,70)(H,62,71)(H,63,75)(H,64,72)(H,65,74)(H,66,69)(H,76,77)/t39-,41-,42-,43-,44+,45-,46-,47-/m0/s1
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KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 15.8n/an/an/an/an/an/an/an/a



University of Naples Federico II

Curated by ChEMBL


Assay Description
Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting

J Med Chem 52: 3927-40 (2009)


Article DOI: 10.1021/jm900148c
BindingDB Entry DOI: 10.7270/Q27W6DFT
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))		BDBM50197837
PNG
(CHEMBL3911402)
Show SMILES Oc1ccc(cc1F)-c1ccc(nc1)C(=O)c1ccc(F)c(O)c1
Show InChI InChI=1S/C18H11F2NO3/c19-13-4-1-11(8-17(13)23)18(24)15-5-2-12(9-21-15)10-3-6-16(22)14(20)7-10/h1-9,22-23H
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 17n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His-tagged human human HSD17B14 expressed in Escherichia coli BL21 (DE3) pLysS using E2 substrate and NAD+ incubated for 2 ...

J Med Chem 59: 10719-10737 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01436
BindingDB Entry DOI: 10.7270/Q2KH0Q9S
More data for this
Ligand-Target Pair
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