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Compile Data Set for Download or QSAR

Found 720 hits with Last Name = 'erb' and Initial = 'jm'   
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
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071654
PNG
(3-{1-[4-(5-Methylsulfanyl-1,1,3-trioxo-1,3-dihydro...)
Show SMILES CSc1ccc2c(c1)C(=O)N(CCCCN1CCC(CC1)n1c3ccccc3oc1=O)S2(=O)=O
Show InChI InChI=1S/C24H27N3O5S2/c1-33-18-8-9-22-19(16-18)23(28)26(34(22,30)31)13-5-4-12-25-14-10-17(11-15-25)27-20-6-2-3-7-21(20)32-24(27)29/h2-3,6-9,16-17H,4-5,10-15H2,1H3
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0.0570n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylaminomethyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in ...


Bioorg Med Chem Lett 8: 2467-72 (1999)


BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071655
PNG
(3-{1-[4-(5-Methoxy-1,1,3-trioxo-1,3-dihydro-1lambd...)
Show SMILES COc1ccc2c(c1)C(=O)N(CCCCN1CCC(CC1)n1c3ccccc3oc1=O)S2(=O)=O
Show InChI InChI=1S/C24H27N3O6S/c1-32-18-8-9-22-19(16-18)23(28)26(34(22,30)31)13-5-4-12-25-14-10-17(11-15-25)27-20-6-2-3-7-21(20)33-24(27)29/h2-3,6-9,16-17H,4-5,10-15H2,1H3
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0.0640n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylaminomethyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in ...


Bioorg Med Chem Lett 8: 2467-72 (1999)


BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071647
PNG
(3-{1-[4-(5-Chloro-1,1,3-trioxo-1,3-dihydro-1lambda...)
Show SMILES Clc1ccc2c(c1)C(=O)N(CCCCN1CCC(CC1)n1c3ccccc3oc1=O)S2(=O)=O
Show InChI InChI=1S/C23H24ClN3O5S/c24-16-7-8-21-18(15-16)22(28)26(33(21,30)31)12-4-3-11-25-13-9-17(10-14-25)27-19-5-1-2-6-20(19)32-23(27)29/h1-2,5-8,15,17H,3-4,9-14H2
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0.0770n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Compound was evaluated for its affinity for Alpha-1a adrenergic receptor in human aorta preparations


Bioorg Med Chem Lett 8: 2467-72 (1999)


BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071652
PNG
(6-Fluoro-3-{1-[4-(1,1,3-trioxo-1,3-dihydro-1lambda...)
Show SMILES Fc1ccc2n(C3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c(=O)oc2c1
Show InChI InChI=1S/C23H24FN3O5S/c24-16-7-8-19-20(15-16)32-23(29)27(19)17-9-13-25(14-10-17)11-3-4-12-26-22(28)18-5-1-2-6-21(18)33(26,30)31/h1-2,5-8,15,17H,3-4,9-14H2
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0.0840n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in...


Bioorg Med Chem Lett 8: 2467-72 (1999)


BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071651
PNG
(3-{1-[4-(5-Methyl-1,1,3-trioxo-1,3-dihydro-1lambda...)
Show SMILES Cc1ccc2c(c1)C(=O)N(CCCCN1CCC(CC1)n1c3ccccc3oc1=O)S2(=O)=O
Show InChI InChI=1S/C24H27N3O5S/c1-17-8-9-22-19(16-17)23(28)26(33(22,30)31)13-5-4-12-25-14-10-18(11-15-25)27-20-6-2-3-7-21(20)32-24(27)29/h2-3,6-9,16,18H,4-5,10-15H2,1H3
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0.0990n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylaminomethyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in ...


Bioorg Med Chem Lett 8: 2467-72 (1999)


BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071646
PNG
(3-{1-[4-(1,1,3-Trioxo-1,3-dihydro-1lambda*6*-benzo...)
Show SMILES O=C1N(CCCCN2CCC(CC2)n2c3ccccc3oc2=O)S(=O)(=O)c2ccccc12
Show InChI InChI=1S/C23H25N3O5S/c27-22-18-7-1-4-10-21(18)32(29,30)25(22)14-6-5-13-24-15-11-17(12-16-24)26-19-8-2-3-9-20(19)31-23(26)28/h1-4,7-10,17H,5-6,11-16H2
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0.120n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in...


Bioorg Med Chem Lett 8: 2467-72 (1999)


BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071661
PNG
(3-{1-[4-(5-Nitro-1,1,3-trioxo-1,3-dihydro-1lambda*...)
Show SMILES [O-][N+](=O)c1ccc2c(c1)C(=O)N(CCCCN1CCC(CC1)n1c3ccccc3oc1=O)S2(=O)=O
Show InChI InChI=1S/C23H24N4O7S/c28-22-18-15-17(27(30)31)7-8-21(18)35(32,33)25(22)12-4-3-11-24-13-9-16(10-14-24)26-19-5-1-2-6-20(19)34-23(26)29/h1-2,5-8,15-16H,3-4,9-14H2
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0.130n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in...


Bioorg Med Chem Lett 8: 2467-72 (1999)


BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071653
PNG
(3-{1-[4-(6-Nitro-1,1,3-trioxo-1,3-dihydro-1lambda*...)
Show SMILES [O-][N+](=O)c1ccc2C(=O)N(CCCCN3CCC(CC3)n3c4ccccc4oc3=O)S(=O)(=O)c2c1
Show InChI InChI=1S/C23H24N4O7S/c28-22-18-8-7-17(27(30)31)15-21(18)35(32,33)25(22)12-4-3-11-24-13-9-16(10-14-24)26-19-5-1-2-6-20(19)34-23(26)29/h1-2,5-8,15-16H,3-4,9-14H2
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0.160n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylaminomethyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in ...


Bioorg Med Chem Lett 8: 2467-72 (1999)


BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071647
PNG
(3-{1-[4-(5-Chloro-1,1,3-trioxo-1,3-dihydro-1lambda...)
Show SMILES Clc1ccc2c(c1)C(=O)N(CCCCN1CCC(CC1)n1c3ccccc3oc1=O)S2(=O)=O
Show InChI InChI=1S/C23H24ClN3O5S/c24-16-7-8-21-18(15-16)22(28)26(33(21,30)31)12-4-3-11-25-13-9-17(10-14-25)27-19-5-1-2-6-20(19)32-23(27)29/h1-2,5-8,15,17H,3-4,9-14H2
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0.170n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Compound was evaluated for its affinity for alpha 1a receptor in human prostate tissue preparations


Bioorg Med Chem Lett 8: 2467-72 (1999)


BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071647
PNG
(3-{1-[4-(5-Chloro-1,1,3-trioxo-1,3-dihydro-1lambda...)
Show SMILES Clc1ccc2c(c1)C(=O)N(CCCCN1CCC(CC1)n1c3ccccc3oc1=O)S2(=O)=O
Show InChI InChI=1S/C23H24ClN3O5S/c24-16-7-8-21-18(15-16)22(28)26(33(21,30)31)12-4-3-11-25-13-9-17(10-14-25)27-19-5-1-2-6-20(19)32-23(27)29/h1-2,5-8,15,17H,3-4,9-14H2
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0.240n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Compound was evaluated for its affinity for Alpha-1a adrenergic receptor in human prostate tissue preparations


Bioorg Med Chem Lett 8: 2467-72 (1999)


BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071649
PNG
(3-{1-[4-(5-Fluoro-1,1,3-trioxo-1,3-dihydro-1lambda...)
Show SMILES Fc1ccc2c(c1)C(=O)N(CCCCN1CCC(CC1)n1c3ccccc3oc1=O)S2(=O)=O
Show InChI InChI=1S/C23H24FN3O5S/c24-16-7-8-21-18(15-16)22(28)26(33(21,30)31)12-4-3-11-25-13-9-17(10-14-25)27-19-5-1-2-6-20(19)32-23(27)29/h1-2,5-8,15,17H,3-4,9-14H2
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0.270n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylaminomethyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in ...


Bioorg Med Chem Lett 8: 2467-72 (1999)


BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071656
PNG
(2-{4-[4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-pip...)
Show SMILES O=C1N(CCCCN2CCC(CC2)n2c3ccccc3[nH]c2=O)C(=O)c2ccccc12
Show InChI InChI=1S/C24H26N4O3/c29-22-18-7-1-2-8-19(18)23(30)27(22)14-6-5-13-26-15-11-17(12-16-26)28-21-10-4-3-9-20(21)25-24(28)31/h1-4,7-10,17H,5-6,11-16H2,(H,25,31)
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0.280n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in...


Bioorg Med Chem Lett 8: 2467-72 (1999)


BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM7840
PNG
(RIVAROXABAN | US8822458, 44 | US8822458, 97)
Show SMILES Clc1ccc(s1)C(=O)NC[C@H]1CN(C(=O)O1)c1ccc(cc1)N1CCOCC1=O |r|
Show InChI InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1
PDB
MMDB

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0.400n/an/an/an/an/an/an/an/a



Sanofi-Aventis R&D

Curated by ChEMBL


Assay Description
Inhibition of factor-10a (unknown origin)


J Med Chem 56: 9441-56 (2014)


Article DOI: 10.1021/jm4005835
BindingDB Entry DOI: 10.7270/Q20K2B0C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM82517
PNG
(2-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-...)
Show SMILES COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
Show InChI InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3
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0.600n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 1A receptor using 0.1 nM [3H]-8-OH-DPAT (8-hydroxy-2-(di-n-propylamino)tet-ralin), from rat hippocampal ...


Bioorg Med Chem Lett 8: 2467-72 (1999)


BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50074007
PNG
(6-(3,5-dimethyl-4-isoxazolylsulfonamido)-1'-[2-(1-...)
Show SMILES Cc1noc(C)c1S(=O)(=O)Nc1ccc2OC3(CCN(CCc4cccc5ccccc45)CC3)CC(=O)c2c1
Show InChI InChI=1S/C30H31N3O5S/c1-20-29(21(2)38-31-20)39(35,36)32-24-10-11-28-26(18-24)27(34)19-30(37-28)13-16-33(17-14-30)15-12-23-8-5-7-22-6-3-4-9-25(22)23/h3-11,18,32H,12-17,19H2,1-2H3
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0.690n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability of the compound to displace [125I]-HEAT from cloned human Alpha-1A adrenergic receptor stably expressed in CHO cells


Bioorg Med Chem Lett 9: 291-4 (1999)


BindingDB Entry DOI: 10.7270/Q20G3JBP
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50406692
PNG
(CHEMBL2112249)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
Show InChI InChI=1S/C42H54N8O6/c1-3-26(2)36-42(56)50-19-9-7-14-35(50)41(55)49-18-8-6-13-33(49)39(53)46-32(23-30-24-43-25-44-30)40(54)48-20-10-15-34(48)38(52)45-31(37(51)47-36)22-27-16-17-28-11-4-5-12-29(28)21-27/h4-5,11-12,16-17,21,24-26,31-36H,3,6-10,13-15,18-20,22-23H2,1-2H3,(H,43,44)(H,45,52)(H,46,53)(H,47,51)/t26-,31+,32+,33-,34-,35+,36-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from pregnant rats


J Med Chem 35: 3905-18 (1992)


BindingDB Entry DOI: 10.7270/Q2K64JP2
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM82517
PNG
(2-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-...)
Show SMILES COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
Show InChI InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3
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0.800n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylaminomethyl tetralone from human Alpha-1a adrenergic receptor stably expressed in Chinese...


Bioorg Med Chem Lett 8: 2467-72 (1999)


BindingDB Entry DOI: 10.7270/Q2NP23K1
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)
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50443853
PNG
(CHEMBL3091519)
Show SMILES CN1CCN(CC1)C(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCCC2=O)c1C |r|
Show InChI InChI=1S/C24H30ClN5O5S2/c1-16-18(30-10-4-7-22(30)31)5-3-6-20(16)37(34,35)27-17(24(33)29-13-11-28(2)12-14-29)15-26-23(32)19-8-9-21(25)36-19/h3,5-6,8-9,17,27H,4,7,10-15H2,1-2H3,(H,26,32)/t17-/m0/s1
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1n/an/an/an/an/an/an/an/a



Sanofi-Aventis R&D

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay


J Med Chem 56: 9441-56 (2014)


Article DOI: 10.1021/jm4005835
BindingDB Entry DOI: 10.7270/Q20K2B0C
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
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50033111
PNG
(1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetra...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
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1.20n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylaminomethyl tetralone from human cloned Alpha-1b adrenergic receptor stably expressed in ...


Bioorg Med Chem Lett 8: 2467-72 (1999)


BindingDB Entry DOI: 10.7270/Q2NP23K1
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
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071660
PNG
(5-Methyl-3-{1-[4-(1,1,3-trioxo-1,3-dihydro-1lambda...)
Show SMILES Cc1ccc2oc(=O)n(C3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c2c1
Show InChI InChI=1S/C24H27N3O5S/c1-17-8-9-21-20(16-17)27(24(29)32-21)18-10-14-25(15-11-18)12-4-5-13-26-23(28)19-6-2-3-7-22(19)33(26,30)31/h2-3,6-9,16,18H,4-5,10-15H2,1H3
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1.20n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in...


Bioorg Med Chem Lett 8: 2467-72 (1999)


BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM81894
PNG
(Cyclo[L-Pro-D-Trp-L-Ile-1,6-didehydro-D-Pyz-L-Pip-...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCC=NN2C1=O |c:55|
Show InChI InChI=1S/C39H50N10O6/c1-3-23(2)33-39(55)49-32(13-8-15-43-49)38(54)48-16-7-6-12-30(48)36(52)45-29(19-25-21-40-22-42-25)37(53)47-17-9-14-31(47)35(51)44-28(34(50)46-33)18-24-20-41-27-11-5-4-10-26(24)27/h4-5,10-11,15,20-23,28-33,41H,3,6-9,12-14,16-19H2,1-2H3,(H,40,42)(H,44,51)(H,45,52)(H,46,50)/t23-,28+,29+,30-,31-,32+,33-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from nonlabor pregnant women


J Med Chem 35: 3905-18 (1992)


BindingDB Entry DOI: 10.7270/Q2K64JP2
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM81894
PNG
(Cyclo[L-Pro-D-Trp-L-Ile-1,6-didehydro-D-Pyz-L-Pip-...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCC=NN2C1=O |c:55|
Show InChI InChI=1S/C39H50N10O6/c1-3-23(2)33-39(55)49-32(13-8-15-43-49)38(54)48-16-7-6-12-30(48)36(52)45-29(19-25-21-40-22-42-25)37(53)47-17-9-14-31(47)35(51)44-28(34(50)46-33)18-24-20-41-27-11-5-4-10-26(24)27/h4-5,10-11,15,20-23,28-33,41H,3,6-9,12-14,16-19H2,1-2H3,(H,40,42)(H,44,51)(H,45,52)(H,46,50)/t23-,28+,29+,30-,31-,32+,33-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit AVP stimulation of adenylate cyclase activity in the rat kidney medulla (AVP-V2) receptor


J Med Chem 35: 3905-18 (1992)


BindingDB Entry DOI: 10.7270/Q2K64JP2
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
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


(RAT)
BDBM50013635
PNG
(24-(1H-5-imidazolylmethyl)-13-[1-methyl-(1S)-propy...)
Show SMILES [H][C@]12CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@]1([H])CCCCN1C(=O)[C@]1([H])CCCCN1C(=O)[C@@]([H])(NC(=O)[C@H](Cc1ccc3ccccc3c1)NC2=O)[C@@H](C)CC
Show InChI InChI=1S/C42H54N8O6/c1-3-26(2)36-42(56)50-19-9-7-14-35(50)41(55)49-18-8-6-13-33(49)39(53)46-32(23-30-24-43-25-44-30)40(54)48-20-10-15-34(48)38(52)45-31(37(51)47-36)22-27-16-17-28-11-4-5-12-29(28)21-27/h4-5,11-12,16-17,21,24-26,31-36H,3,6-10,13-15,18-20,22-23H2,1-2H3,(H,43,44)(H,45,52)(H,46,53)(H,47,51)/t26-,31-,32-,33+,34+,35-,36-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]- oxytocin binding to rat uterine Oxytocin receptor


J Med Chem 33: 1843-5 (1990)


BindingDB Entry DOI: 10.7270/Q2JS9PDK
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
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50033111
PNG
(1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetra...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
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2n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl) ethylamino methyl tetralone from human cloned Alpha-1d adrenergic receptor stably expressed in...


Bioorg Med Chem Lett 8: 2467-72 (1999)


BindingDB Entry DOI: 10.7270/Q2NP23K1
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
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50033111
PNG
(1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetra...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
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2n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Compound was evaluated for its affinity for Alpha-1a adrenergic receptor in human aorta preparations


Bioorg Med Chem Lett 8: 2467-72 (1999)


BindingDB Entry DOI: 10.7270/Q2NP23K1
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
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)
BDBM81894
PNG
(Cyclo[L-Pro-D-Trp-L-Ile-1,6-didehydro-D-Pyz-L-Pip-...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCC=NN2C1=O |c:55|
Show InChI InChI=1S/C39H50N10O6/c1-3-23(2)33-39(55)49-32(13-8-15-43-49)38(54)48-16-7-6-12-30(48)36(52)45-29(19-25-21-40-22-42-25)37(53)47-17-9-14-31(47)35(51)44-28(34(50)46-33)18-24-20-41-27-11-5-4-10-26(24)27/h4-5,10-11,15,20-23,28-33,41H,3,6-9,12-14,16-19H2,1-2H3,(H,40,42)(H,44,51)(H,45,52)(H,46,50)/t23-,28+,29+,30-,31-,32+,33-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from near-term pregnant rhesus m...


J Med Chem 35: 3905-18 (1992)


BindingDB Entry DOI: 10.7270/Q2K64JP2
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50033111
PNG
(1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetra...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
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2.40n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL




Bioorg Med Chem Lett 8: 2467-72 (1999)


BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071658
PNG
(3-{1-[4-(6-Methanesulfonyl-1,1,3-trioxo-1,3-dihydr...)
Show SMILES CS(=O)(=O)c1ccc2C(=O)N(CCCCN3CCC(CC3)n3c4ccccc4oc3=O)S(=O)(=O)c2c1
Show InChI InChI=1S/C24H27N3O7S2/c1-35(30,31)18-8-9-19-22(16-18)36(32,33)26(23(19)28)13-5-4-12-25-14-10-17(11-15-25)27-20-6-2-3-7-21(20)34-24(27)29/h2-3,6-9,16-17H,4-5,10-15H2,1H3
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2.40n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylaminomethyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in ...


Bioorg Med Chem Lett 8: 2467-72 (1999)


BindingDB Entry DOI: 10.7270/Q2NP23K1
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
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
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50033111
PNG
(1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetra...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
Show InChI InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
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2.90n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylaminomethyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in ...


Bioorg Med Chem Lett 8: 2467-72 (1999)


BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50071656
PNG
(2-{4-[4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-pip...)
Show SMILES O=C1N(CCCCN2CCC(CC2)n2c3ccccc3[nH]c2=O)C(=O)c2ccccc12
Show InChI InChI=1S/C24H26N4O3/c29-22-18-7-1-2-8-19(18)23(30)27(22)14-6-5-13-26-15-11-17(12-16-26)28-21-10-4-3-9-20(21)25-24(28)31/h1-4,7-10,17H,5-6,11-16H2,(H,25,31)
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3n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1b adrenergic receptor stably expressed in...


Bioorg Med Chem Lett 8: 2467-72 (1999)


BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50071650
PNG
(6-Methyl-3-{1-[4-(1,1,3-trioxo-1,3-dihydro-1lambda...)
Show SMILES Cc1ccc2n(C3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c(=O)oc2c1
Show InChI InChI=1S/C24H27N3O5S/c1-17-8-9-20-21(16-17)32-24(29)27(20)18-10-14-25(15-11-18)12-4-5-13-26-23(28)19-6-2-3-7-22(19)33(26,30)31/h2-3,6-9,16,18H,4-5,10-15H2,1H3
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3.10n/an/an/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in...


Bioorg Med Chem Lett 8: 2467-72 (1999)


BindingDB Entry DOI: 10.7270/Q2NP23K1
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
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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3.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for rat 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)
BDBM50064721
PNG
(1-(1-{5-Fluoro-2-methoxy-4-[1-(1-oxy-6,7-dihydro-5...)
Show SMILES COc1cc(OC2CCN(CC2)C2CCc3c2ccc[n+]3[O-])c(F)cc1C(=O)N1CCC(CC1)N1C(=O)OCc2ccccc12
Show InChI InChI=1S/C34H37FN4O6/c1-43-31-20-32(45-24-12-17-36(18-13-24)29-8-9-30-25(29)6-4-14-38(30)42)27(35)19-26(31)33(40)37-15-10-23(11-16-37)39-28-7-3-2-5-22(28)21-44-34(39)41/h2-7,14,19-20,23-24,29H,8-13,15-18,21H2,1H3
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3.30n/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


(RAT)
BDBM50001311
PNG
(24-benzyl-16-(1H-3-indolylmethyl)-25-methyl-13-[1-...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CNCCN2C(=O)[C@H]2CCCCN2C1=O
Show InChI InChI=1S/C43H56N8O6/c1-4-27(2)37-43(57)50-20-11-10-17-34(50)41(55)51-22-19-44-26-36(51)40(54)48(3)35(23-28-13-6-5-7-14-28)42(56)49-21-12-18-33(49)39(53)46-32(38(52)47-37)24-29-25-45-31-16-9-8-15-30(29)31/h5-9,13-16,25,27,32-37,44-45H,4,10-12,17-24,26H2,1-3H3,(H,46,53)(H,47,52)/t27-,32+,33-,34+,35+,36-,37-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from pregnant rats


J Med Chem 35: 3905-18 (1992)


BindingDB Entry DOI: 10.7270/Q2K64JP2
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
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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3.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for rat 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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