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Compile Data Set for Download or QSAR

Found 229 hits with Last Name = 'albert' and Initial = 'e'   
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
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM21653
PNG
((2S)-2-[(2R)-2-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@H]1CCc2ccccc12
Show InChI InChI=1S/C23H24N2O3S/c26-22(19(13-29)18-10-9-14-5-1-2-6-16(14)18)25-21(23(27)28)11-15-12-24-20-8-4-3-7-17(15)20/h1-8,12,18-19,21,24,29H,9-11,13H2,(H,25,26)(H,27,28)/t18-,19+,21-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Neutral endopeptidase.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Urotensin II receptor


(HUMAN)
BDBM50002726
PNG
(CHEMBL2371933)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H]2CCC(=O)N2)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/C51H64N10O11S2/c1-28(2)43(51(71)72)61-50(70)41-27-74-73-26-40(59-45(65)36-19-20-42(63)54-36)49(69)57-37(22-29-10-4-3-5-11-29)46(66)58-39(24-31-25-53-34-13-7-6-12-33(31)34)48(68)55-35(14-8-9-21-52)44(64)56-38(47(67)60-41)23-30-15-17-32(62)18-16-30/h3-7,10-13,15-18,25,28,35-41,43,53,62H,8-9,14,19-24,26-27,52H2,1-2H3,(H,54,63)(H,55,68)(H,56,64)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)/t35-,36-,37-,38-,39-,40-,41-,43-/m0/s1
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0.910n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells


J Med Chem 49: 7234-8 (2006)

Checked by Author
Article DOI: 10.1021/jm0602110
BindingDB Entry DOI: 10.7270/Q29G5P1V
More data for this
Ligand-Target Pair
Urotensin II receptor


(HUMAN)
BDBM50002718
PNG
(CHEMBL385281)
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](Cc2csc3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(O)=O
Show InChI InChI=1S/C52H64N10O11S3/c1-28(2)44(52(72)73)62-51(71)41-27-76-75-26-40(60-45(65)34(54)23-43(63)64)50(70)59-39(22-31-25-74-42-18-9-7-15-33(31)42)49(69)58-38(21-30-24-55-35-16-8-6-14-32(30)35)48(68)56-36(17-10-11-19-53)46(66)57-37(47(67)61-41)20-29-12-4-3-5-13-29/h3-9,12-16,18,24-25,28,34,36-41,44,55H,10-11,17,19-23,26-27,53-54H2,1-2H3,(H,56,68)(H,57,66)(H,58,69)(H,59,70)(H,60,65)(H,61,67)(H,62,71)(H,63,64)(H,72,73)/t34-,36-,37-,38-,39-,40-,41-,44-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells


J Med Chem 49: 7234-8 (2006)

Checked by Author
Article DOI: 10.1021/jm0602110
BindingDB Entry DOI: 10.7270/Q29G5P1V
More data for this
Ligand-Target Pair
Urotensin II receptor


(HUMAN)
BDBM50320463
PNG
(CHEMBL218994 | D[CFWKYC]V | H-Asp-Cys-Phe-Trp-Lys-...)
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
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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1.20n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells


J Med Chem 49: 7234-8 (2006)

Checked by Author
Article DOI: 10.1021/jm0602110
BindingDB Entry DOI: 10.7270/Q29G5P1V
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50115846
PNG
((S)-3-(1H-Indol-3-yl)-2-[(R)-3-mercapto-2-((R)-5-m...)
Show SMILES COc1ccc2[C@H](CCc2c1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C24H26N2O4S/c1-30-16-7-9-17-14(10-16)6-8-19(17)20(13-31)23(27)26-22(24(28)29)11-15-12-25-21-5-3-2-4-18(15)21/h2-5,7,9-10,12,19-20,22,25,31H,6,8,11,13H2,1H3,(H,26,27)(H,28,29)/t19-,20+,22-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Neutral endopeptidase.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50156461
PNG
(3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(N)=O
Show InChI InChI=1S/C26H24FN5O3S/c27-21-4-3-15(14-28)10-20(21)16-5-7-32(8-6-16)26(34)19-12-17(23(29)33)11-18(13-19)25-30-24(31-35-25)22-2-1-9-36-22/h1-4,9-13,16H,5-8,14,28H2,(H2,29,33)
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1.30n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human mast cell tryptase beta


Bioorg Med Chem Lett 14: 6053-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.065
BindingDB Entry DOI: 10.7270/Q2KH0MST
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50156460
PNG
(3-[4-(3-Aminomethyl-phenyl)-piperidine-1-carbonyl]...)
Show SMILES NCc1cccc(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(N)=O
Show InChI InChI=1S/C26H25N5O3S/c27-15-16-3-1-4-18(11-16)17-6-8-31(9-7-17)26(33)21-13-19(23(28)32)12-20(14-21)25-29-24(30-34-25)22-5-2-10-35-22/h1-5,10-14,17H,6-9,15,27H2,(H2,28,32)
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1.5n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human mast cell tryptase beta


Bioorg Med Chem Lett 14: 6053-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.065
BindingDB Entry DOI: 10.7270/Q2KH0MST
More data for this
Ligand-Target Pair
Urotensin II receptor


(HUMAN)
BDBM50002725
PNG
(CHEMBL374468)
Show SMILES CN[C@@H](CC(O)=O)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](C(C)C)C(O)=O
Show InChI InChI=1S/C51H66N10O12S2/c1-28(2)43(51(72)73)61-50(71)41-27-75-74-26-40(59-45(66)36(53-3)24-42(63)64)49(70)57-37(21-29-11-5-4-6-12-29)46(67)58-39(23-31-25-54-34-14-8-7-13-33(31)34)48(69)55-35(15-9-10-20-52)44(65)56-38(47(68)60-41)22-30-16-18-32(62)19-17-30/h4-8,11-14,16-19,25,28,35-41,43,53-54,62H,9-10,15,20-24,26-27,52H2,1-3H3,(H,55,69)(H,56,65)(H,57,70)(H,58,67)(H,59,66)(H,60,68)(H,61,71)(H,63,64)(H,72,73)/t35-,36-,37-,38-,39-,40-,41-,43-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells


J Med Chem 49: 7234-8 (2006)

Checked by Author
Article DOI: 10.1021/jm0602110
BindingDB Entry DOI: 10.7270/Q29G5P1V
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50115843
PNG
((2S)-2-[(2R)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@H]1CCc2cc(Br)ccc12
Show InChI InChI=1S/C23H23BrN2O3S/c24-15-6-8-16-13(9-15)5-7-18(16)19(12-30)22(27)26-21(23(28)29)10-14-11-25-20-4-2-1-3-17(14)20/h1-4,6,8-9,11,18-19,21,25,30H,5,7,10,12H2,(H,26,27)(H,28,29)/t18-,19+,21-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Neutral endopeptidase.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50115842
PNG
(2-(2-Indan-1-yl-3-mercapto-propionylamino)-3-(1H-i...)
Show SMILES OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)C1CCc2ccccc12
Show InChI InChI=1S/C23H24N2O3S/c26-22(19(13-29)18-10-9-14-5-1-2-6-16(14)18)25-21(23(27)28)11-15-12-24-20-8-4-3-7-17(15)20/h1-8,12,18-19,21,24,29H,9-11,13H2,(H,25,26)(H,27,28)
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1.80n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Neutral endopeptidase.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Imidazoline receptor 1 (I1R)


(Homo sapiens (Human))
BDBM50127591
PNG
(2-(4,5-Dihydro-1H-imidazol-2-yl)-4,6-dimethyl-3,4-...)
Show SMILES CN1CC(Oc2ccc(C)cc12)C1=NCCN1
Show InChI InChI=1S/C13H17N3O/c1-9-3-4-11-10(7-9)16(2)8-12(17-11)13-14-5-6-15-13/h3-4,7,12H,5-6,8H2,1-2H3,(H,14,15)
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2n/an/an/an/an/an/an/an/a



Université d'Orléans

Curated by ChEMBL


Assay Description
In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation


J Med Chem 46: 1962-79 (2003)


Article DOI: 10.1021/jm021050c
BindingDB Entry DOI: 10.7270/Q22806Z1
More data for this
Ligand-Target Pair
Urotensin II receptor


(HUMAN)
BDBM50002728
PNG
(CHEMBL218825)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)C(C)(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
Show InChI InChI=1S/C50H66N10O10S2/c1-28(2)41(48(68)69)60-47(67)39-26-71-72-27-40(59-49(70)50(3,4)52)46(66)56-36(22-29-12-6-5-7-13-29)43(63)57-38(24-31-25-53-34-15-9-8-14-33(31)34)45(65)54-35(16-10-11-21-51)42(62)55-37(44(64)58-39)23-30-17-19-32(61)20-18-30/h5-9,12-15,17-20,25,28,35-41,53,61H,10-11,16,21-24,26-27,51-52H2,1-4H3,(H,54,65)(H,55,62)(H,56,66)(H,57,63)(H,58,64)(H,59,70)(H,60,67)(H,68,69)/t35-,36-,37-,38-,39-,40-,41-/m0/s1
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2.20n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells


J Med Chem 49: 7234-8 (2006)

Checked by Author
Article DOI: 10.1021/jm0602110
BindingDB Entry DOI: 10.7270/Q29G5P1V
More data for this
Ligand-Target Pair
Urotensin II receptor


(HUMAN)
BDBM50002723
PNG
(CHEMBL265166)
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)c(c2)[N+]([O-])=O)C(=O)N1)C(O)=O
Show InChI InChI=1S/C50H63N11O14S2/c1-26(2)42(50(72)73)60-49(71)38-25-77-76-24-37(58-43(65)31(52)22-41(63)64)48(70)56-34(18-27-10-4-3-5-11-27)45(67)57-36(21-29-23-53-32-13-7-6-12-30(29)32)47(69)54-33(14-8-9-17-51)44(66)55-35(46(68)59-38)19-28-15-16-40(62)39(20-28)61(74)75/h3-7,10-13,15-16,20,23,26,31,33-38,42,53,62H,8-9,14,17-19,21-22,24-25,51-52H2,1-2H3,(H,54,69)(H,55,66)(H,56,70)(H,57,67)(H,58,65)(H,59,68)(H,60,71)(H,63,64)(H,72,73)/t31-,33-,34-,35-,36-,37-,38-,42-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells


J Med Chem 49: 7234-8 (2006)

Checked by Author
Article DOI: 10.1021/jm0602110
BindingDB Entry DOI: 10.7270/Q29G5P1V
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50115850
PNG
((S)-3-(1H-Indol-3-yl)-2-[(S)-3-mercapto-2-((R)-5-m...)
Show SMILES COc1ccc2[C@H](CCc2c1)[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C24H26N2O4S/c1-30-16-7-9-17-14(10-16)6-8-19(17)20(13-31)23(27)26-22(24(28)29)11-15-12-25-21-5-3-2-4-18(15)21/h2-5,7,9-10,12,19-20,22,25,31H,6,8,11,13H2,1H3,(H,26,27)(H,28,29)/t19-,20-,22-/m0/s1
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2.70n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Neutral endopeptidase.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Urotensin II receptor


(HUMAN)
BDBM50002717
PNG
(CHEMBL216712)
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](Cc2cccs2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(O)=O
Show InChI InChI=1S/C48H62N10O11S3/c1-26(2)40(48(68)69)58-47(67)38-25-72-71-24-37(56-41(61)31(50)22-39(59)60)46(66)55-36(21-29-13-10-18-70-29)45(65)54-35(20-28-23-51-32-15-7-6-14-30(28)32)44(64)52-33(16-8-9-17-49)42(62)53-34(43(63)57-38)19-27-11-4-3-5-12-27/h3-7,10-15,18,23,26,31,33-38,40,51H,8-9,16-17,19-22,24-25,49-50H2,1-2H3,(H,52,64)(H,53,62)(H,54,65)(H,55,66)(H,56,61)(H,57,63)(H,58,67)(H,59,60)(H,68,69)/t31-,33-,34-,35-,36-,37-,38-,40-/m0/s1
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2.90n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells


J Med Chem 49: 7234-8 (2006)

Checked by Author
Article DOI: 10.1021/jm0602110
BindingDB Entry DOI: 10.7270/Q29G5P1V
More data for this
Ligand-Target Pair
Urotensin II receptor


(HUMAN)
BDBM50002727
PNG
(CHEMBL266651)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCC(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
Show InChI InChI=1S/C51H66N10O12S2/c1-28(2)43(51(72)73)61-50(71)41-27-75-74-26-40(59-44(65)34(53)19-20-42(63)64)49(70)57-37(22-29-10-4-3-5-11-29)46(67)58-39(24-31-25-54-35-13-7-6-12-33(31)35)48(69)55-36(14-8-9-21-52)45(66)56-38(47(68)60-41)23-30-15-17-32(62)18-16-30/h3-7,10-13,15-18,25,28,34,36-41,43,54,62H,8-9,14,19-24,26-27,52-53H2,1-2H3,(H,55,69)(H,56,66)(H,57,70)(H,58,67)(H,59,65)(H,60,68)(H,61,71)(H,63,64)(H,72,73)/t34-,36-,37-,38-,39-,40-,41-,43-/m0/s1
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3n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells


J Med Chem 49: 7234-8 (2006)

Checked by Author
Article DOI: 10.1021/jm0602110
BindingDB Entry DOI: 10.7270/Q29G5P1V
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50115837
PNG
(2-[2-(5-Cyano-indan-1-yl)-3-mercapto-propionylamin...)
Show SMILES OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)C1CCc2cc(ccc12)C#N
Show InChI InChI=1S/C24H23N3O3S/c25-11-14-5-7-17-15(9-14)6-8-19(17)20(13-31)23(28)27-22(24(29)30)10-16-12-26-21-4-2-1-3-18(16)21/h1-5,7,9,12,19-20,22,26,31H,6,8,10,13H2,(H,27,28)(H,29,30)
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3n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Angiotensin I converting enzyme.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Imidazoline receptor 1 (I1R)


(Homo sapiens (Human))
BDBM50127590
PNG
(4-(4,5-Dihydro-1H-imidazol-2-yl)-3,4-dihydro-5-oxa...)
Show SMILES C1CN=C(N1)C1Cn2ccc3cccc(O1)c23
Show InChI InChI=1S/C13H13N3O/c1-2-9-4-7-16-8-11(13-14-5-6-15-13)17-10(3-1)12(9)16/h1-4,7,11H,5-6,8H2,(H,14,15)
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3.5n/an/an/an/an/an/an/an/a



Université d'Orléans

Curated by ChEMBL


Assay Description
In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation


J Med Chem 46: 1962-79 (2003)


Article DOI: 10.1021/jm021050c
BindingDB Entry DOI: 10.7270/Q22806Z1
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50115840
PNG
((S)-2-[(S)-2-(5-Bromo-indan-1-yl)-3-mercapto-propi...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)[C@H]1CCc2cc(Br)ccc12
Show InChI InChI=1S/C23H23BrN2O3S/c24-15-6-8-16-13(9-15)5-7-18(16)19(12-30)22(27)26-21(23(28)29)10-14-11-25-20-4-2-1-3-17(14)20/h1-4,6,8-9,11,18-19,21,25,30H,5,7,10,12H2,(H,26,27)(H,28,29)/t18-,19-,21-/m0/s1
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3.80n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Neutral endopeptidase.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50115839
PNG
(2-[2-(5-Hydroxy-indan-1-yl)-3-mercapto-propionylam...)
Show SMILES OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)C1CCc2cc(O)ccc12
Show InChI InChI=1S/C23H24N2O4S/c26-15-6-8-16-13(9-15)5-7-18(16)19(12-30)22(27)25-21(23(28)29)10-14-11-24-20-4-2-1-3-17(14)20/h1-4,6,8-9,11,18-19,21,24,26,30H,5,7,10,12H2,(H,25,27)(H,28,29)
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4n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Neutral endopeptidase.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50115840
PNG
((S)-2-[(S)-2-(5-Bromo-indan-1-yl)-3-mercapto-propi...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)[C@H]1CCc2cc(Br)ccc12
Show InChI InChI=1S/C23H23BrN2O3S/c24-15-6-8-16-13(9-15)5-7-18(16)19(12-30)22(27)26-21(23(28)29)10-14-11-25-20-4-2-1-3-17(14)20/h1-4,6,8-9,11,18-19,21,25,30H,5,7,10,12H2,(H,26,27)(H,28,29)/t18-,19-,21-/m0/s1
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4.10n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Angiotensin I converting enzyme.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50156457
PNG
(CHEMBL186730 | [4-(5-Aminomethyl-2-fluoro-phenyl)-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cccc(c1)-c1nc(no1)-c1cccs1
Show InChI InChI=1S/C25H23FN4O2S/c26-21-7-6-16(15-27)13-20(21)17-8-10-30(11-9-17)25(31)19-4-1-3-18(14-19)24-28-23(29-32-24)22-5-2-12-33-22/h1-7,12-14,17H,8-11,15,27H2
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4.30n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human mast cell tryptase beta


Bioorg Med Chem Lett 14: 6053-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.065
BindingDB Entry DOI: 10.7270/Q2KH0MST
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50115850
PNG
((S)-3-(1H-Indol-3-yl)-2-[(S)-3-mercapto-2-((R)-5-m...)
Show SMILES COc1ccc2[C@H](CCc2c1)[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C24H26N2O4S/c1-30-16-7-9-17-14(10-16)6-8-19(17)20(13-31)23(27)26-22(24(28)29)11-15-12-25-21-5-3-2-4-18(15)21/h2-5,7,9-10,12,19-20,22,25,31H,6,8,11,13H2,1H3,(H,26,27)(H,28,29)/t19-,20-,22-/m0/s1
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4.60n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Angiotensin I converting enzyme.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50115845
PNG
(2-[2-(5-Bromo-indan-1-yl)-3-mercapto-propionylamin...)
Show SMILES OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)C1CCc2cc(Br)ccc12
Show InChI InChI=1S/C23H23BrN2O3S/c24-15-6-8-16-13(9-15)5-7-18(16)19(12-30)22(27)26-21(23(28)29)10-14-11-25-20-4-2-1-3-17(14)20/h1-4,6,8-9,11,18-19,21,25,30H,5,7,10,12H2,(H,26,27)(H,28,29)
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5n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Neutral endopeptidase.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50115841
PNG
(3-(1H-Indol-3-yl)-2-[3-mercapto-2-(5-methoxy-indan...)
Show SMILES COc1ccc2C(CCc2c1)C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C24H26N2O4S/c1-30-16-7-9-17-14(10-16)6-8-19(17)20(13-31)23(27)26-22(24(28)29)11-15-12-25-21-5-3-2-4-18(15)21/h2-5,7,9-10,12,19-20,22,25,31H,6,8,11,13H2,1H3,(H,26,27)(H,28,29)
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5n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Neutral endopeptidase.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50115849
PNG
(3-(1H-Indol-3-yl)-2-[3-mercapto-2-(5-methylsulfany...)
Show SMILES CSc1ccc2C(CCc2c1)C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C24H26N2O3S2/c1-31-16-7-9-17-14(10-16)6-8-19(17)20(13-30)23(27)26-22(24(28)29)11-15-12-25-21-5-3-2-4-18(15)21/h2-5,7,9-10,12,19-20,22,25,30H,6,8,11,13H2,1H3,(H,26,27)(H,28,29)
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6n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Neutral endopeptidase.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50115839
PNG
(2-[2-(5-Hydroxy-indan-1-yl)-3-mercapto-propionylam...)
Show SMILES OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)C1CCc2cc(O)ccc12
Show InChI InChI=1S/C23H24N2O4S/c26-15-6-8-16-13(9-15)5-7-18(16)19(12-30)22(27)25-21(23(28)29)10-14-11-24-20-4-2-1-3-17(14)20/h1-4,6,8-9,11,18-19,21,24,26,30H,5,7,10,12H2,(H,25,27)(H,28,29)
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7n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Angiotensin I converting enzyme.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Imidazoline receptor 1 (I1R)


(Homo sapiens (Human))
BDBM50127595
PNG
(2-(4,5-Dihydro-1H-imidazol-2-yl)-4-methyl-3,4-dihy...)
Show SMILES COC(=O)c1ccc2OC(CN(C)c2c1)C1=NCCN1
Show InChI InChI=1S/C14H17N3O3/c1-17-8-12(13-15-5-6-16-13)20-11-4-3-9(7-10(11)17)14(18)19-2/h3-4,7,12H,5-6,8H2,1-2H3,(H,15,16)
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7n/an/an/an/an/an/an/an/a



Université d'Orléans

Curated by ChEMBL


Assay Description
In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation


J Med Chem 46: 1962-79 (2003)


Article DOI: 10.1021/jm021050c
BindingDB Entry DOI: 10.7270/Q22806Z1
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50115838
PNG
(2-[2-(5-Ethoxy-indan-1-yl)-3-mercapto-propionylami...)
Show SMILES CCOc1ccc2C(CCc2c1)C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C25H28N2O4S/c1-2-31-17-8-10-18-15(11-17)7-9-20(18)21(14-32)24(28)27-23(25(29)30)12-16-13-26-22-6-4-3-5-19(16)22/h3-6,8,10-11,13,20-21,23,26,32H,2,7,9,12,14H2,1H3,(H,27,28)(H,29,30)
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8n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Neutral endopeptidase.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50115836
PNG
(3-(1H-Indol-3-yl)-2-[3-mercapto-2-(4-methoxy-indan...)
Show SMILES COc1cccc2C(CCc12)C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C24H26N2O4S/c1-30-22-8-4-6-16-17(9-10-18(16)22)19(13-31)23(27)26-21(24(28)29)11-14-12-25-20-7-3-2-5-15(14)20/h2-8,12,17,19,21,25,31H,9-11,13H2,1H3,(H,26,27)(H,28,29)
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8n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Angiotensin I converting enzyme.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Imidazoline receptor 1 (I1R)


(Homo sapiens (Human))
BDBM50127575
PNG
(2-(4,5-Dihydro-1H-imidazol-2-yl)-4-methyl-3,4-dihy...)
Show SMILES CN1CC(Oc2ccccc12)C1=NCCN1
Show InChI InChI=1S/C12H15N3O/c1-15-8-11(12-13-6-7-14-12)16-10-5-3-2-4-9(10)15/h2-5,11H,6-8H2,1H3,(H,13,14)
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8n/an/an/an/an/an/an/an/a



Université d'Orléans

Curated by ChEMBL


Assay Description
In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation


J Med Chem 46: 1962-79 (2003)


Article DOI: 10.1021/jm021050c
BindingDB Entry DOI: 10.7270/Q22806Z1
More data for this
Ligand-Target Pair
Urotensin II receptor


(HUMAN)
BDBM50002716
PNG
(CHEMBL383996)
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(cc2)C(C)(C)C)C(=O)N1)C(O)=O
Show InChI InChI=1S/C54H72N10O11S2/c1-30(2)45(53(74)75)64-52(73)43-29-77-76-28-42(62-46(67)36(56)26-44(65)66)51(72)60-39(23-31-13-7-6-8-14-31)48(69)61-41(25-33-27-57-37-16-10-9-15-35(33)37)50(71)58-38(17-11-12-22-55)47(68)59-40(49(70)63-43)24-32-18-20-34(21-19-32)54(3,4)5/h6-10,13-16,18-21,27,30,36,38-43,45,57H,11-12,17,22-26,28-29,55-56H2,1-5H3,(H,58,71)(H,59,68)(H,60,72)(H,61,69)(H,62,67)(H,63,70)(H,64,73)(H,65,66)(H,74,75)/t36-,38-,39-,40-,41-,42-,43-,45-/m0/s1
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9.10n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells


J Med Chem 49: 7234-8 (2006)

Checked by Author
Article DOI: 10.1021/jm0602110
BindingDB Entry DOI: 10.7270/Q29G5P1V
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50115851
PNG
((S)-2-[(S)-2-((S)-5-Bromo-indan-1-yl)-3-mercapto-p...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)[C@@H]1CCc2cc(Br)ccc12
Show InChI InChI=1S/C23H23BrN2O3S/c24-15-6-8-16-13(9-15)5-7-18(16)19(12-30)22(27)26-21(23(28)29)10-14-11-25-20-4-2-1-3-17(14)20/h1-4,6,8-9,11,18-19,21,25,30H,5,7,10,12H2,(H,26,27)(H,28,29)/t18-,19+,21+/m1/s1
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9.40n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Neutral endopeptidase.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50115846
PNG
((S)-3-(1H-Indol-3-yl)-2-[(R)-3-mercapto-2-((R)-5-m...)
Show SMILES COc1ccc2[C@H](CCc2c1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C24H26N2O4S/c1-30-16-7-9-17-14(10-16)6-8-19(17)20(13-31)23(27)26-22(24(28)29)11-15-12-25-21-5-3-2-4-18(15)21/h2-5,7,9-10,12,19-20,22,25,31H,6,8,11,13H2,1H3,(H,26,27)(H,28,29)/t19-,20+,22-/m0/s1
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10n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of endothelin converting enzyme.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Urotensin II receptor


(HUMAN)
BDBM50002719
PNG
(CHEMBL412179)
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(N)cc2)C(=O)N1)C(O)=O
Show InChI InChI=1S/C50H65N11O11S2/c1-27(2)42(50(71)72)61-49(70)40-26-74-73-25-39(59-43(64)33(53)23-41(62)63)48(69)57-36(20-28-10-4-3-5-11-28)45(66)58-38(22-30-24-54-34-13-7-6-12-32(30)34)47(68)55-35(14-8-9-19-51)44(65)56-37(46(67)60-40)21-29-15-17-31(52)18-16-29/h3-7,10-13,15-18,24,27,33,35-40,42,54H,8-9,14,19-23,25-26,51-53H2,1-2H3,(H,55,68)(H,56,65)(H,57,69)(H,58,66)(H,59,64)(H,60,67)(H,61,70)(H,62,63)(H,71,72)/t33-,35-,36-,37-,38-,39-,40-,42-/m0/s1
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10n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [125I]human urotensin-2 from human GPR14 transfected in CHO cells


J Med Chem 49: 7234-8 (2006)

Checked by Author
Article DOI: 10.1021/jm0602110
BindingDB Entry DOI: 10.7270/Q29G5P1V
More data for this
Ligand-Target Pair
Imidazoline receptor 1 (I1R)


(Homo sapiens (Human))
BDBM50127600
PNG
(2-(4,5-Dihydro-1H-imidazol-2-yl)-2,3,5,6-tetrahydr...)
Show SMILES C1CN=C(N1)C1CN2CCCc3cccc(O1)c23
Show InChI InChI=1S/C14H17N3O/c1-3-10-4-2-8-17-9-12(14-15-6-7-16-14)18-11(5-1)13(10)17/h1,3,5,12H,2,4,6-9H2,(H,15,16)
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10n/an/an/an/an/an/an/an/a



Université d'Orléans

Curated by ChEMBL


Assay Description
In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation


J Med Chem 46: 1962-79 (2003)


Article DOI: 10.1021/jm021050c
BindingDB Entry DOI: 10.7270/Q22806Z1
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50115837
PNG
(2-[2-(5-Cyano-indan-1-yl)-3-mercapto-propionylamin...)
Show SMILES OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)C1CCc2cc(ccc12)C#N
Show InChI InChI=1S/C24H23N3O3S/c25-11-14-5-7-17-15(9-14)6-8-19(17)20(13-31)23(28)27-22(24(29)30)10-16-12-26-21-4-2-1-3-18(16)21/h1-5,7,9,12,19-20,22,26,31H,6,8,10,13H2,(H,27,28)(H,29,30)
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11n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Neutral endopeptidase.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50115835
PNG
(3-(1H-Indol-3-yl)-2-[3-mercapto-2-(6-methoxy-indan...)
Show SMILES COc1ccc2CCC(C(CS)C(=O)NC(Cc3c[nH]c4ccccc34)C(O)=O)c2c1
Show InChI InChI=1S/C24H26N2O4S/c1-30-16-8-6-14-7-9-18(19(14)11-16)20(13-31)23(27)26-22(24(28)29)10-15-12-25-21-5-3-2-4-17(15)21/h2-6,8,11-12,18,20,22,25,31H,7,9-10,13H2,1H3,(H,26,27)(H,28,29)
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11n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Neutral endopeptidase.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50115841
PNG
(3-(1H-Indol-3-yl)-2-[3-mercapto-2-(5-methoxy-indan...)
Show SMILES COc1ccc2C(CCc2c1)C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C24H26N2O4S/c1-30-16-7-9-17-14(10-16)6-8-19(17)20(13-31)23(27)26-22(24(28)29)11-15-12-25-21-5-3-2-4-18(15)21/h2-5,7,9-10,12,19-20,22,25,31H,6,8,11,13H2,1H3,(H,26,27)(H,28,29)
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11n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Angiotensin I converting enzyme.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50115845
PNG
(2-[2-(5-Bromo-indan-1-yl)-3-mercapto-propionylamin...)
Show SMILES OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)C1CCc2cc(Br)ccc12
Show InChI InChI=1S/C23H23BrN2O3S/c24-15-6-8-16-13(9-15)5-7-18(16)19(12-30)22(27)26-21(23(28)29)10-14-11-25-20-4-2-1-3-17(14)20/h1-4,6,8-9,11,18-19,21,25,30H,5,7,10,12H2,(H,26,27)(H,28,29)
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12n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Angiotensin I converting enzyme.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Imidazoline receptor 1 (I1R)


(Homo sapiens (Human))
BDBM50127590
PNG
(4-(4,5-Dihydro-1H-imidazol-2-yl)-3,4-dihydro-5-oxa...)
Show SMILES C1CN=C(N1)C1Cn2ccc3cccc(O1)c23
Show InChI InChI=1S/C13H13N3O/c1-2-9-4-7-16-8-11(13-14-5-6-15-13)17-10(3-1)12(9)16/h1-4,7,11H,5-6,8H2,(H,14,15)
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13n/an/an/an/an/an/an/an/a



Université d'Orléans

Curated by ChEMBL


Assay Description
In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation


J Med Chem 46: 1962-79 (2003)


Article DOI: 10.1021/jm021050c
BindingDB Entry DOI: 10.7270/Q22806Z1
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50115847
PNG
((2S)-2-[(2R)-2-[(1S)-5-bromo-2,3-dihydro-1H-inden-...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@@H]1CCc2cc(Br)ccc12
Show InChI InChI=1S/C23H23BrN2O3S/c24-15-6-8-16-13(9-15)5-7-18(16)19(12-30)22(27)26-21(23(28)29)10-14-11-25-20-4-2-1-3-17(14)20/h1-4,6,8-9,11,18-19,21,25,30H,5,7,10,12H2,(H,26,27)(H,28,29)/t18-,19-,21+/m1/s1
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13n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Neutral endopeptidase.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50115834
PNG
(3-(1H-Indol-3-yl)-2-[3-mercapto-2-(5-phenyl-indan-...)
Show SMILES OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)C1CCc2cc(ccc12)-c1ccccc1
Show InChI InChI=1S/C29H28N2O3S/c32-28(31-27(29(33)34)15-21-16-30-26-9-5-4-8-23(21)26)25(17-35)24-13-11-20-14-19(10-12-22(20)24)18-6-2-1-3-7-18/h1-10,12,14,16,24-25,27,30,35H,11,13,15,17H2,(H,31,32)(H,33,34)
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14n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Neutral endopeptidase.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Rattus norvegicus)
BDBM50115849
PNG
(3-(1H-Indol-3-yl)-2-[3-mercapto-2-(5-methylsulfany...)
Show SMILES CSc1ccc2C(CCc2c1)C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C24H26N2O3S2/c1-31-16-7-9-17-14(10-16)6-8-19(17)20(13-30)23(27)26-22(24(28)29)11-15-12-25-21-5-3-2-4-18(15)21/h2-5,7,9-10,12,19-20,22,25,30H,6,8,11,13H2,1H3,(H,26,27)(H,28,29)
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14n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Angiotensin I converting enzyme.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50115848
PNG
((S)-3-(1H-Indol-3-yl)-2-[(R)-3-mercapto-2-((S)-5-m...)
Show SMILES COc1ccc2[C@@H](CCc2c1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C24H26N2O4S/c1-30-16-7-9-17-14(10-16)6-8-19(17)20(13-31)23(27)26-22(24(28)29)11-15-12-25-21-5-3-2-4-18(15)21/h2-5,7,9-10,12,19-20,22,25,31H,6,8,11,13H2,1H3,(H,26,27)(H,28,29)/t19-,20-,22+/m1/s1
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15n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Neutral endopeptidase.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50115852
PNG
(2-[2-(5-Dimethylamino-indan-1-yl)-3-mercapto-propi...)
Show SMILES CN(C)c1ccc2C(CCc2c1)C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C25H29N3O3S/c1-28(2)17-8-10-18-15(11-17)7-9-20(18)21(14-32)24(29)27-23(25(30)31)12-16-13-26-22-6-4-3-5-19(16)22/h3-6,8,10-11,13,20-21,23,26,32H,7,9,12,14H2,1-2H3,(H,27,29)(H,30,31)
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15n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Neutral endopeptidase.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50115836
PNG
(3-(1H-Indol-3-yl)-2-[3-mercapto-2-(4-methoxy-indan...)
Show SMILES COc1cccc2C(CCc12)C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C24H26N2O4S/c1-30-22-8-4-6-16-17(9-10-18(16)22)19(13-31)23(27)26-21(24(28)29)11-14-12-25-20-7-3-2-5-15(14)20/h2-8,12,17,19,21,25,31H,9-11,13H2,1H3,(H,26,27)(H,28,29)
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16n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of Neutral endopeptidase.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
Imidazoline receptor 1 (I1R)


(Homo sapiens (Human))
BDBM50127572
PNG
(2-(4,5-Dihydro-1H-imidazol-2-yl)-6-fluoro-4-methyl...)
Show SMILES CN1CC(Oc2ccc(F)cc12)C1=NCCN1
Show InChI InChI=1S/C12H14FN3O/c1-16-7-11(12-14-4-5-15-12)17-10-3-2-8(13)6-9(10)16/h2-3,6,11H,4-5,7H2,1H3,(H,14,15)
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17n/an/an/an/an/an/an/an/a



Université d'Orléans

Curated by ChEMBL


Assay Description
In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation


J Med Chem 46: 1962-79 (2003)


Article DOI: 10.1021/jm021050c
BindingDB Entry DOI: 10.7270/Q22806Z1
More data for this
Ligand-Target Pair
Imidazoline receptor 1 (I1R)


(Homo sapiens (Human))
BDBM50127573
PNG
(2-(4,5-Dihydro-1H-imidazol-2-yl)-6-ethoxymethyl-4-...)
Show SMILES CCOCc1ccc2OC(CN(C)c2c1)C1=NCCN1
Show InChI InChI=1S/C15H21N3O2/c1-3-19-10-11-4-5-13-12(8-11)18(2)9-14(20-13)15-16-6-7-17-15/h4-5,8,14H,3,6-7,9-10H2,1-2H3,(H,16,17)
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17n/an/an/an/an/an/an/an/a



Université d'Orléans

Curated by ChEMBL


Assay Description
In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation


J Med Chem 46: 1962-79 (2003)


Article DOI: 10.1021/jm021050c
BindingDB Entry DOI: 10.7270/Q22806Z1
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50115843
PNG
((2S)-2-[(2R)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@H]1CCc2cc(Br)ccc12
Show InChI InChI=1S/C23H23BrN2O3S/c24-15-6-8-16-13(9-15)5-7-18(16)19(12-30)22(27)26-21(23(28)29)10-14-11-25-20-4-2-1-3-17(14)20/h1-4,6,8-9,11,18-19,21,25,30H,5,7,10,12H2,(H,26,27)(H,28,29)/t18-,19+,21-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
18n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
In vitro inhibition of endothelin converting enzyme.


Bioorg Med Chem Lett 12: 2001-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00248-2
BindingDB Entry DOI: 10.7270/Q27080S4
More data for this
Ligand-Target Pair
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