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122 similar compounds to monomer 50232151

Compile data set for download or QSAR
Wt: 847.9
BDBM50283256
Wt: 498.6
BDBM19159
Wt: 484.5
BDBM19161
Wt: 386.5
BDBM50289529
Wt: 587.9
BDBM50001326
Wt: 574.0
BDBM50001318
Wt: 574.0
BDBM50001321
Wt: 524.6
BDBM50021206
Wt: 726.9
BDBM50001324
Wt: 714.8
BDBM50001325
Wt: 714.8
BDBM50001327
Wt: 808.0
BDBM50001333
Wt: 754.9
BDBM50001334
Wt: 726.9
BDBM50001335
Wt: 754.9
BDBM50001301
Displayed 1 to 15 (of 116 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 27 hits for monomerid = 50283256,19159,19161,50289529,50001326,50001318,50001321,50021206,50001324,50001325,50001327,50001333,50001334,50001335,50001301   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289529
PNG
(CHEMBL3084745)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)NC[C@H]1CC[C@H](N)CC1
Show InChI InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18-,19-,20?/m1/s1
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5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity was evaluated against human thrombin


Bioorg Med Chem Lett 7: 1497-1500 (1997)


Article DOI: 10.1016/S0960-894X(97)00257-6
BindingDB Entry DOI: 10.7270/Q2P55P15
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50021206
PNG
(2-{2-[2-(2-Amino-3-phenyl-propionylamino)-pentanoy...)
Show SMILES CCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(N)=O
Show InChI InChI=1S/C27H36N6O5/c1-2-9-20(31-25(36)19(28)14-17-10-5-3-6-11-17)26(37)33-22(15-18-12-7-4-8-13-18)27(38)32-21(24(30)35)16-23(29)34/h3-8,10-13,19-22H,2,9,14-16,28H2,1H3,(H2,29,34)(H2,30,35)(H,31,36)(H,32,38)(H,33,37)/t19-,20-,21-,22-/m0/s1
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12n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for its ability to displace [3H]DAGO binding to Opioid receptor mu 1 from rat brain homogenate


J Med Chem 28: 1766-71 (1986)


Article DOI: 10.1021/jm00150a005
BindingDB Entry DOI: 10.7270/Q2K9383S
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50021206
PNG
(2-{2-[2-(2-Amino-3-phenyl-propionylamino)-pentanoy...)
Show SMILES CCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(N)=O
Show InChI InChI=1S/C27H36N6O5/c1-2-9-20(31-25(36)19(28)14-17-10-5-3-6-11-17)26(37)33-22(15-18-12-7-4-8-13-18)27(38)32-21(24(30)35)16-23(29)34/h3-8,10-13,19-22H,2,9,14-16,28H2,1H3,(H2,29,34)(H2,30,35)(H,31,36)(H,32,38)(H,33,37)/t19-,20-,21-,22-/m0/s1
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441n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]DSLET from Opioid receptor delta 1 from rat brain homogenate


J Med Chem 28: 1766-71 (1986)


Article DOI: 10.1021/jm00150a005
BindingDB Entry DOI: 10.7270/Q2K9383S
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM19161
PNG
(6-[(3S,9S,14aR)-9-benzyl-6,6-dimethyl-1,4,7,10-tet...)
Show SMILES CC1(C)NC(=O)[C@H](CCCCCC=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
Show InChI InChI=1S/C26H36N4O5/c1-26(2)25(35)28-20(17-18-11-6-5-7-12-18)24(34)30-15-10-14-21(30)23(33)27-19(22(32)29-26)13-8-3-4-9-16-31/h5-7,11-12,16,19-21H,3-4,8-10,13-15,17H2,1-2H3,(H,27,33)(H,28,35)(H,29,32)/t19-,20-,21+/m0/s1
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n/an/a 1.29E+3n/an/an/an/a8.037



Kyushu Institute of Technology



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


Bioorg Med Chem 14: 3438-46 (2006)


Article DOI: 10.1016/j.bmc.2005.12.063
BindingDB Entry DOI: 10.7270/Q2P55KRB
More data for this
Ligand-Target Pair
Histone Deacetylase 6 (HDAC6)


(Mus musculus)
BDBM19159
PNG
((3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-(6-oxoheptyl)...)
Show SMILES CC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)C(C)(C)NC1=O
Show InChI InChI=1S/C27H38N4O5/c1-18(32)11-6-4-9-14-20-23(33)30-27(2,3)26(36)29-21(17-19-12-7-5-8-13-19)25(35)31-16-10-15-22(31)24(34)28-20/h5,7-8,12-13,20-22H,4,6,9-11,14-17H2,1-3H3,(H,28,34)(H,29,36)(H,30,33)/t20-,21-,22+/m0/s1
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n/an/a 3.70E+3n/an/an/an/a8.037



Kyushu Institute of Technology



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


Bioorg Med Chem 14: 3438-46 (2006)


Article DOI: 10.1016/j.bmc.2005.12.063
BindingDB Entry DOI: 10.7270/Q2P55KRB
More data for this
Ligand-Target Pair
Histone Deacetylase 6 (HDAC6)


(Mus musculus)
BDBM19161
PNG
(6-[(3S,9S,14aR)-9-benzyl-6,6-dimethyl-1,4,7,10-tet...)
Show SMILES CC1(C)NC(=O)[C@H](CCCCCC=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
Show InChI InChI=1S/C26H36N4O5/c1-26(2)25(35)28-20(17-18-11-6-5-7-12-18)24(34)30-15-10-14-21(30)23(33)27-19(22(32)29-26)13-8-3-4-9-16-31/h5-7,11-12,16,19-21H,3-4,8-10,13-15,17H2,1-2H3,(H,27,33)(H,28,35)(H,29,32)/t19-,20-,21+/m0/s1
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n/an/a 1.41E+4n/an/an/an/a8.037



Kyushu Institute of Technology



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


Bioorg Med Chem 14: 3438-46 (2006)


Article DOI: 10.1016/j.bmc.2005.12.063
BindingDB Entry DOI: 10.7270/Q2P55KRB
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50283256
PNG
((S)-2-[(5-Oxo-pyrrolidine-2-carbonyl)-amino]-penta...)
Show SMILES CCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O
Show InChI InChI=1S/C43H61N9O9/c1-4-5-8-17-29(38(45)56)49-42(60)32(22-26(2)3)48-37(55)25-46-39(57)33(23-27-13-9-6-10-14-27)51-43(61)34(24-28-15-11-7-12-16-28)52-41(59)31(18-20-35(44)53)50-40(58)30-19-21-36(54)47-30/h6-7,9-16,26,29-34H,4-5,8,17-25H2,1-3H3,(H2,44,53)(H2,45,56)(H,46,57)(H,47,54)(H,48,55)(H,49,60)(H,50,58)(H,51,61)(H,52,59)/t29-,30-,31-,32-,33-,34-/m0/s1
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n/an/a 97n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration producing half-maximal inhibition of specific binding of. [125I]-Bolton-Hunter Substance P to NK-1 receptors in the guinea pig cerebral...


Bioorg Med Chem Lett 4: 2263-2266 (1994)


Article DOI: 10.1016/0960-894X(94)85022-4
BindingDB Entry DOI: 10.7270/Q2959HHG
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50001318
PNG
(CHEMBL3237377)
Show SMILES Fc1ccc(cc1)[C@@H]1CN(CCc2ccccc2)CC[C@H]1c1cc(n[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H27ClFN3.C2HF3O2/c29-23-10-6-22(7-11-23)27-18-28(32-31-27)25-15-17-33(16-14-20-4-2-1-3-5-20)19-26(25)21-8-12-24(30)13-9-21;3-2(4,5)1(6)7/h1-13,18,25-26H,14-17,19H2,(H,31,32);(H,6,7)/t25-,26+;/m1./s1
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n/an/a 2.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay


Bioorg Med Chem Lett 24: 1657-60 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.070
BindingDB Entry DOI: 10.7270/Q2GB25JD
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50001321
PNG
(CHEMBL3237380)
Show SMILES Fc1ccc(cc1)[C@H]1CN(CCc2ccccc2)CC[C@H]1c1cc(n[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H27ClFN3.C2HF3O2/c29-23-10-6-22(7-11-23)27-18-28(32-31-27)25-15-17-33(16-14-20-4-2-1-3-5-20)19-26(25)21-8-12-24(30)13-9-21;3-2(4,5)1(6)7/h1-13,18,25-26H,14-17,19H2,(H,31,32);(H,6,7)/t25-,26-;/m1./s1
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n/an/a 24n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay


Bioorg Med Chem Lett 24: 1657-60 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.070
BindingDB Entry DOI: 10.7270/Q2GB25JD
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50001326
PNG
(CHEMBL3237382)
Show SMILES Fc1ccc(cc1)[C@@H]1CN(CC(=O)c2ccccc2)CC[C@H]1c1cc(n[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H25ClFN3O.C2HF3O2/c29-22-10-6-20(7-11-22)26-16-27(32-31-26)24-14-15-33(18-28(34)21-4-2-1-3-5-21)17-25(24)19-8-12-23(30)13-9-19;3-2(4,5)1(6)7/h1-13,16,24-25H,14-15,17-18H2,(H,31,32);(H,6,7)/t24-,25+;/m1./s1
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n/an/a 30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay


Bioorg Med Chem Lett 24: 1657-60 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.070
BindingDB Entry DOI: 10.7270/Q2GB25JD
More data for this
Ligand-Target Pair
Prolylcarboxypeptidase (PRCP)


(Homo sapiens (Human))
BDBM50001318
PNG
(CHEMBL3237377)
Show SMILES Fc1ccc(cc1)[C@@H]1CN(CCc2ccccc2)CC[C@H]1c1cc(n[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H27ClFN3.C2HF3O2/c29-23-10-6-22(7-11-23)27-18-28(32-31-27)25-15-17-33(16-14-20-4-2-1-3-5-20)19-26(25)21-8-12-24(30)13-9-21;3-2(4,5)1(6)7/h1-13,18,25-26H,14-17,19H2,(H,31,32);(H,6,7)/t25-,26+;/m1./s1
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n/an/a 3.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay


Bioorg Med Chem Lett 24: 1657-60 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.070
BindingDB Entry DOI: 10.7270/Q2GB25JD
More data for this
Ligand-Target Pair
Prolylcarboxypeptidase (PRCP)


(Homo sapiens (Human))
BDBM50001321
PNG
(CHEMBL3237380)
Show SMILES Fc1ccc(cc1)[C@H]1CN(CCc2ccccc2)CC[C@H]1c1cc(n[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H27ClFN3.C2HF3O2/c29-23-10-6-22(7-11-23)27-18-28(32-31-27)25-15-17-33(16-14-20-4-2-1-3-5-20)19-26(25)21-8-12-24(30)13-9-21;3-2(4,5)1(6)7/h1-13,18,25-26H,14-17,19H2,(H,31,32);(H,6,7)/t25-,26-;/m1./s1
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n/an/a 40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay


Bioorg Med Chem Lett 24: 1657-60 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.070
BindingDB Entry DOI: 10.7270/Q2GB25JD
More data for this
Ligand-Target Pair
Prolylcarboxypeptidase (PRCP)


(Homo sapiens (Human))
BDBM50001326
PNG
(CHEMBL3237382)
Show SMILES Fc1ccc(cc1)[C@@H]1CN(CC(=O)c2ccccc2)CC[C@H]1c1cc(n[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H25ClFN3O.C2HF3O2/c29-22-10-6-20(7-11-22)26-16-27(32-31-26)24-14-15-33(18-28(34)21-4-2-1-3-5-21)17-25(24)19-8-12-23(30)13-9-19;3-2(4,5)1(6)7/h1-13,16,24-25H,14-15,17-18H2,(H,31,32);(H,6,7)/t24-,25+;/m1./s1
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n/an/a 69n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by continuous fluorometric assay


Bioorg Med Chem Lett 24: 1657-60 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.070
BindingDB Entry DOI: 10.7270/Q2GB25JD
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50001301
PNG
(14,22-dibenzyl-23-methyl-11-(1-methyl-(1S)-propyl)...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
Show InChI InChI=1S/C43H58N6O6/c1-4-29(2)37-43(55)49-26-16-13-23-35(49)41(53)48-25-15-12-22-34(48)40(52)46(3)36(28-31-19-9-6-10-20-31)42(54)47-24-14-11-21-33(47)39(51)44-32(38(50)45-37)27-30-17-7-5-8-18-30/h5-10,17-20,29,32-37H,4,11-16,21-28H2,1-3H3,(H,44,51)(H,45,50)/t29-,32+,33-,34-,35+,36+,37-/m0/s1
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n/an/a 660n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.


J Med Chem 35: 3905-18 (1992)


Article DOI: 10.1021/jm00099a019
BindingDB Entry DOI: 10.7270/Q2K64JP2
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50001324
PNG
(16,24-dibenzyl-13-[1-methyl-(1S)-propyl]-(6aR,13S,...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
Show InChI InChI=1S/C41H54N6O6/c1-3-27(2)35-41(53)47-23-13-11-20-34(47)40(52)46-22-12-10-19-32(46)38(50)43-31(26-29-17-8-5-9-18-29)39(51)45-24-14-21-33(45)37(49)42-30(36(48)44-35)25-28-15-6-4-7-16-28/h4-9,15-18,27,30-35H,3,10-14,19-26H2,1-2H3,(H,42,49)(H,43,50)(H,44,48)/t27-,30+,31+,32-,33-,34+,35-/m0/s1
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n/an/a 340n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.


J Med Chem 35: 3905-18 (1992)


Article DOI: 10.1021/jm00099a019
BindingDB Entry DOI: 10.7270/Q2K64JP2
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50001325
PNG
(4,13-Dibenzyl-16-sec-butyl-3,18,19-trimethyl-3,6,1...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@@H](C)N(C)C1=O
Show InChI InChI=1S/C40H54N6O6/c1-6-26(2)34-40(52)43(4)27(3)37(49)46-22-14-13-20-32(46)38(50)44(5)33(25-29-18-11-8-12-19-29)39(51)45-23-15-21-31(45)36(48)41-30(35(47)42-34)24-28-16-9-7-10-17-28/h7-12,16-19,26-27,30-34H,6,13-15,20-25H2,1-5H3,(H,41,48)(H,42,47)/t26-,27+,30+,31-,32-,33+,34-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.


J Med Chem 35: 3905-18 (1992)


Article DOI: 10.1021/jm00099a019
BindingDB Entry DOI: 10.7270/Q2K64JP2
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50001327
PNG
(6,15-Dibenzyl-3-sec-butyl-16,18,19-trimethyl-1,4,7...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H]2CCCCN2C1=O
Show InChI InChI=1S/C40H54N6O6/c1-6-26(2)34-40(52)46-22-14-13-20-32(46)38(50)43(4)27(3)37(49)44(5)33(25-29-18-11-8-12-19-29)39(51)45-23-15-21-31(45)36(48)41-30(35(47)42-34)24-28-16-9-7-10-17-28/h7-12,16-19,26-27,30-34H,6,13-15,20-25H2,1-5H3,(H,41,48)(H,42,47)/t26-,27-,30+,31-,32+,33-,34-/m0/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.


J Med Chem 35: 3905-18 (1992)


Article DOI: 10.1021/jm00099a019
BindingDB Entry DOI: 10.7270/Q2K64JP2
More data for this
Ligand-Target Pair
Vasopressin V2 Receptor


(Rattus norvegicus (Rat))
BDBM50001324
PNG
(16,24-dibenzyl-13-[1-methyl-(1S)-propyl]-(6aR,13S,...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
Show InChI InChI=1S/C41H54N6O6/c1-3-27(2)35-41(53)47-23-13-11-20-34(47)40(52)46-22-12-10-19-32(46)38(50)43-31(26-29-17-8-5-9-18-29)39(51)45-24-14-21-33(45)37(49)42-30(36(48)44-35)25-28-15-6-4-7-16-28/h4-9,15-18,27,30-35H,3,10-14,19-26H2,1-2H3,(H,42,49)(H,43,50)(H,44,48)/t27-,30+,31+,32-,33-,34+,35-/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medulla.


J Med Chem 35: 3905-18 (1992)


Article DOI: 10.1021/jm00099a019
BindingDB Entry DOI: 10.7270/Q2K64JP2
More data for this
Ligand-Target Pair
AVPR1A


(RAT)
BDBM50001333
PNG
(18-(4-Amino-butyl)-15-benzyl-3-sec-butyl-16-methyl...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCCN2C1=O
Show InChI InChI=1S/C46H61N7O6/c1-4-30(2)40-46(59)53-26-13-11-23-37(53)42(55)48-35(22-10-12-25-47)44(57)51(3)39(28-31-16-6-5-7-17-31)45(58)52-27-15-24-38(52)43(56)49-36(41(54)50-40)29-33-20-14-19-32-18-8-9-21-34(32)33/h5-9,14,16-21,30,35-40H,4,10-13,15,22-29,47H2,1-3H3,(H,48,55)(H,49,56)(H,50,54)/t30-,35-,36+,37+,38-,39+,40-/m0/s1
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n/an/a 510n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to displace 50% of [3H]arginine vasopressin from rat liver arginine vasopressin 1A (AVP-V1a) site.


J Med Chem 35: 3905-18 (1992)


Article DOI: 10.1021/jm00099a019
BindingDB Entry DOI: 10.7270/Q2K64JP2
More data for this
Ligand-Target Pair
AVPR1A


(RAT)
BDBM50001324
PNG
(16,24-dibenzyl-13-[1-methyl-(1S)-propyl]-(6aR,13S,...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
Show InChI InChI=1S/C41H54N6O6/c1-3-27(2)35-41(53)47-23-13-11-20-34(47)40(52)46-22-12-10-19-32(46)38(50)43-31(26-29-17-8-5-9-18-29)39(51)45-24-14-21-33(45)37(49)42-30(36(48)44-35)25-28-15-6-4-7-16-28/h4-9,15-18,27,30-35H,3,10-14,19-26H2,1-2H3,(H,42,49)(H,43,50)(H,44,48)/t27-,30+,31+,32-,33-,34+,35-/m0/s1
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n/an/a 5.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to displace 50% of [3H]arginine vasopressin from rat liver arginine vasopressin 1A (AVP-V1a) site.


J Med Chem 35: 3905-18 (1992)


Article DOI: 10.1021/jm00099a019
BindingDB Entry DOI: 10.7270/Q2K64JP2
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50001333
PNG
(18-(4-Amino-butyl)-15-benzyl-3-sec-butyl-16-methyl...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCCN2C1=O
Show InChI InChI=1S/C46H61N7O6/c1-4-30(2)40-46(59)53-26-13-11-23-37(53)42(55)48-35(22-10-12-25-47)44(57)51(3)39(28-31-16-6-5-7-17-31)45(58)52-27-15-24-38(52)43(56)49-36(41(54)50-40)29-33-20-14-19-32-18-8-9-21-34(32)33/h5-9,14,16-21,30,35-40H,4,10-13,15,22-29,47H2,1-3H3,(H,48,55)(H,49,56)(H,50,54)/t30-,35-,36+,37+,38-,39+,40-/m0/s1
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n/an/a 45n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.


J Med Chem 35: 3905-18 (1992)


Article DOI: 10.1021/jm00099a019
BindingDB Entry DOI: 10.7270/Q2K64JP2
More data for this
Ligand-Target Pair
Vasopressin V2 Receptor


(Rattus norvegicus (Rat))
BDBM50001333
PNG
(18-(4-Amino-butyl)-15-benzyl-3-sec-butyl-16-methyl...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCCN2C1=O
Show InChI InChI=1S/C46H61N7O6/c1-4-30(2)40-46(59)53-26-13-11-23-37(53)42(55)48-35(22-10-12-25-47)44(57)51(3)39(28-31-16-6-5-7-17-31)45(58)52-27-15-24-38(52)43(56)49-36(41(54)50-40)29-33-20-14-19-32-18-8-9-21-34(32)33/h5-9,14,16-21,30,35-40H,4,10-13,15,22-29,47H2,1-3H3,(H,48,55)(H,49,56)(H,50,54)/t30-,35-,36+,37+,38-,39+,40-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medulla.


J Med Chem 35: 3905-18 (1992)


Article DOI: 10.1021/jm00099a019
BindingDB Entry DOI: 10.7270/Q2K64JP2
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50001335
PNG
(15,23-dibenzyl-24-methyl-12-[1-methyl-(1S)-propyl]...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCCN2C1=O
Show InChI InChI=1S/C41H54N6O6/c1-4-27(2)35-41(53)47-22-12-11-19-33(47)39(51)46-24-14-21-32(46)38(50)44(3)34(26-29-17-9-6-10-18-29)40(52)45-23-13-20-31(45)37(49)42-30(36(48)43-35)25-28-15-7-5-8-16-28/h5-10,15-18,27,30-35H,4,11-14,19-26H2,1-3H3,(H,42,49)(H,43,48)/t27-,30+,31-,32-,33+,34+,35-/m0/s1
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n/an/a 670n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.


J Med Chem 35: 3905-18 (1992)


Article DOI: 10.1021/jm00099a019
BindingDB Entry DOI: 10.7270/Q2K64JP2
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM19159
PNG
((3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-(6-oxoheptyl)...)
Show SMILES CC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)C(C)(C)NC1=O
Show InChI InChI=1S/C27H38N4O5/c1-18(32)11-6-4-9-14-20-23(33)30-27(2,3)26(36)29-21(17-19-12-7-5-8-13-19)25(35)31-16-10-15-22(31)24(34)28-20/h5,7-8,12-13,20-22H,4,6,9-11,14-17H2,1-3H3,(H,28,34)(H,29,36)(H,30,33)/t20-,21-,22+/m0/s1
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n/an/a 290n/an/an/an/a8.037



Kyushu Institute of Technology



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


Bioorg Med Chem 14: 3438-46 (2006)


Article DOI: 10.1016/j.bmc.2005.12.063
BindingDB Entry DOI: 10.7270/Q2P55KRB
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50001334
PNG
(16,24-dibenzyl-14,25-dimethyl-13-[1-methyl-(1S)-pr...)
Show SMILES CC[C@H](C)[C@@H]1N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
Show InChI InChI=1S/C43H58N6O6/c1-5-29(2)37-43(55)49-25-15-13-22-35(49)41(53)48-24-14-12-21-34(48)40(52)45(3)36(28-31-19-10-7-11-20-31)42(54)47-26-16-23-33(47)38(50)44-32(39(51)46(37)4)27-30-17-8-6-9-18-30/h6-11,17-20,29,32-37H,5,12-16,21-28H2,1-4H3,(H,44,50)/t29-,32+,33-,34-,35+,36+,37-/m0/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.


J Med Chem 35: 3905-18 (1992)


Article DOI: 10.1021/jm00099a019
BindingDB Entry DOI: 10.7270/Q2K64JP2
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19159
PNG
((3S,9S,14aR)-9-benzyl-6,6-dimethyl-3-(6-oxoheptyl)...)
Show SMILES CC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)C(C)(C)NC1=O
Show InChI InChI=1S/C27H38N4O5/c1-18(32)11-6-4-9-14-20-23(33)30-27(2,3)26(36)29-21(17-19-12-7-5-8-13-19)25(35)31-16-10-15-22(31)24(34)28-20/h5,7-8,12-13,20-22H,4,6,9-11,14-17H2,1-3H3,(H,28,34)(H,29,36)(H,30,33)/t20-,21-,22+/m0/s1
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n/an/a 1.08E+3n/an/an/an/a8.037



Kyushu Institute of Technology



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


Bioorg Med Chem 14: 3438-46 (2006)


Article DOI: 10.1016/j.bmc.2005.12.063
BindingDB Entry DOI: 10.7270/Q2P55KRB
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19161
PNG
(6-[(3S,9S,14aR)-9-benzyl-6,6-dimethyl-1,4,7,10-tet...)
Show SMILES CC1(C)NC(=O)[C@H](CCCCCC=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
Show InChI InChI=1S/C26H36N4O5/c1-26(2)25(35)28-20(17-18-11-6-5-7-12-18)24(34)30-15-10-14-21(30)23(33)27-19(22(32)29-26)13-8-3-4-9-16-31/h5-7,11-12,16,19-21H,3-4,8-10,13-15,17H2,1-2H3,(H,27,33)(H,28,35)(H,29,32)/t19-,20-,21+/m0/s1
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n/an/a 4.33E+3n/an/an/an/a8.037



Kyushu Institute of Technology



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


Bioorg Med Chem 14: 3438-46 (2006)


Article DOI: 10.1016/j.bmc.2005.12.063
BindingDB Entry DOI: 10.7270/Q2P55KRB
More data for this
Ligand-Target Pair