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Compile Data Set for Download or QSAR

Found 300 hits with Last Name = 'wiethe' and Initial = 'rw'   
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
Estrogen receptor


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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0.220n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


Article DOI: 10.1016/s0960-894x(01)00321-3
BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neurotensin receptor 1


(Rattus norvegicus)
BDBM50130880
PNG
(CHEMBL407196 | NT(1-13) | neurotensin | pGlu-Leu-T...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)/t43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/s2
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1.10n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]neurotensin from rat NTS1 receptor expressed in CHO-K1 cells by competitive binding assay


J Med Chem 57: 7472-7 (2014)


Article DOI: 10.1021/jm500857r
BindingDB Entry DOI: 10.7270/Q2BP04C6
More data for this
Ligand-Target Pair
Neurotensin receptor 1


(Rattus norvegicus)
BDBM85050
PNG
(CAS_184162-64-9 | SR 142948A | SR142948 | SR142948...)
Show SMILES COc1cccc(OC)c1-c1cc(nn1-c1ccc(cc1C(C)C)C(=O)N(C)CCCN(C)C)C(=O)NC1(C2CC3CC(C2)CC1C3)C(O)=O
Show InChI InChI=1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)
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1.40n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]neurotensin from rat NTS1 receptor expressed in CHO-K1 cells by competitive binding assay


J Med Chem 57: 7472-7 (2014)


Article DOI: 10.1021/jm500857r
BindingDB Entry DOI: 10.7270/Q2BP04C6
More data for this
Ligand-Target Pair
Neurotensin receptor 1


(Rattus norvegicus)
BDBM50130880
PNG
(CHEMBL407196 | NT(1-13) | neurotensin | pGlu-Leu-T...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)/t43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/s2
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1.70n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125L]NT from rat neurotensin receptor type 1 expressed in CHOK1 cells by radioligand binding assay


Bioorg Med Chem Lett 25: 292-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.047
BindingDB Entry DOI: 10.7270/Q2M90B9G
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50063920
PNG
((R)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-propy...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)CC(=O)NO)C(C)(C)C
Show InChI InChI=1S/C15H29N3O4/c1-9(2)7-10(8-11(19)18-22)13(20)17-12(14(21)16-6)15(3,4)5/h9-10,12,22H,7-8H2,1-6H3,(H,16,21)(H,17,20)(H,18,19)/t10-,12-/m1/s1
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-9


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50063920
PNG
((R)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-propy...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)CC(=O)NO)C(C)(C)C
Show InChI InChI=1S/C15H29N3O4/c1-9(2)7-10(8-11(19)18-22)13(20)17-12(14(21)16-6)15(3,4)5/h9-10,12,22H,7-8H2,1-6H3,(H,16,21)(H,17,20)(H,18,19)/t10-,12-/m1/s1
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-1


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Neurotensin receptor 1


(Rattus norvegicus)
BDBM85050
PNG
(CAS_184162-64-9 | SR 142948A | SR142948 | SR142948...)
Show SMILES COc1cccc(OC)c1-c1cc(nn1-c1ccc(cc1C(C)C)C(=O)N(C)CCCN(C)C)C(=O)NC1(C2CC3CC(C2)CC1C3)C(O)=O
Show InChI InChI=1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)
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2n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125L]NT from rat neurotensin receptor type 1 expressed in CHOK1 cells by radioligand binding assay


Bioorg Med Chem Lett 25: 292-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.047
BindingDB Entry DOI: 10.7270/Q2M90B9G
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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2.20n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


Article DOI: 10.1016/s0960-894x(01)00321-3
BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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3.5n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


Article DOI: 10.1016/s0960-894x(01)00321-3
BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Neurotensin receptor 2


(Rattus norvegicus)
BDBM85050
PNG
(CAS_184162-64-9 | SR 142948A | SR142948 | SR142948...)
Show SMILES COc1cccc(OC)c1-c1cc(nn1-c1ccc(cc1C(C)C)C(=O)N(C)CCCN(C)C)C(=O)NC1(C2CC3CC(C2)CC1C3)C(O)=O
Show InChI InChI=1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)
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5.80n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]neurotensin from rat NTS2 receptor expressed in CHO-K1 cells by competitive binding assay


J Med Chem 57: 7472-7 (2014)


Article DOI: 10.1021/jm500857r
BindingDB Entry DOI: 10.7270/Q2BP04C6
More data for this
Ligand-Target Pair
Neurotensin receptor 2


(Rattus norvegicus)
BDBM85050
PNG
(CAS_184162-64-9 | SR 142948A | SR142948 | SR142948...)
Show SMILES COc1cccc(OC)c1-c1cc(nn1-c1ccc(cc1C(C)C)C(=O)N(C)CCCN(C)C)C(=O)NC1(C2CC3CC(C2)CC1C3)C(O)=O
Show InChI InChI=1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)
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6n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]NT at rat NTS2 overexpressed in CHOK1 cells after 30 mins by gamma counting


J Med Chem 57: 5318-32 (2014)


Article DOI: 10.1021/jm5003843
BindingDB Entry DOI: 10.7270/Q2PR7XJD
More data for this
Ligand-Target Pair
Neurotensin receptor 2


(Rattus norvegicus)
BDBM85050
PNG
(CAS_184162-64-9 | SR 142948A | SR142948 | SR142948...)
Show SMILES COc1cccc(OC)c1-c1cc(nn1-c1ccc(cc1C(C)C)C(=O)N(C)CCCN(C)C)C(=O)NC1(C2CC3CC(C2)CC1C3)C(O)=O
Show InChI InChI=1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)
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7n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125L]NT from rat neurotensin receptor type 2 expressed in CHOK1 cells by radioligand binding assay


Bioorg Med Chem Lett 25: 292-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.047
BindingDB Entry DOI: 10.7270/Q2M90B9G
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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10n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


Article DOI: 10.1016/s0960-894x(01)00321-3
BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ADAM17


(Homo sapiens (Human))
BDBM50103099
PNG
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C19H32N4O4S/c1-6-13(5)16(18(26)22-19-20-8-9-28-19)21-17(25)14(10-12(3)4)15(7-2)23(27)11-24/h8-9,11-16,27H,6-7,10H2,1-5H3,(H,21,25)(H,20,22,26)/t13-,14+,15-,16-/m0/s1
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11n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibitionof Tumor necrosis factor alpha converting enzyme


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50103097
PNG
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)
Show SMILES CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C)N(O)C=O
Show InChI InChI=1S/C19H32N4O4S/c1-7-14(23(27)11-24)13(10-12(2)3)16(25)21-15(19(4,5)6)17(26)22-18-20-8-9-28-18/h8-9,11-15,27H,7,10H2,1-6H3,(H,21,25)(H,20,22,26)/t13-,14+,15-/m1/s1
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16n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibitionof Tumor necrosis factor alpha converting enzyme


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50103097
PNG
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)
Show SMILES CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C)N(O)C=O
Show InChI InChI=1S/C19H32N4O4S/c1-7-14(23(27)11-24)13(10-12(2)3)16(25)21-15(19(4,5)6)17(26)22-18-20-8-9-28-18/h8-9,11-15,27H,7,10H2,1-6H3,(H,21,25)(H,20,22,26)/t13-,14+,15-/m1/s1
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16n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-1


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50103092
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(C)(C)C
Show InChI InChI=1S/C16H31N3O4/c1-10(2)8-12(11(3)19(23)9-20)14(21)18-13(15(22)17-7)16(4,5)6/h9-13,23H,8H2,1-7H3,(H,17,22)(H,18,21)/t11-,12+,13+/m0/s1
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17n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-1


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50103096
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C18H30N4O4S/c1-11(2)8-14(13(5)22(26)10-23)16(24)20-15(9-12(3)4)17(25)21-18-19-6-7-27-18/h6-7,10-15,26H,8-9H2,1-5H3,(H,20,24)(H,19,21,25)/t13-,14+,15-/m0/s1
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17n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-9


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50103102
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@@H](C(C)C)C(=O)Nc1nccs1
Show InChI InChI=1S/C17H28N4O4S/c1-10(2)8-13(12(5)21(25)9-22)15(23)19-14(11(3)4)16(24)20-17-18-6-7-26-17/h6-7,9-14,25H,8H2,1-5H3,(H,19,23)(H,18,20,24)/t12-,13+,14-/m0/s1
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17n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-9


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Neurotensin receptor 2


(Rattus norvegicus)
BDBM50130880
PNG
(CHEMBL407196 | NT(1-13) | neurotensin | pGlu-Leu-T...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)/t43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/s2
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19n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]NT at rat NTS2 overexpressed in CHOK1 cells after 30 mins by gamma counting


J Med Chem 57: 5318-32 (2014)


Article DOI: 10.1021/jm5003843
BindingDB Entry DOI: 10.7270/Q2PR7XJD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50102194
PNG
(4-(4-Benzyl-4'-phenyl-3,4,5,6-tetrahydro-2H-[1,2']...)
Show SMILES Cc1cc(ccc1O)-c1cc(cc(n1)N1CCC(Cc2ccccc2)CC1)-c1ccccc1
Show InChI InChI=1S/C30H30N2O/c1-22-18-26(12-13-29(22)33)28-20-27(25-10-6-3-7-11-25)21-30(31-28)32-16-14-24(15-17-32)19-23-8-4-2-5-9-23/h2-13,18,20-21,24,33H,14-17,19H2,1H3
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20n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


Article DOI: 10.1016/s0960-894x(01)00321-3
BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50103093
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C18H30N4O4S/c1-6-12(4)15(17(25)21-18-19-7-8-27-18)20-16(24)14(9-11(2)3)13(5)22(26)10-23/h7-8,10-15,26H,6,9H2,1-5H3,(H,20,24)(H,19,21,25)/t12-,13-,14+,15-/m0/s1
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20n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibitionof Tumor necrosis factor alpha converting enzyme


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50103098
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C
Show InChI InChI=1S/C18H30N4O4S/c1-11(2)9-13(12(3)22(26)10-23)15(24)20-14(18(4,5)6)16(25)21-17-19-7-8-27-17/h7-8,10-14,26H,9H2,1-6H3,(H,20,24)(H,19,21,25)/t12-,13+,14+/m0/s1
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20n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibitionof Tumor necrosis factor alpha converting enzyme


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50103092
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(C)(C)C
Show InChI InChI=1S/C16H31N3O4/c1-10(2)8-12(11(3)19(23)9-20)14(21)18-13(15(22)17-7)16(4,5)6/h9-13,23H,8H2,1-7H3,(H,17,22)(H,18,21)/t11-,12+,13+/m0/s1
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21n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-9


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Neurotensin receptor 2


(Rattus norvegicus)
BDBM50130880
PNG
(CHEMBL407196 | NT(1-13) | neurotensin | pGlu-Leu-T...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)/t43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/s2
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21n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125L]NT from rat neurotensin receptor type 2 expressed in CHOK1 cells by radioligand binding assay


Bioorg Med Chem Lett 25: 292-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.047
BindingDB Entry DOI: 10.7270/Q2M90B9G
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50103099
PNG
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C19H32N4O4S/c1-6-13(5)16(18(26)22-19-20-8-9-28-19)21-17(25)14(10-12(3)4)15(7-2)23(27)11-24/h8-9,11-16,27H,6-7,10H2,1-5H3,(H,21,25)(H,20,22,26)/t13-,14+,15-,16-/m0/s1
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24n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-9


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Neurotensin receptor 1


(Rattus norvegicus)
BDBM50041429
PNG
(CHEMBL3356854)
Show SMILES COc1cccc(OC)c1-c1nc(nc2ccc(Cl)cc12)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1/C23H24ClN3O5/c1-12(2)10-16(23(29)30)26-22(28)21-25-15-9-8-13(24)11-14(15)20(27-21)19-17(31-3)6-5-7-18(19)32-4/h5-9,11-12,16H,10H2,1-4H3,(H,26,28)(H,29,30)/t16-/s2
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>25n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125L]NT from rat neurotensin receptor type 1 expressed in CHOK1 cells by radioligand binding assay


Bioorg Med Chem Lett 25: 292-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.047
BindingDB Entry DOI: 10.7270/Q2M90B9G
More data for this
Ligand-Target Pair
Neurotensin receptor 1


(Rattus norvegicus)
BDBM50041427
PNG
(CHEMBL3356853)
Show SMILES COc1cccc(OC)c1-c1nc(nc2ccc(Cl)cc12)C(=O)NC1(CCCCC1)C(O)=O
Show InChI InChI=1S/C24H24ClN3O5/c1-32-17-7-6-8-18(33-2)19(17)20-15-13-14(25)9-10-16(15)26-21(27-20)22(29)28-24(23(30)31)11-4-3-5-12-24/h6-10,13H,3-5,11-12H2,1-2H3,(H,28,29)(H,30,31)
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>25n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125L]NT from rat neurotensin receptor type 1 expressed in CHOK1 cells by radioligand binding assay


Bioorg Med Chem Lett 25: 292-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.047
BindingDB Entry DOI: 10.7270/Q2M90B9G
More data for this
Ligand-Target Pair
Neurotensin receptor 1


(Rattus norvegicus)
BDBM50041428
PNG
(CHEMBL3356855)
Show SMILES COc1cccc(OC)c1-c1nc(nc2ccc(Cl)cc12)C(=O)N[C@@H](C1CCCCC1)C(O)=O
Show InChI InChI=1/C25H26ClN3O5/c1-33-18-9-6-10-19(34-2)20(18)22-16-13-15(26)11-12-17(16)27-23(28-22)24(30)29-21(25(31)32)14-7-4-3-5-8-14/h6,9-14,21H,3-5,7-8H2,1-2H3,(H,29,30)(H,31,32)/t21-/s2
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>25n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125L]NT from rat neurotensin receptor type 1 expressed in CHOK1 cells by radioligand binding assay


Bioorg Med Chem Lett 25: 292-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.047
BindingDB Entry DOI: 10.7270/Q2M90B9G
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50103102
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@@H](C(C)C)C(=O)Nc1nccs1
Show InChI InChI=1S/C17H28N4O4S/c1-10(2)8-13(12(5)21(25)9-22)15(23)19-14(11(3)4)16(24)20-17-18-6-7-26-17/h6-7,9-14,25H,8H2,1-5H3,(H,19,23)(H,18,20,24)/t12-,13+,14-/m0/s1
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27n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibitionof Tumor necrosis factor alpha converting enzyme


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50103098
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C
Show InChI InChI=1S/C18H30N4O4S/c1-11(2)9-13(12(3)22(26)10-23)15(24)20-14(18(4,5)6)16(25)21-17-19-7-8-27-17/h7-8,10-14,26H,9H2,1-6H3,(H,20,24)(H,19,21,25)/t12-,13+,14+/m0/s1
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27n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-1


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Neurotensin receptor 2


(Rattus norvegicus)
BDBM50130880
PNG
(CHEMBL407196 | NT(1-13) | neurotensin | pGlu-Leu-T...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)/t43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/s2
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28n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]neurotensin from rat NTS2 receptor expressed in CHO-K1 cells by competitive binding assay


J Med Chem 57: 7472-7 (2014)


Article DOI: 10.1021/jm500857r
BindingDB Entry DOI: 10.7270/Q2BP04C6
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50103097
PNG
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)
Show SMILES CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C)N(O)C=O
Show InChI InChI=1S/C19H32N4O4S/c1-7-14(23(27)11-24)13(10-12(2)3)16(25)21-15(19(4,5)6)17(26)22-18-20-8-9-28-18/h8-9,11-15,27H,7,10H2,1-6H3,(H,21,25)(H,20,22,26)/t13-,14+,15-/m1/s1
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28n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-9


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50103093
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C18H30N4O4S/c1-6-12(4)15(17(25)21-18-19-7-8-27-18)20-16(24)14(9-11(2)3)13(5)22(26)10-23/h7-8,10-15,26H,6,9H2,1-5H3,(H,20,24)(H,19,21,25)/t12-,13-,14+,15-/m0/s1
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29n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-9


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50103095
PNG
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)
Show SMILES CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C)N(O)C=O
Show InChI InChI=1S/C21H34N4O4/c1-7-16(25(29)13-26)15(12-14(2)3)19(27)24-18(21(4,5)6)20(28)23-17-10-8-9-11-22-17/h8-11,13-16,18,29H,7,12H2,1-6H3,(H,24,27)(H,22,23,28)/t15-,16+,18-/m1/s1
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29n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibitionof Tumor necrosis factor alpha converting enzyme


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50103101
PNG
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1ccccn1
Show InChI InChI=1S/C21H34N4O4/c1-6-15(5)19(21(28)23-18-10-8-9-11-22-18)24-20(27)16(12-14(3)4)17(7-2)25(29)13-26/h8-11,13-17,19,29H,6-7,12H2,1-5H3,(H,24,27)(H,22,23,28)/t15?,16-,17+,19+/m1/s1
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31n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibitionof Tumor necrosis factor alpha converting enzyme


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Neurotensin receptor 2


(Rattus norvegicus)
BDBM50240845
PNG
((S)-2-{(2S,3R)-2-[(S)-2-({(S)-1-[(S)-2-((S)-2-Amin...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1/C38H64N12O8/c1-5-22(4)30(34(55)48-28(36(57)58)19-21(2)3)49-32(53)27(20-23-12-14-24(51)15-13-23)47-33(54)29-11-8-18-50(29)35(56)26(10-7-17-45-38(42)43)46-31(52)25(39)9-6-16-44-37(40)41/h12-15,21-22,25-30,51H,5-11,16-20,39H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,40,41,44)(H4,42,43,45)/t22-,25+,26+,27+,28+,29+,30+/s2
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33n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]NT at rat NTS2 overexpressed in CHOK1 cells after 30 mins by gamma counting


J Med Chem 57: 5318-32 (2014)


Article DOI: 10.1021/jm5003843
BindingDB Entry DOI: 10.7270/Q2PR7XJD
More data for this
Ligand-Target Pair
Neurotensin receptor 2


(Rattus norvegicus)
BDBM50019405
PNG
(LEVOCABASTINE | R-50547)
Show SMILES C[C@@H]1CN(CC[C@]1(C(O)=O)c1ccccc1)[C@H]1CC[C@](CC1)(C#N)c1ccc(F)cc1
Show InChI InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/t19-,23-,25-,26-/m1/s1
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33n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]NT at rat NTS2 overexpressed in CHOK1 cells after 30 mins by gamma counting


J Med Chem 57: 5318-32 (2014)


Article DOI: 10.1021/jm5003843
BindingDB Entry DOI: 10.7270/Q2PR7XJD
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50103100
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@H](C(N)=O)C(C)(C)C
Show InChI InChI=1S/C15H29N3O4/c1-9(2)7-11(10(3)18(22)8-19)14(21)17-12(13(16)20)15(4,5)6/h8-12,22H,7H2,1-6H3,(H2,16,20)(H,17,21)/t10-,11+,12+/m0/s1
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33n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-9


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50103098
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C
Show InChI InChI=1S/C18H30N4O4S/c1-11(2)9-13(12(3)22(26)10-23)15(24)20-14(18(4,5)6)16(25)21-17-19-7-8-27-17/h7-8,10-14,26H,9H2,1-6H3,(H,20,24)(H,19,21,25)/t12-,13+,14+/m0/s1
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34n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-9


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50103102
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@@H](C(C)C)C(=O)Nc1nccs1
Show InChI InChI=1S/C17H28N4O4S/c1-10(2)8-13(12(5)21(25)9-22)15(23)19-14(11(3)4)16(24)20-17-18-6-7-26-17/h6-7,9-14,25H,8H2,1-5H3,(H,19,23)(H,18,20,24)/t12-,13+,14-/m0/s1
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36n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-1


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50103101
PNG
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1ccccn1
Show InChI InChI=1S/C21H34N4O4/c1-6-15(5)19(21(28)23-18-10-8-9-11-22-18)24-20(27)16(12-14(3)4)17(7-2)25(29)13-26/h8-11,13-17,19,29H,6-7,12H2,1-5H3,(H,24,27)(H,22,23,28)/t15?,16-,17+,19+/m1/s1
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38n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-3 (MMP3)


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50103093
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C18H30N4O4S/c1-6-12(4)15(17(25)21-18-19-7-8-27-18)20-16(24)14(9-11(2)3)13(5)22(26)10-23/h7-8,10-15,26H,6,9H2,1-5H3,(H,20,24)(H,19,21,25)/t12-,13-,14+,15-/m0/s1
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41n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-1


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50103099
PNG
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C19H32N4O4S/c1-6-13(5)16(18(26)22-19-20-8-9-28-19)21-17(25)14(10-12(3)4)15(7-2)23(27)11-24/h8-9,11-16,27H,6-7,10H2,1-5H3,(H,21,25)(H,20,22,26)/t13-,14+,15-,16-/m0/s1
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42n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-1


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50103099
PNG
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C19H32N4O4S/c1-6-13(5)16(18(26)22-19-20-8-9-28-19)21-17(25)14(10-12(3)4)15(7-2)23(27)11-24/h8-9,11-16,27H,6-7,10H2,1-5H3,(H,21,25)(H,20,22,26)/t13-,14+,15-,16-/m0/s1
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45n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-3 (MMP3)


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50103095
PNG
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)
Show SMILES CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C)N(O)C=O
Show InChI InChI=1S/C21H34N4O4/c1-7-16(25(29)13-26)15(12-14(2)3)19(27)24-18(21(4,5)6)20(28)23-17-10-8-9-11-22-17/h8-11,13-16,18,29H,7,12H2,1-6H3,(H,24,27)(H,22,23,28)/t15-,16+,18-/m1/s1
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47n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-1


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50103101
PNG
((2R,3S)-3-(Formyl-hydroxy-amino)-2-isobutyl-pentan...)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1ccccn1
Show InChI InChI=1S/C21H34N4O4/c1-6-15(5)19(21(28)23-18-10-8-9-11-22-18)24-20(27)16(12-14(3)4)17(7-2)25(29)13-26/h8-11,13-17,19,29H,6-7,12H2,1-5H3,(H,24,27)(H,22,23,28)/t15?,16-,17+,19+/m1/s1
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55n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-1


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50103096
PNG
((R)-2-[(S)-1-(Formyl-hydroxy-amino)-ethyl]-4-methy...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(=O)Nc1nccs1
Show InChI InChI=1S/C18H30N4O4S/c1-11(2)8-14(13(5)22(26)10-23)16(24)20-15(9-12(3)4)17(25)21-18-19-6-7-27-18/h6-7,10-15,26H,8-9H2,1-5H3,(H,20,24)(H,19,21,25)/t13-,14+,15-/m0/s1
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55n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibitionof Tumor necrosis factor alpha converting enzyme


Bioorg Med Chem Lett 11: 2147-51 (2001)


Article DOI: 10.1016/s0960-894x(01)00377-8
BindingDB Entry DOI: 10.7270/Q2QZ298V
More data for this
Ligand-Target Pair
Neurotensin receptor 2


(Rattus norvegicus)
BDBM50019426
PNG
(CHEMBL3290089)
Show SMILES COc1cccc(OC)c1-c1cc(nn1-c1ccnc2cc(Cl)ccc12)C(=O)NC1C2CC3CC(C2)CC1C3
Show InChI InChI=1S/C31H31ClN4O3/c1-38-27-4-3-5-28(39-2)29(27)26-16-24(31(37)34-30-19-11-17-10-18(13-19)14-20(30)12-17)35-36(26)25-8-9-33-23-15-21(32)6-7-22(23)25/h3-9,15-20,30H,10-14H2,1-2H3,(H,34,37)
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62n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]NT at rat NTS2 overexpressed in CHOK1 cells after 30 mins by gamma counting


J Med Chem 57: 5318-32 (2014)


Article DOI: 10.1021/jm5003843
BindingDB Entry DOI: 10.7270/Q2PR7XJD
More data for this
Ligand-Target Pair
Neurotensin receptor 2


(Rattus norvegicus)
BDBM50248034
PNG
(2-{[1-(7-Chloro-quinolin-4-yl)-5-(2,6-dimethoxy-ph...)
Show SMILES COc1cccc(OC)c1-c1cc(nn1-c1ccnc2cc(Cl)ccc12)C(=O)NC1(C2CC3CC(C2)CC1C3)C(O)=O
Show InChI InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)
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PubMed
62n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]NT at rat NTS2 overexpressed in CHOK1 cells after 30 mins by gamma counting


J Med Chem 57: 5318-32 (2014)


Article DOI: 10.1021/jm5003843
BindingDB Entry DOI: 10.7270/Q2PR7XJD
More data for this
Ligand-Target Pair
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