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Compile Data Set for Download or QSAR

Found 444 hits with Last Name = 'michelson' and Initial = 'sr'   
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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0.0620n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of Wild-type protease


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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0.0620n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of Wild-type protease


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366785
PNG
(NELFINAVIR)
Show SMILES Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26+,27-,29+/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of Wild-type protease


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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0.240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of Wild-type protease


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10884
PNG
((2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H...)
Show SMILES CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1
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0.280n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)


J Med Chem 37: 240-7 (1994)


BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012229
PNG
(5-Thiomorpholin-4-ylmethyl-thieno[2,3-b]thiophene-...)
Show SMILES NS(=O)(=O)c1cc2cc(CN3CCSCC3)sc2s1
Show InChI InChI=1S/C11H14N2O2S4/c12-19(14,15)10-6-8-5-9(17-11(8)18-10)7-13-1-3-16-4-2-13/h5-6H,1-4,7H2,(H2,12,14,15)
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0.440n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50077035
PNG
(1-(1-{2-[4-Morpholin-4-yl-2-(2,2,2-trifluoro-ethox...)
Show SMILES FC(F)(F)COc1cc(ccc1CC(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12)N1CCOCC1
Show InChI InChI=1S/C27H30F3N3O5/c28-27(29,30)18-38-24-16-22(31-11-13-36-14-12-31)6-5-19(24)15-25(34)32-9-7-21(8-10-32)33-23-4-2-1-3-20(23)17-37-26(33)35/h1-6,16,21H,7-15,17-18H2
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for rat uterine oxytocin receptor (rOTr)


Bioorg Med Chem Lett 9: 1311-6 (1999)


BindingDB Entry DOI: 10.7270/Q23N22K9
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50124914
PNG
(CHEMBL161180 | N-(3,5-Dichloro-benzyl)-4-trifluoro...)
Show SMILES NC(=NCc1cc(Cl)cc(Cl)c1)c1ccc(OC(F)(F)F)cc1 |w:2.2|
Show InChI InChI=1S/C15H11Cl2F3N2O/c16-11-5-9(6-12(17)7-11)8-22-14(21)10-1-3-13(4-2-10)23-15(18,19)20/h1-7H,8H2,(H2,21,22)
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of NMDA receptor-specific [3H]-ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells


Bioorg Med Chem Lett 13: 697-700 (2003)


BindingDB Entry DOI: 10.7270/Q2FX78TP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50017725
PNG
((S)-4-Isobutylamino-7,7-dioxo-4,5,6,7-tetrahydro-7...)
Show SMILES CC(C)CNC1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)


J Med Chem 37: 240-7 (1994)


BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50041029
PNG
((S)-4-Isobutylamino-7,7-dioxo-4,5,6,7-tetrahydro-7...)
Show SMILES CC(C)CN[C@H]1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)/t9-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)


J Med Chem 37: 240-7 (1994)


BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50124885
PNG
((E)-N-(2-Methoxy-benzyl)-3-phenyl-acrylamidine | C...)
Show SMILES COc1ccccc1CN=C(N)C=Cc1ccccc1 |w:9.9,13.14|
Show InChI InChI=1S/C17H18N2O/c1-20-16-10-6-5-9-15(16)13-19-17(18)12-11-14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H2,18,19)
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0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of NMDA receptor-specific [3H]-ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells


Bioorg Med Chem Lett 13: 697-700 (2003)


BindingDB Entry DOI: 10.7270/Q2FX78TP
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50077032
PNG
(1-(1-{2-[4-(1-Acetyl-piperidin-4-yloxy)-2-(2,2,2-t...)
Show SMILES CC(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)OCc3ccccc23)c(OCC(F)(F)F)c1
Show InChI InChI=1S/C30H34F3N3O6/c1-20(37)34-14-10-24(11-15-34)42-25-7-6-21(27(17-25)41-19-30(31,32)33)16-28(38)35-12-8-23(9-13-35)36-26-5-3-2-4-22(26)18-40-29(36)39/h2-7,17,23-24H,8-16,18-19H2,1H3
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0.710n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for rat uterine oxytocin receptor (rOTr)


Bioorg Med Chem Lett 9: 1311-6 (1999)


BindingDB Entry DOI: 10.7270/Q23N22K9
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064709
PNG
(1-(1-{4-[1-(2-Ethyl-4,6-dimethyl-1-oxy-pyridin-3-y...)
Show SMILES CCc1c(CN2CCC(CC2)Oc2cc(OC)c(cc2F)C(=O)N2CCC(CC2)N2C(=O)OCc3ccccc23)c(C)cc(C)[n+]1[O-]
Show InChI InChI=1S/C36H43FN4O6/c1-5-31-29(23(2)18-24(3)41(31)44)21-38-14-12-27(13-15-38)47-34-20-33(45-4)28(19-30(34)37)35(42)39-16-10-26(11-17-39)40-32-9-7-6-8-25(32)22-46-36(40)43/h6-9,18-20,26-27H,5,10-17,21-22H2,1-4H3
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0.810n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064738
PNG
(1-(1-{5-Fluoro-2-methoxy-4-[1-(1-oxy-2-trifluorome...)
Show SMILES COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C(F)(F)F)CC2)c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C33H34F4N4O6/c1-45-28-18-29(47-24-10-13-38(14-11-24)19-21-6-4-12-40(44)30(21)33(35,36)37)26(34)17-25(28)31(42)39-15-8-23(9-16-39)41-27-7-3-2-5-22(27)20-46-32(41)43/h2-7,12,17-18,23-24H,8-11,13-16,19-20H2,1H3
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0.820n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50077035
PNG
(1-(1-{2-[4-Morpholin-4-yl-2-(2,2,2-trifluoro-ethox...)
Show SMILES FC(F)(F)COc1cc(ccc1CC(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12)N1CCOCC1
Show InChI InChI=1S/C27H30F3N3O5/c28-27(29,30)18-38-24-16-22(31-11-13-36-14-12-31)6-5-19(24)15-25(34)32-9-7-21(8-10-32)33-23-4-2-1-3-20(23)17-37-26(33)35/h1-6,16,21H,7-15,17-18H2
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0.860n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human oxytocin receptor


Bioorg Med Chem Lett 9: 1311-6 (1999)


BindingDB Entry DOI: 10.7270/Q23N22K9
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012211
PNG
(5-{[Bis-(2-methoxy-ethyl)-amino]-methyl}-thieno[3,...)
Show SMILES COCCN(CCOC)Cc1cc2sc(cc2s1)S(N)(=O)=O
Show InChI InChI=1S/C13H20N2O4S3/c1-18-5-3-15(4-6-19-2)9-10-7-11-12(20-10)8-13(21-11)22(14,16)17/h7-8H,3-6,9H2,1-2H3,(H2,14,16,17)
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0.950n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50043900
PNG
(3-{2-[Bis-(2-methoxy-ethyl)-amino]-ethyl}-4,4-diox...)
Show SMILES COCCN(CCOC)CCC1CNc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C14H25N3O6S3/c1-22-7-5-17(6-8-23-2)4-3-11-10-16-12-9-13(26(15,20)21)24-14(12)25(11,18)19/h9,11,16H,3-8,10H2,1-2H3,(H2,15,20,21)
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0.970n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)


J Med Chem 37: 240-7 (1994)


BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012231
PNG
(5-Morpholin-4-ylmethyl-thieno[2,3-b]thiophene-2-su...)
Show SMILES NS(=O)(=O)c1cc2cc(CN3CCOCC3)sc2s1
Show InChI InChI=1S/C11H14N2O3S3/c12-19(14,15)10-6-8-5-9(17-11(8)18-10)7-13-1-3-16-4-2-13/h5-6H,1-4,7H2,(H2,12,14,15)
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1n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012209
PNG
(5-{[Bis-(2-methoxy-ethyl)-amino]-methyl}-thieno[2,...)
Show SMILES COCCN(CCOC)Cc1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C13H20N2O4S3/c1-18-5-3-15(4-6-19-2)9-11-7-10-8-12(22(14,16)17)21-13(10)20-11/h7-8H,3-6,9H2,1-2H3,(H2,14,16,17)
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1n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50077041
PNG
(1-(1-{2-[4-(1-Cyclopropylmethyl-piperidin-4-yloxy)...)
Show SMILES FC(F)(F)COc1cc(OC2CCN(CC3CC3)CC2)ccc1CC(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C32H38F3N3O5/c33-32(34,35)21-42-29-18-27(43-26-11-13-36(14-12-26)19-22-5-6-22)8-7-23(29)17-30(39)37-15-9-25(10-16-37)38-28-4-2-1-3-24(28)20-41-31(38)40/h1-4,7-8,18,22,25-26H,5-6,9-17,19-21H2
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human oxytocin receptor


Bioorg Med Chem Lett 9: 1311-6 (1999)


BindingDB Entry DOI: 10.7270/Q23N22K9
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064735
PNG
(1-(1-{4-[1-(2,4-Dimethyl-1-oxy-pyridin-3-ylmethyl)...)
Show SMILES COc1cc(OC2CCN(Cc3c(C)cc[n+]([O-])c3C)CC2)ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C34H40N4O6/c1-23-10-19-37(41)24(2)30(23)21-35-15-13-27(14-16-35)44-28-8-9-29(32(20-28)42-3)33(39)36-17-11-26(12-18-36)38-31-7-5-4-6-25(31)22-43-34(38)40/h4-10,19-20,26-27H,11-18,21-22H2,1-3H3
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064734
PNG
(1-(1-{5-Fluoro-2-methoxy-4-[1-(2,4,6-trimethyl-1-o...)
Show SMILES COc1cc(OC2CCN(Cc3c(C)cc(C)[n+]([O-])c3C)CC2)c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C35H41FN4O6/c1-22-17-23(2)40(43)24(3)29(22)20-37-13-11-27(12-14-37)46-33-19-32(44-4)28(18-30(33)36)34(41)38-15-9-26(10-16-38)39-31-8-6-5-7-25(31)21-45-35(39)42/h5-8,17-19,26-27H,9-16,20-21H2,1-4H3
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064733
PNG
(1-(1-{5-Fluoro-2-methoxy-4-[1-(2-methyl-1-oxy-pyri...)
Show SMILES COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C)CC2)c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C33H37FN4O6/c1-22-23(7-5-13-37(22)41)20-35-14-11-26(12-15-35)44-31-19-30(42-2)27(18-28(31)34)32(39)36-16-9-25(10-17-36)38-29-8-4-3-6-24(29)21-43-33(38)40/h3-8,13,18-19,25-26H,9-12,14-17,20-21H2,1-2H3
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1.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50124909
PNG
(CHEMBL159744 | N-(3,5-Dimethyl-benzyl)-4-trifluoro...)
Show SMILES Cc1cc(C)cc(CN=C(N)c2ccc(OC(F)(F)F)cc2)c1 |w:8.7|
Show InChI InChI=1S/C17H17F3N2O/c1-11-7-12(2)9-13(8-11)10-22-16(21)14-3-5-15(6-4-14)23-17(18,19)20/h3-9H,10H2,1-2H3,(H2,21,22)
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1.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of NMDA receptor-specific [3H]-ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells


Bioorg Med Chem Lett 13: 697-700 (2003)


BindingDB Entry DOI: 10.7270/Q2FX78TP
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064719
PNG
(1-(1-{5-Fluoro-2-methoxy-4-[1-(1-oxy-4-trifluorome...)
Show SMILES COc1cc(OC2CCN(Cc3c[n+]([O-])ccc3C(F)(F)F)CC2)c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C33H34F4N4O6/c1-45-29-17-30(47-24-8-11-38(12-9-24)18-22-19-40(44)15-10-26(22)33(35,36)37)27(34)16-25(29)31(42)39-13-6-23(7-14-39)41-28-5-3-2-4-21(28)20-46-32(41)43/h2-5,10,15-17,19,23-24H,6-9,11-14,18,20H2,1H3
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1.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50077041
PNG
(1-(1-{2-[4-(1-Cyclopropylmethyl-piperidin-4-yloxy)...)
Show SMILES FC(F)(F)COc1cc(OC2CCN(CC3CC3)CC2)ccc1CC(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C32H38F3N3O5/c33-32(34,35)21-42-29-18-27(43-26-11-13-36(14-12-26)19-22-5-6-22)8-7-23(29)17-30(39)37-15-9-25(10-16-37)38-28-4-2-1-3-24(28)20-41-31(38)40/h1-4,7-8,18,22,25-26H,5-6,9-17,19-21H2
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1.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for rat uterine oxytocin receptor (rOTr)


Bioorg Med Chem Lett 9: 1311-6 (1999)


BindingDB Entry DOI: 10.7270/Q23N22K9
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50004551
PNG
(5-Morpholin-4-ylmethyl-thieno[2,3-b]furan-2-sulfon...)
Show SMILES NS(=O)(=O)c1cc2cc(CN3CCOCC3)sc2o1
Show InChI InChI=1S/C11H14N2O4S2/c12-19(14,15)10-6-8-5-9(18-11(8)17-10)7-13-1-3-16-4-2-13/h5-6H,1-4,7H2,(H2,12,14,15)
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1.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dansylamide at human carbonic anhydrase II


J Med Chem 35: 3027-33 (1992)


BindingDB Entry DOI: 10.7270/Q2GX49H7
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50043913
PNG
(3-(2-Hydroxy-ethyl)-4,4-dioxo-1,2,3,4-tetrahydro-4...)
Show SMILES NS(=O)(=O)c1cc2NCC(CCO)S(=O)(=O)c2s1
Show InChI InChI=1S/C8H12N2O5S3/c9-18(14,15)7-3-6-8(16-7)17(12,13)5(1-2-11)4-10-6/h3,5,10-11H,1-2,4H2,(H2,9,14,15)
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1.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)


J Med Chem 37: 240-7 (1994)


BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064741
PNG
(1-(1-{2-Methoxy-4-[1-(1-oxy-2-trifluoromethyl-pyri...)
Show SMILES COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C(F)(F)F)CC2)ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C33H35F3N4O6/c1-44-29-19-26(46-25-12-15-37(16-13-25)20-22-6-4-14-39(43)30(22)33(34,35)36)8-9-27(29)31(41)38-17-10-24(11-18-38)40-28-7-3-2-5-23(28)21-45-32(40)42/h2-9,14,19,24-25H,10-13,15-18,20-21H2,1H3
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50003252
PNG
(4-(4-Morpholin-4-ylmethyl-benzenesulfonyl)-thiophe...)
Show SMILES NS(=O)(=O)c1cc(cs1)S(=O)(=O)c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C15H18N2O5S3/c16-25(20,21)15-9-14(11-23-15)24(18,19)13-3-1-12(2-4-13)10-17-5-7-22-8-6-17/h1-4,9,11H,5-8,10H2,(H2,16,20,21)
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase II


J Med Chem 35: 3822-31 (1992)


BindingDB Entry DOI: 10.7270/Q2ZG6SV4
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50077037
PNG
(1-(1-{2-[4-(2-Morpholin-4-yl-ethoxy)-2-(2,2,2-trif...)
Show SMILES FC(F)(F)COc1cc(OCCN2CCOCC2)ccc1CC(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C29H34F3N3O6/c30-29(31,32)20-41-26-18-24(39-16-13-33-11-14-38-15-12-33)6-5-21(26)17-27(36)34-9-7-23(8-10-34)35-25-4-2-1-3-22(25)19-40-28(35)37/h1-6,18,23H,7-17,19-20H2
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human oxytocin receptor


Bioorg Med Chem Lett 9: 1311-6 (1999)


BindingDB Entry DOI: 10.7270/Q23N22K9
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50077032
PNG
(1-(1-{2-[4-(1-Acetyl-piperidin-4-yloxy)-2-(2,2,2-t...)
Show SMILES CC(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)OCc3ccccc23)c(OCC(F)(F)F)c1
Show InChI InChI=1S/C30H34F3N3O6/c1-20(37)34-14-10-24(11-15-34)42-25-7-6-21(27(17-25)41-19-30(31,32)33)16-28(38)35-12-8-23(9-13-35)36-26-5-3-2-4-22(26)18-40-29(36)39/h2-7,17,23-24H,8-16,18-19H2,1H3
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human oxytocin receptor


Bioorg Med Chem Lett 9: 1311-6 (1999)


BindingDB Entry DOI: 10.7270/Q23N22K9
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012227
PNG
(5-{[Bis-(1-methyl-2-oxo-ethyl)-amino]-methyl}-thie...)
Show SMILES CC(C=O)N(Cc1cc2cc(sc2s1)S(N)(=O)=O)C(C)C=O
Show InChI InChI=1S/C13H16N2O4S3/c1-8(6-16)15(9(2)7-17)5-11-3-10-4-12(22(14,18)19)21-13(10)20-11/h3-4,6-9H,5H2,1-2H3,(H2,14,18,19)
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1.49n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for in vitro binding affinity against human Carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064725
PNG
(1-(1-{4-[1-(2-Ethyl-4,6-dimethyl-1-oxy-pyridin-3-y...)
Show SMILES CCc1c(CN2CCC(CC2)Oc2ccc(C(=O)N3CCC(CC3)N3C(=O)OCc4ccccc34)c(OC)c2)c(C)cc(C)[n+]1[O-]
Show InChI InChI=1S/C36H44N4O6/c1-5-32-31(24(2)20-25(3)40(32)43)22-37-16-14-28(15-17-37)46-29-10-11-30(34(21-29)44-4)35(41)38-18-12-27(13-19-38)39-33-9-7-6-8-26(33)23-45-36(39)42/h6-11,20-21,27-28H,5,12-19,22-23H2,1-4H3
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1.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064736
PNG
(1-(1-{5-Fluoro-2-methoxy-4-[1-((S)-1-oxy-5,6,7,8-t...)
Show SMILES COc1cc(OC2CCN(CC2)[C@H]2CCCc3c2ccc[n+]3[O-])c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C35H39FN4O6/c1-44-32-21-33(46-25-13-18-37(19-14-25)30-9-4-10-31-26(30)7-5-15-39(31)43)28(36)20-27(32)34(41)38-16-11-24(12-17-38)40-29-8-3-2-6-23(29)22-45-35(40)42/h2-3,5-8,15,20-21,24-25,30H,4,9-14,16-19,22H2,1H3/t30-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012208
PNG
(5-{1-[[2-(2-Methoxy-ethoxy)-ethyl]-(2-methoxy-ethy...)
Show SMILES COCCOCCN(CCOC)C(C)c1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C16H26N2O5S3/c1-12(18(4-6-21-2)5-7-23-9-8-22-3)14-10-13-11-15(26(17,19)20)25-16(13)24-14/h10-12H,4-9H2,1-3H3,(H2,17,19,20)
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2n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012217
PNG
(5-Sulfamoyl-thieno[2,3-b]thiophene-2-carboxylic ac...)
Show SMILES CS(=O)CCNC(=O)c1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C10H12N2O4S4/c1-19(14)3-2-12-9(13)7-4-6-5-8(20(11,15)16)18-10(6)17-7/h4-5H,2-3H2,1H3,(H,12,13)(H2,11,15,16)
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2n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064717
PNG
(1-(1-{5-Fluoro-2-methoxy-4-[1-(1-oxy-5,6,7,8-tetra...)
Show SMILES COc1cc(OC2CCN(CC2)C2CCCc3c2ccc[n+]3[O-])c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C35H39FN4O6/c1-44-32-21-33(46-25-13-18-37(19-14-25)30-9-4-10-31-26(30)7-5-15-39(31)43)28(36)20-27(32)34(41)38-16-11-24(12-17-38)40-29-8-3-2-6-23(29)22-45-35(40)42/h2-3,5-8,15,20-21,24-25,30H,4,9-14,16-19,22H2,1H3
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012225
PNG
(5-[(2-Fluoro-ethylamino)-methyl]-thieno[2,3-b]thio...)
Show SMILES NS(=O)(=O)c1cc2cc(CNCCF)sc2s1
Show InChI InChI=1S/C9H11FN2O2S3/c10-1-2-12-5-7-3-6-4-8(17(11,13)14)16-9(6)15-7/h3-4,12H,1-2,5H2,(H2,11,13,14)
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2n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012232
PNG
(5-[(2-Methylsulfanyl-ethylamino)-methyl]-thieno[2,...)
Show SMILES CSCCNCc1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C10H14N2O2S4/c1-15-3-2-12-6-8-4-7-5-9(18(11,13)14)17-10(7)16-8/h4-5,12H,2-3,6H2,1H3,(H2,11,13,14)
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2n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
AVPR1A


(RAT)
BDBM50077032
PNG
(1-(1-{2-[4-(1-Acetyl-piperidin-4-yloxy)-2-(2,2,2-t...)
Show SMILES CC(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)OCc3ccccc23)c(OCC(F)(F)F)c1
Show InChI InChI=1S/C30H34F3N3O6/c1-20(37)34-14-10-24(11-15-34)42-25-7-6-21(27(17-25)41-19-30(31,32)33)16-28(38)35-12-8-23(9-13-35)36-26-5-3-2-4-22(26)18-40-29(36)39/h2-7,17,23-24H,8-16,18-19H2,1H3
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards rat liver Vasopressin V1a receptor by using functional assay


Bioorg Med Chem Lett 9: 1311-6 (1999)


BindingDB Entry DOI: 10.7270/Q23N22K9
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012207
PNG
(5-{[[2-(2-Methoxy-ethoxy)-ethyl]-(2-methoxy-ethyl)...)
Show SMILES COCCOCCN(CCOC)Cc1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C15H24N2O5S3/c1-20-5-3-17(4-6-22-8-7-21-2)11-13-9-12-10-14(25(16,18)19)24-15(12)23-13/h9-10H,3-8,11H2,1-2H3,(H2,16,18,19)
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2n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50077037
PNG
(1-(1-{2-[4-(2-Morpholin-4-yl-ethoxy)-2-(2,2,2-trif...)
Show SMILES FC(F)(F)COc1cc(OCCN2CCOCC2)ccc1CC(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C29H34F3N3O6/c30-29(31,32)20-41-26-18-24(39-16-13-33-11-14-38-15-12-33)6-5-21(26)17-27(36)34-9-7-23(8-10-34)35-25-4-2-1-3-22(25)19-40-28(35)37/h1-6,18,23H,7-17,19-20H2
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2.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for rat uterine oxytocin receptor (rOTr)


Bioorg Med Chem Lett 9: 1311-6 (1999)


BindingDB Entry DOI: 10.7270/Q23N22K9
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064737
PNG
(1-(1-{4-[1-(2-Ethyl-1-oxy-pyridin-3-ylmethyl)-pipe...)
Show SMILES CCc1c(CN2CCC(CC2)Oc2ccc(C(=O)N3CCC(CC3)N3C(=O)OCc4ccccc34)c(OC)c2)ccc[n+]1[O-]
Show InChI InChI=1S/C34H40N4O6/c1-3-30-24(8-6-16-37(30)41)22-35-17-14-27(15-18-35)44-28-10-11-29(32(21-28)42-2)33(39)36-19-12-26(13-20-36)38-31-9-5-4-7-25(31)23-43-34(38)40/h4-11,16,21,26-27H,3,12-15,17-20,22-23H2,1-2H3
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2.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50003246
PNG
(4-(3-Dimethylaminomethyl-4-hydroxy-benzenesulfonyl...)
Show SMILES CN(C)Cc1cc(ccc1O)S(=O)(=O)c1coc(c1)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O6S2/c1-15(2)7-9-5-10(3-4-12(9)16)22(17,18)11-6-13(21-8-11)23(14,19)20/h3-6,8,16H,7H2,1-2H3,(H2,14,19,20)
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2.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase II


J Med Chem 35: 3822-31 (1992)


BindingDB Entry DOI: 10.7270/Q2ZG6SV4
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064740
PNG
(1-(1-{5-Fluoro-2-methoxy-4-[1-((R)-1-oxy-5,6,7,8-t...)
Show SMILES COc1cc(OC2CCN(CC2)[C@@H]2CCCc3c2ccc[n+]3[O-])c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C35H39FN4O6/c1-44-32-21-33(46-25-13-18-37(19-14-25)30-9-4-10-31-26(30)7-5-15-39(31)43)28(36)20-27(32)34(41)38-16-11-24(12-17-38)40-29-8-3-2-6-23(29)22-45-35(40)42/h2-3,5-8,15,20-21,24-25,30H,4,9-14,16-19,22H2,1H3/t30-/m1/s1
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2.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064739
PNG
(1-{1-[5-Fluoro-2-methoxy-4-(1-quinolin-5-yl-piperi...)
Show SMILES COc1cc(OC2CCN(CC2)c2cccc3ncccc23)c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C35H35FN4O5/c1-43-32-21-33(45-25-13-18-38(19-14-25)31-10-4-8-29-26(31)7-5-15-37-29)28(36)20-27(32)34(41)39-16-11-24(12-17-39)40-30-9-3-2-6-23(30)22-44-35(40)42/h2-10,15,20-21,24-25H,11-14,16-19,22H2,1H3
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2.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50077039
PNG
(1-(1-{2-[4-(1-Acetyl-piperidin-4-yloxy)-2-trifluor...)
Show SMILES CC(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)OCc3ccccc23)c(OC(F)(F)F)c1
Show InChI InChI=1S/C29H32F3N3O6/c1-19(36)33-14-10-23(11-15-33)40-24-7-6-20(26(17-24)41-29(30,31)32)16-27(37)34-12-8-22(9-13-34)35-25-5-3-2-4-21(25)18-39-28(35)38/h2-7,17,22-23H,8-16,18H2,1H3
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2.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human oxytocin receptor


Bioorg Med Chem Lett 9: 1311-6 (1999)


BindingDB Entry DOI: 10.7270/Q23N22K9
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064730
PNG
(1-(1-{2-Methoxy-4-[1-(1-oxy-2-propyl-pyridin-3-ylm...)
Show SMILES CCCc1c(CN2CCC(CC2)Oc2ccc(C(=O)N3CCC(CC3)N3C(=O)OCc4ccccc34)c(OC)c2)ccc[n+]1[O-]
Show InChI InChI=1S/C35H42N4O6/c1-3-7-31-25(9-6-17-38(31)42)23-36-18-15-28(16-19-36)45-29-11-12-30(33(22-29)43-2)34(40)37-20-13-27(14-21-37)39-32-10-5-4-8-26(32)24-44-35(39)41/h4-6,8-12,17,22,27-28H,3,7,13-16,18-21,23-24H2,1-2H3
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2.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50064713
PNG
(1-(1-{5-Fluoro-2-methoxy-4-[1-(5,6,7,8-tetrahydro-...)
Show SMILES COc1cc(OC2CCN(CC2)C2CCCc3ncccc23)c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C35H39FN4O5/c1-43-32-21-33(45-25-13-18-38(19-14-25)31-10-4-8-29-26(31)7-5-15-37-29)28(36)20-27(32)34(41)39-16-11-24(12-17-39)40-30-9-3-2-6-23(30)22-44-35(40)42/h2-3,5-7,9,15,20-21,24-25,31H,4,8,10-14,16-19,22H2,1H3
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2.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for cloned human oxytocin receptor (OT-R)


J Med Chem 41: 2146-63 (1998)


Article DOI: 10.1021/jm9800797
BindingDB Entry DOI: 10.7270/Q2SN083Z
More data for this
Ligand-Target Pair
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