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Compile Data Set for Download or QSAR

Found 1284 hits with Last Name = 'narayanan' and Initial = 's'   
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
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374600
PNG
(CHEMBL272899)
Show SMILES CCCc1ccc2n(CCN3CCCCCC3)c(=O)sc2c1
Show InChI InChI=1S/C18H26N2OS/c1-2-7-15-8-9-16-17(14-15)22-18(21)20(16)13-12-19-10-5-3-4-6-11-19/h8-9,14H,2-7,10-13H2,1H3
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0.120n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374598
PNG
(CHEMBL272603 | US9604926, Compound CM-156 | US9724...)
Show SMILES S=c1sc2ccccc2n1CCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C21H31N3S2/c25-21-24(19-10-4-5-11-20(19)26-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h4-5,10-11,18H,1-3,6-9,12-17H2
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1.28n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50048866
PNG
(1-Cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydro-na...)
Show SMILES COc1cccc2C(CCCN3CCN(CC3)C3CCCCC3)CCCc12
Show InChI InChI=1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3
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1.48n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Neurotensin receptor 1


(Rattus norvegicus)
BDBM50130880
PNG
(CHEMBL407196 | NT(1-13) | neurotensin | pGlu-Leu-T...)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6](=O)-[#7]-1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/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-/m0/s1
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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
Neurotensin receptor 1


(Rattus norvegicus)
BDBM85050
PNG
(CAS_184162-64-9 | SR 142948A | SR142948 | SR142948...)
Show SMILES [H]C12CC3([H])CC([H])(C1)C(NC(=O)c1cc(-c4c(OC)cccc4OC)n(n1)-c1ccc(cc1C(C)C)C(=O)N(C)CCCN(C)C)(C(O)=O)C([H])(C2)C3 |TLB:8:6:53:1.52.2,8:1:6.9.5:53,10:9:3.5.53:1.8.52,THB:47:9:3.5.53:1.8.52,47:9:53:1.52.2,2:1:9:3.5.53,10:9:53:1.52.2,(4.26,2.59,;4.59,4.1,;3.08,4.03,;4.37,4.77,;5.38,3.61,;5.66,4.3,;6.94,4.77,;8.42,4.31,;5.99,3.36,;6.94,6.26,;8.48,6.12,;9.13,4.73,;8.25,3.46,;10.66,4.59,;11.67,5.75,;13.09,5.15,;14.41,5.94,;15.76,5.2,;16.31,3.76,;17.83,3.52,;17.08,5.99,;17.05,7.53,;15.7,8.28,;14.38,7.48,;13.04,8.23,;13.01,9.77,;12.96,3.62,;11.46,3.27,;13.7,2.27,;15.24,2.24,;15.99,.9,;15.2,-.42,;13.66,-.4,;12.91,.95,;11.37,.98,;10.58,-.34,;10.62,2.32,;15.94,-1.77,;17.48,-1.8,;15.15,-3.09,;13.61,-3.06,;15.9,-4.44,;15.1,-5.76,;15.85,-7.1,;15.06,-8.42,;15.8,-9.77,;13.52,-8.4,;7.34,7.74,;6.25,8.83,;8.6,8.63,;5.66,7,;5.66,8.54,;4.59,5.71,;4.37,6.26,)|
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
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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3.35n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374601
PNG
(CHEMBL408003 | US9604926, Compound CM-135 | US9724...)
Show SMILES C(CCN1CCN(CC1)C1CCCCC1)CSc1nc2ccccc2o1
Show InChI InChI=1S/C21H31N3OS/c1-2-8-18(9-3-1)24-15-13-23(14-16-24)12-6-7-17-26-21-22-19-10-4-5-11-20(19)25-21/h4-5,10-11,18H,1-3,6-9,12-17H2
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3.37n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006222
PNG
((1S,2R,5R)-5-(6-Amino-purin-9-yl)-3-hydroxymethyl-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C=C(CO)[C@@H](O)[C@H]1O |r,t:13|
Show InChI InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h1,3-4,6,8-9,17-19H,2H2,(H2,12,13,14)/t6-,8-,9+/m1/s1
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3.80n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition against bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase


J Med Chem 31: 1729-38 (1988)


BindingDB Entry DOI: 10.7270/Q2HM5920
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006222
PNG
((1S,2R,5R)-5-(6-Amino-purin-9-yl)-3-hydroxymethyl-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C=C(CO)[C@@H](O)[C@H]1O |r,t:13|
Show InChI InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h1,3-4,6,8-9,17-19H,2H2,(H2,12,13,14)/t6-,8-,9+/m1/s1
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3.80n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Time course of inactivation of bovine liver S-adenosyl-homocysteine hydrolase


J Med Chem 31: 500-3 (1988)


BindingDB Entry DOI: 10.7270/Q28P61Q3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50353844
PNG
(CHEMBL270341 | US9604926, Compound CM-145 | US9724...)
Show SMILES O=c1sc2ccccc2n1CCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C21H31N3OS/c25-21-24(19-10-4-5-11-20(19)26-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h4-5,10-11,18H,1-3,6-9,12-17H2
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4.17n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374603
PNG
(CHEMBL272610 | US9604926, Compound SN-48 | US97244...)
Show SMILES O=c1oc2ccccc2n1CCCCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C23H35N3O2/c27-23-26(21-12-6-7-13-22(21)28-23)15-9-2-1-8-14-24-16-18-25(19-17-24)20-10-4-3-5-11-20/h6-7,12-13,20H,1-5,8-11,14-19H2
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4.60n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374607
PNG
(CHEMBL271975 | US9604926, Compound SN-97 | US97244...)
Show SMILES O=c1sc2ccccc2n1CCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C19H27N3OS/c23-19-22(17-8-4-5-9-18(17)24-19)15-12-20-10-13-21(14-11-20)16-6-2-1-3-7-16/h4-5,8-9,16H,1-3,6-7,10-15H2
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4.66n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374595
PNG
(CHEMBL272854 | US9604926, Compound CM-372 | US9724...)
Show SMILES S=c1oc2ccccc2n1CCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C21H31N3OS/c26-21-24(19-10-4-5-11-20(19)25-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h4-5,10-11,18H,1-3,6-9,12-17H2
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4.90n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374596
PNG
(CHEMBL406081 | US9724435, Compound SN-99)
Show SMILES O=c1sc2ccccc2n1CCCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C22H33N3OS/c26-22-25(20-11-5-6-12-21(20)27-22)14-8-2-7-13-23-15-17-24(18-16-23)19-9-3-1-4-10-19/h5-6,11-12,19H,1-4,7-10,13-18H2
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4.98n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374606
PNG
(CHEMBL405925 | US9604926, Compound CM-124 | US9724...)
Show SMILES O=c1oc2ccccc2n1CCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C20H29N3O2/c24-20-23(18-9-4-5-10-19(18)25-20)12-6-11-21-13-15-22(16-14-21)17-7-2-1-3-8-17/h4-5,9-10,17H,1-3,6-8,11-16H2
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5.22n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374605
PNG
(CHEMBL273084 | US9604926, Compound SN-99 | US97244...)
Show SMILES O=c1sc2ccccc2n1CCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C20H29N3OS/c24-20-23(18-9-4-5-10-19(18)25-20)12-6-11-21-13-15-22(16-14-21)17-7-2-1-3-8-17/h4-5,9-10,17H,1-3,6-8,11-16H2
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5.61n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374602
PNG
(CHEMBL272608 | US9604926, Compound SN-102 | US9724...)
Show SMILES O=c1sc2ccccc2n1CCCCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C23H35N3OS/c27-23-26(21-12-6-7-13-22(21)28-23)15-9-2-1-8-14-24-16-18-25(19-17-24)20-10-4-3-5-11-20/h6-7,12-13,20H,1-5,8-11,14-19H2
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6.55n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374599
PNG
(CHEMBL269876 | US9604926, Compound CM-129 | US9724...)
Show SMILES O=c1oc2ccccc2n1CCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C19H27N3O2/c23-19-22(17-8-4-5-9-18(17)24-19)15-12-20-10-13-21(14-11-20)16-6-2-1-3-7-16/h4-5,8-9,16H,1-3,6-7,10-15H2
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6.90n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Neurotensin receptor 2


(Rattus norvegicus)
BDBM85050
PNG
(CAS_184162-64-9 | SR 142948A | SR142948 | SR142948...)
Show SMILES [H]C12CC3([H])CC([H])(C1)C(NC(=O)c1cc(-c4c(OC)cccc4OC)n(n1)-c1ccc(cc1C(C)C)C(=O)N(C)CCCN(C)C)(C(O)=O)C([H])(C2)C3 |TLB:8:6:53:1.52.2,8:1:6.9.5:53,10:9:3.5.53:1.8.52,THB:47:9:3.5.53:1.8.52,47:9:53:1.52.2,2:1:9:3.5.53,10:9:53:1.52.2,(4.26,2.59,;4.59,4.1,;3.08,4.03,;4.37,4.77,;5.38,3.61,;5.66,4.3,;6.94,4.77,;8.42,4.31,;5.99,3.36,;6.94,6.26,;8.48,6.12,;9.13,4.73,;8.25,3.46,;10.66,4.59,;11.67,5.75,;13.09,5.15,;14.41,5.94,;15.76,5.2,;16.31,3.76,;17.83,3.52,;17.08,5.99,;17.05,7.53,;15.7,8.28,;14.38,7.48,;13.04,8.23,;13.01,9.77,;12.96,3.62,;11.46,3.27,;13.7,2.27,;15.24,2.24,;15.99,.9,;15.2,-.42,;13.66,-.4,;12.91,.95,;11.37,.98,;10.58,-.34,;10.62,2.32,;15.94,-1.77,;17.48,-1.8,;15.15,-3.09,;13.61,-3.06,;15.9,-4.44,;15.1,-5.76,;15.85,-7.1,;15.06,-8.42,;15.8,-9.77,;13.52,-8.4,;7.34,7.74,;6.25,8.83,;8.6,8.63,;5.66,7,;5.66,8.54,;4.59,5.71,;4.37,6.26,)|
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
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374604
PNG
(CHEMBL406082 | US9604926, Compound CM-126 | US9724...)
Show SMILES O=c1oc2ccccc2n1CCCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C22H33N3O2/c26-22-25(20-11-5-6-12-21(20)27-22)14-8-2-7-13-23-15-17-24(18-16-23)19-9-3-1-4-10-19/h5-6,11-12,19H,1-4,7-10,13-18H2
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10.6n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50374597
PNG
(CHEMBL271772 | US9604926, Compound CM-121 | US9724...)
Show SMILES O=c1oc2ccccc2n1CCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C21H31N3O2/c25-21-24(19-10-4-5-11-20(19)26-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h4-5,10-11,18H,1-3,6-9,12-17H2
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11.3n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50326165
PNG
(CHEMBL1241315 | oxalylaminobenzoic acid)
Show SMILES CCc1cc(C[C@H]2NC(=O)CN(CCCCOc3cccc(O)c3C(=O)OC)C2=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O |r|
Show InChI InChI=1S/C34H35N3O11/c1-3-21-17-20(13-14-24(21)37(31(41)33(44)45)25-10-5-4-9-22(25)32(42)43)18-23-30(40)36(19-28(39)35-23)15-6-7-16-48-27-12-8-11-26(38)29(27)34(46)47-2/h4-5,8-14,17,23,38H,3,6-7,15-16,18-19H2,1-2H3,(H,35,39)(H,42,43)(H,44,45)/t23-/m1/s1
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18n/an/an/an/an/an/an/an/a



Glenmark Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B after 30 mins by spectrophotometry


Eur J Med Chem 45: 3709-18 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.020
BindingDB Entry DOI: 10.7270/Q24Q7V6S
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM13976
PNG
(Aminobenzoic acid analog 5 | CHEMBL116605)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H37N3O11/c1-4-22-18-21(14-15-25(22)37(31(41)33(44)45)26-11-6-5-10-23(26)32(42)43)19-24(36-20(2)38)30(40)35-16-7-8-17-48-28-13-9-12-27(39)29(28)34(46)47-3/h5-6,9-15,18,24,39H,4,7-8,16-17,19H2,1-3H3,(H,35,40)(H,36,38)(H,42,43)(H,44,45)
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18n/an/an/an/an/an/an/an/a



Glenmark Research Center

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Eur J Med Chem 44: 3147-57 (2009)


Article DOI: 10.1016/j.ejmech.2009.03.009
BindingDB Entry DOI: 10.7270/Q2FJ2GTG
More data for this
Ligand-Target Pair
Neurotensin receptor 2


(Rattus norvegicus)
BDBM50130880
PNG
(CHEMBL407196 | NT(1-13) | neurotensin | pGlu-Leu-T...)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6](=O)-[#7]-1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/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-/m0/s1
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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
Neurotensin receptor 1


(Rattus norvegicus)
BDBM50041427
PNG
(CHEMBL3356853)
Show SMILES COc1cccc(OC)c1-c1nc(nc2ccc(Cl)cc12)C(=O)NC1(CCCCC1)C(O)=O |(41.35,-22.47,;42.69,-23.24,;42.69,-24.79,;41.36,-25.56,;41.36,-27.11,;42.7,-27.88,;44.04,-27.1,;45.37,-27.87,;45.38,-29.42,;44.03,-25.55,;45.36,-24.78,;46.7,-25.55,;48.03,-24.77,;48.03,-23.23,;46.67,-22.47,;46.66,-20.94,;45.33,-20.18,;44.01,-20.96,;42.66,-20.21,;44.02,-22.47,;45.35,-23.24,;49.37,-25.54,;49.38,-27.08,;50.71,-24.76,;52.04,-25.53,;53.38,-26.3,;54.7,-25.53,;54.71,-23.99,;53.38,-23.22,;52.04,-23.99,;52.05,-27.08,;50.72,-27.85,;53.39,-27.84,)|
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)
BDBM50041429
PNG
(CHEMBL3356854)
Show SMILES COc1cccc(OC)c1-c1nc(nc2ccc(Cl)cc12)C(=O)N[C@@H](CC(C)C)C(O)=O |r,wU:24.27,(2.86,-22.1,;4.19,-22.87,;4.2,-24.41,;2.87,-25.18,;2.87,-26.72,;4.2,-27.49,;5.54,-26.72,;6.87,-27.49,;6.87,-29.03,;5.53,-25.17,;6.86,-24.4,;8.19,-25.17,;9.52,-24.39,;9.52,-22.85,;8.17,-22.09,;8.16,-20.57,;6.83,-19.81,;5.51,-20.59,;4.17,-19.84,;5.52,-22.09,;6.85,-22.87,;10.86,-25.16,;10.87,-26.7,;12.19,-24.38,;13.53,-25.15,;14.86,-24.38,;16.2,-25.14,;17.53,-24.37,;16.2,-26.68,;13.54,-26.69,;12.2,-27.47,;14.87,-27.46,)|
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)
BDBM50041428
PNG
(CHEMBL3356855)
Show SMILES COc1cccc(OC)c1-c1nc(nc2ccc(Cl)cc12)C(=O)N[C@@H](C1CCCCC1)C(O)=O |r,wU:24.27,(22.57,-23.73,;23.91,-24.49,;23.91,-26.03,;22.58,-26.8,;22.58,-28.35,;23.92,-29.12,;25.25,-28.35,;26.59,-29.11,;26.59,-30.65,;25.25,-26.8,;26.57,-26.02,;27.91,-26.79,;29.24,-26.02,;29.24,-24.48,;27.88,-23.72,;27.87,-22.19,;26.55,-21.44,;25.22,-22.22,;23.88,-21.46,;25.24,-23.72,;26.57,-24.49,;30.58,-26.78,;30.58,-28.32,;31.91,-26.01,;33.24,-26.77,;34.58,-26,;35.91,-26.77,;37.24,-26.01,;37.24,-24.46,;35.91,-23.69,;34.57,-24.47,;33.25,-28.32,;31.92,-29.09,;34.59,-29.08,)|
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
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50405655
PNG
(CHEMBL147260)
Show SMILES Nc1nccc2n(cnc12)C1C=C[C@@H](O)[C@H]1O |c:13|
Show InChI InChI=1S/C11H12N4O2/c12-11-9-6(3-4-13-11)15(5-14-9)7-1-2-8(16)10(7)17/h1-5,7-8,10,16-17H,(H2,12,13)/t7?,8-,10+/m1/s1
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35n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Time course of inactivation of bovine liver S-adenosyl-homocysteine hydrolase


J Med Chem 31: 500-3 (1988)


BindingDB Entry DOI: 10.7270/Q28P61Q3
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006215
PNG
((1'R,2'S,3'R)-9-(2',3'-dihydroxycyclopent-4'-enyl)...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C=C[C@@H](O)[C@H]1O |c:13|
Show InChI InChI=1S/C10H11N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h1-6,8,16-17H,(H2,11,12,13)/t5-,6-,8+/m1/s1
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41n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Time course of inactivation of bovine liver S-adenosyl-homocysteine hydrolase


J Med Chem 31: 500-3 (1988)


BindingDB Entry DOI: 10.7270/Q28P61Q3
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50326165
PNG
(CHEMBL1241315 | oxalylaminobenzoic acid)
Show SMILES CCc1cc(C[C@H]2NC(=O)CN(CCCCOc3cccc(O)c3C(=O)OC)C2=O)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O |r|
Show InChI InChI=1S/C34H35N3O11/c1-3-21-17-20(13-14-24(21)37(31(41)33(44)45)25-10-5-4-9-22(25)32(42)43)18-23-30(40)36(19-28(39)35-23)15-6-7-16-48-27-12-8-11-26(38)29(27)34(46)47-2/h4-5,8-14,17,23,38H,3,6-7,15-16,18-19H2,1-2H3,(H,35,39)(H,42,43)(H,44,45)/t23-/m1/s1
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65n/an/an/an/an/an/an/an/a



Glenmark Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TCPTP after 30 mins by spectrophotometry


Eur J Med Chem 45: 3709-18 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.020
BindingDB Entry DOI: 10.7270/Q24Q7V6S
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13976
PNG
(Aminobenzoic acid analog 5 | CHEMBL116605)
Show SMILES CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(O)=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C34H37N3O11/c1-4-22-18-21(14-15-25(22)37(31(41)33(44)45)26-11-6-5-10-23(26)32(42)43)19-24(36-20(2)38)30(40)35-16-7-8-17-48-28-13-9-12-27(39)29(28)34(46)47-3/h5-6,9-15,18,24,39H,4,7-8,16-17,19H2,1-3H3,(H,35,40)(H,36,38)(H,42,43)(H,44,45)
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65n/an/an/an/an/an/an/an/a



Glenmark Research Center

Curated by ChEMBL


Assay Description
Inhibition of TCPTP


Eur J Med Chem 44: 3147-57 (2009)


Article DOI: 10.1016/j.ejmech.2009.03.009
BindingDB Entry DOI: 10.7270/Q2FJ2GTG
More data for this
Ligand-Target Pair
Neurotensin receptor 2


(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 |r,wU:24.27,(2.86,-22.1,;4.19,-22.87,;4.2,-24.41,;2.87,-25.18,;2.87,-26.72,;4.2,-27.49,;5.54,-26.72,;6.87,-27.49,;6.87,-29.03,;5.53,-25.17,;6.86,-24.4,;8.19,-25.17,;9.52,-24.39,;9.52,-22.85,;8.17,-22.09,;8.16,-20.57,;6.83,-19.81,;5.51,-20.59,;4.17,-19.84,;5.52,-22.09,;6.85,-22.87,;10.86,-25.16,;10.87,-26.7,;12.19,-24.38,;13.53,-25.15,;14.86,-24.38,;16.2,-25.14,;17.53,-24.37,;16.2,-26.68,;13.54,-26.69,;12.2,-27.47,;14.87,-27.46,)|
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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88n/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
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50023889
PNG
(5-(4-Amino-imidazo[4,5-c]pyridin-1-yl)-pent-3-ene-...)
Show SMILES Nc1nccc2n(C\C=C/[C@@H](O)CO)cnc12
Show InChI InChI=1S/C11H14N4O2/c12-11-10-9(3-4-13-11)15(7-14-10)5-1-2-8(17)6-16/h1-4,7-8,16-17H,5-6H2,(H2,12,13)/b2-1-/t8-/m1/s1
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90n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition against bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase


J Med Chem 31: 1729-38 (1988)


BindingDB Entry DOI: 10.7270/Q2HM5920
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50023879
PNG
(2-[2-(6-Amino-purin-9-yl)-ethylidene]-propane-1,3-...)
Show SMILES [#7]-c1ncnc2n(-[#6]\[#6]=[#6](/[#6]-[#8])-[#6]-[#8])cnc12
Show InChI InChI=1S/C10H13N5O2/c11-9-8-10(13-5-12-9)15(6-14-8)2-1-7(3-16)4-17/h1,5-6,16-17H,2-4H2,(H2,11,12,13)
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110n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition against bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase


J Med Chem 31: 1729-38 (1988)


BindingDB Entry DOI: 10.7270/Q2HM5920
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50011148
PNG
((Z)-4-(6-Amino-purin-9-yl)-but-2-en-1-ol | 4-(6-Am...)
Show SMILES Nc1ncnc2n(C\C=C/CO)cnc12
Show InChI InChI=1S/C9H11N5O/c10-8-7-9(12-5-11-8)14(6-13-7)3-1-2-4-15/h1-2,5-6,15H,3-4H2,(H2,10,11,12)/b2-1-
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125n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition against bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase


J Med Chem 31: 1729-38 (1988)


BindingDB Entry DOI: 10.7270/Q2HM5920
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50023885
PNG
(4-(4-Amino-imidazo[4,5-c]pyridin-1-yl)-but-2-yn-1-...)
Show SMILES Nc1nccc2n(CC#CCO)cnc12
Show InChI InChI=1S/C10H10N4O/c11-10-9-8(3-4-12-10)14(7-13-9)5-1-2-6-15/h3-4,7,15H,5-6H2,(H2,11,12)
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160n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition against bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase


J Med Chem 31: 1729-38 (1988)


BindingDB Entry DOI: 10.7270/Q2HM5920
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50023886
PNG
(2-[2-(4-Amino-imidazo[4,5-c]pyridin-1-yl)-ethylide...)
Show SMILES [#7]-c1nccc2n(-[#6]\[#6]=[#6](/[#6]-[#8])-[#6]-[#8])cnc12
Show InChI InChI=1S/C11H14N4O2/c12-11-10-9(1-3-13-11)15(7-14-10)4-2-8(5-16)6-17/h1-3,7,16-17H,4-6H2,(H2,12,13)
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166n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition against bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase


J Med Chem 31: 1729-38 (1988)


BindingDB Entry DOI: 10.7270/Q2HM5920
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50023887
PNG
(4-(6-Amino-purin-9-yl)-2-methyl-but-2-en-1-ol | CH...)
Show SMILES C\C(CO)=C\Cn1cnc2c(N)ncnc12
Show InChI InChI=1S/C10H13N5O/c1-7(4-16)2-3-15-6-14-8-9(11)12-5-13-10(8)15/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13)/b7-2-
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170n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition against bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase


J Med Chem 31: 1729-38 (1988)


BindingDB Entry DOI: 10.7270/Q2HM5920
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50023882
PNG
(5-(6-Amino-purin-9-yl)-pent-3-ene-1,2-diol | CHEMB...)
Show SMILES Nc1ncnc2n(C\C=C/[C@@H](O)CO)cnc12
Show InChI InChI=1S/C10H13N5O2/c11-9-8-10(13-5-12-9)15(6-14-8)3-1-2-7(17)4-16/h1-2,5-7,16-17H,3-4H2,(H2,11,12,13)/b2-1-/t7-/m1/s1
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200n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition against bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase


J Med Chem 31: 1729-38 (1988)


BindingDB Entry DOI: 10.7270/Q2HM5920
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50023877
PNG
(4-(4-Amino-imidazo[4,5-c]pyridin-1-yl)-but-2-en-1-...)
Show SMILES Nc1nccc2n(C\C=C/CO)cnc12
Show InChI InChI=1S/C10H12N4O/c11-10-9-8(3-4-12-10)14(7-13-9)5-1-2-6-15/h1-4,7,15H,5-6H2,(H2,11,12)/b2-1-
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200n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition against bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase


J Med Chem 31: 1729-38 (1988)


BindingDB Entry DOI: 10.7270/Q2HM5920
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50011180
PNG
(4-(6-Amino-purin-9-yl)-but-2-en-1-ol | CHEMBL49917)
Show SMILES Nc1ncnc2n(C\C=C\CO)cnc12
Show InChI InChI=1S/C9H11N5O/c10-8-7-9(12-5-11-8)14(6-13-7)3-1-2-4-15/h1-2,5-6,15H,3-4H2,(H2,10,11,12)/b2-1+
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330n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition against bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase


J Med Chem 31: 1729-38 (1988)


BindingDB Entry DOI: 10.7270/Q2HM5920
More data for this
Ligand-Target Pair
Neurotensin receptor 2


(Rattus norvegicus)
BDBM50041428
PNG
(CHEMBL3356855)
Show SMILES COc1cccc(OC)c1-c1nc(nc2ccc(Cl)cc12)C(=O)N[C@@H](C1CCCCC1)C(O)=O |r,wU:24.27,(22.57,-23.73,;23.91,-24.49,;23.91,-26.03,;22.58,-26.8,;22.58,-28.35,;23.92,-29.12,;25.25,-28.35,;26.59,-29.11,;26.59,-30.65,;25.25,-26.8,;26.57,-26.02,;27.91,-26.79,;29.24,-26.02,;29.24,-24.48,;27.88,-23.72,;27.87,-22.19,;26.55,-21.44,;25.22,-22.22,;23.88,-21.46,;25.24,-23.72,;26.57,-24.49,;30.58,-26.78,;30.58,-28.32,;31.91,-26.01,;33.24,-26.77,;34.58,-26,;35.91,-26.77,;37.24,-26.01,;37.24,-24.46,;35.91,-23.69,;34.57,-24.47,;33.25,-28.32,;31.92,-29.09,;34.59,-29.08,)|
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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474n/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
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50023884
PNG
(4-(6-Amino-purin-9-yl)-2-methyl-but-2-en-1-ol | CH...)
Show SMILES C\C(CO)=C/Cn1cnc2c(N)ncnc12
Show InChI InChI=1S/C10H13N5O/c1-7(4-16)2-3-15-6-14-8-9(11)12-5-13-10(8)15/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13)/b7-2+
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500n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition against bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase


J Med Chem 31: 1729-38 (1988)


BindingDB Entry DOI: 10.7270/Q2HM5920
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))
BDBM50183344
PNG
(CHEMBL3818101)
Show SMILES COc1cccc(OC)c1-c1cc(nn1-c1ccc(F)cc1)C(=O)N[C@@H](CC(C)C)CC(O)=O |r,wU:25.28,(2.66,2.78,;2.67,1.54,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;,-1.54,;-0,-3.08,;-1.07,-3.7,;1.33,-.77,;2.67,-1.54,;2.81,-3.06,;4.31,-3.38,;5.09,-2.05,;4.06,-.91,;4.37,.6,;3.31,1.71,;3.74,3.19,;5.24,3.56,;5.58,4.74,;6.3,2.44,;5.87,.96,;4.93,-4.79,;6.16,-4.92,;4.02,-6.03,;4.65,-7.44,;6.18,-7.61,;6.8,-9.02,;8.02,-9.16,;6.07,-10.02,;3.74,-8.69,;4.36,-10.1,;5.58,-10.23,;3.63,-11.09,)|
Show InChI InChI=1/C25H28FN3O5/c1-15(2)12-17(13-23(30)31)27-25(32)19-14-20(24-21(33-3)6-5-7-22(24)34-4)29(28-19)18-10-8-16(26)9-11-18/h5-11,14-15,17H,12-13H2,1-4H3,(H,27,32)(H,30,31)/t17-/s2
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600n/an/an/an/an/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Displacement of [125I]-apelin13 from human APJ receptor expressed in CHOK1 cell membranes after 2 hrs by scintillation counting


Bioorg Med Chem 24: 3758-70 (2016)


BindingDB Entry DOI: 10.7270/Q2MS3VPK
More data for this
Ligand-Target Pair
Neurotensin receptor 2


(Rattus norvegicus)
BDBM50041427
PNG
(CHEMBL3356853)
Show SMILES COc1cccc(OC)c1-c1nc(nc2ccc(Cl)cc12)C(=O)NC1(CCCCC1)C(O)=O |(41.35,-22.47,;42.69,-23.24,;42.69,-24.79,;41.36,-25.56,;41.36,-27.11,;42.7,-27.88,;44.04,-27.1,;45.37,-27.87,;45.38,-29.42,;44.03,-25.55,;45.36,-24.78,;46.7,-25.55,;48.03,-24.77,;48.03,-23.23,;46.67,-22.47,;46.66,-20.94,;45.33,-20.18,;44.01,-20.96,;42.66,-20.21,;44.02,-22.47,;45.35,-23.24,;49.37,-25.54,;49.38,-27.08,;50.71,-24.76,;52.04,-25.53,;53.38,-26.3,;54.7,-25.53,;54.71,-23.99,;53.38,-23.22,;52.04,-23.99,;52.05,-27.08,;50.72,-27.85,;53.39,-27.84,)|
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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959n/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
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50367765
PNG
(CHEMBL1794978)
Show SMILES Nc1ncnc2n(C\C=C(/CO)[C@@H](O)CO)cnc12
Show InChI InChI=1S/C11H15N5O3/c12-10-9-11(14-5-13-10)16(6-15-9)2-1-7(3-17)8(19)4-18/h1,5-6,8,17-19H,2-4H2,(H2,12,13,14)/b7-1+/t8-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition against bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase


J Med Chem 31: 1729-38 (1988)


BindingDB Entry DOI: 10.7270/Q2HM5920
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50374598
PNG
(CHEMBL272603 | US9604926, Compound CM-156 | US9724...)
Show SMILES S=c1sc2ccccc2n1CCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C21H31N3S2/c25-21-24(19-10-4-5-11-20(19)26-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h4-5,10-11,18H,1-3,6-9,12-17H2
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1.04E+3n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H](-)-sulpiride from dopamine D2 receptor in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM50374598
PNG
(CHEMBL272603 | US9604926, Compound CM-156 | US9724...)
Show SMILES S=c1sc2ccccc2n1CCCCN1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C21H31N3S2/c25-21-24(19-10-4-5-11-20(19)26-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h4-5,10-11,18H,1-3,6-9,12-17H2
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1.18E+3n/an/an/an/an/an/an/an/a



The University of Mississippi

Curated by PDSP Ki Database


Assay Description
Displacement of [3H]WIN-35428 from dopamine transporter in rat brain homogenate


J Med Chem 51: 1482-6 (2008)


Article DOI: 10.1021/jm701357m
BindingDB Entry DOI: 10.7270/Q2736RTZ
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))
BDBM50183341
PNG
(CHEMBL3817879)
Show SMILES COc1cccc(OC)c1-c1cc(nn1-c1ccc(F)cc1)C(=O)N[C@@H](CCC1CCCCC1)CC(O)=O |r,wD:25.28,(2.66,2.78,;2.67,1.54,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;,-1.54,;-0,-3.08,;-1.07,-3.7,;1.33,-.77,;2.67,-1.54,;2.81,-3.06,;4.31,-3.38,;5.09,-2.05,;4.06,-.91,;4.37,.6,;3.31,1.71,;3.74,3.19,;5.24,3.56,;5.58,4.74,;6.3,2.44,;5.87,.96,;4.93,-4.79,;6.16,-4.92,;4.02,-6.03,;4.65,-7.44,;3.74,-8.69,;4.36,-10.1,;3.45,-11.34,;4.07,-12.75,;3.16,-13.99,;1.63,-13.82,;1.01,-12.41,;1.92,-11.17,;6.18,-7.61,;6.8,-9.02,;6.07,-10.02,;8.02,-9.16,)|
Show InChI InChI=1/C29H34FN3O5/c1-37-25-9-6-10-26(38-2)28(25)24-18-23(32-33(24)22-15-12-20(30)13-16-22)29(36)31-21(17-27(34)35)14-11-19-7-4-3-5-8-19/h6,9-10,12-13,15-16,18-19,21H,3-5,7-8,11,14,17H2,1-2H3,(H,31,36)(H,34,35)/t21-/s2
PDB

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PC cid
PC sid
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1.30E+3n/an/an/an/an/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Displacement of [125I]-apelin13 from human APJ receptor expressed in CHOK1 cell membranes after 2 hrs by scintillation counting


Bioorg Med Chem 24: 3758-70 (2016)


BindingDB Entry DOI: 10.7270/Q2MS3VPK
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens (Human))
BDBM50183343
PNG
(CHEMBL3818506)
Show SMILES COc1cccc(OC)c1-c1cc(nn1-c1ccc(F)cc1)C(=O)N[C@H](CC(O)=O)C1CCCCC1 |r,wD:25.32,(2.66,2.78,;2.67,1.54,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;,-1.54,;-0,-3.08,;-1.07,-3.7,;1.33,-.77,;2.67,-1.54,;2.81,-3.06,;4.31,-3.38,;5.09,-2.05,;4.06,-.91,;4.37,.6,;3.31,1.71,;3.74,3.19,;5.24,3.56,;5.58,4.74,;6.3,2.44,;5.87,.96,;4.93,-4.79,;6.16,-4.92,;4.02,-6.03,;4.65,-7.44,;6.18,-7.61,;7.09,-6.36,;6.59,-5.24,;8.31,-6.49,;3.74,-8.69,;4.36,-10.1,;3.44,-11.34,;1.91,-11.17,;1.29,-9.76,;2.21,-8.52,)|
Show InChI InChI=1/C27H30FN3O5/c1-35-23-9-6-10-24(36-2)26(23)22-15-21(30-31(22)19-13-11-18(28)12-14-19)27(34)29-20(16-25(32)33)17-7-4-3-5-8-17/h6,9-15,17,20H,3-5,7-8,16H2,1-2H3,(H,29,34)(H,32,33)/t20-/s2
PDB

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UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
PubMed
1.40E+3n/an/an/an/an/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Displacement of [125I]-apelin13 from human APJ receptor expressed in CHOK1 cell membranes after 2 hrs by scintillation counting


Bioorg Med Chem 24: 3758-70 (2016)


BindingDB Entry DOI: 10.7270/Q2MS3VPK
More data for this
Ligand-Target Pair
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