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Compile Data Set for Download or QSAR

Found 977 hits with Last Name = 'mcdonald' and Initial = 'e'   
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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM194
PNG
((5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxy-...)
Show SMILES COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc3ccccc3)N(Cc3ccc(O)c(OC)c3)C2=O)ccc1O |r|
Show InChI InChI=1S/C34H37N3O6/c1-42-32-18-26(13-15-29(32)38)21-36-28(17-24-9-5-3-6-10-24)31(40)23-35(20-25-11-7-4-8-12-25)37(34(36)41)22-27-14-16-30(39)33(19-27)43-2/h3-16,18-19,28,31,38-40H,17,20-23H2,1-2H3/t28-,31-/m1/s1
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0.00500 -65.6n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM195
PNG
((5R,6R)-1,5-dibenzyl-2-(cyclopropylmethyl)-6-hydro...)
Show SMILES COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc3ccccc3)N(CC3CC3)C2=O)ccc1O |r|
Show InChI InChI=1S/C30H35N3O4/c1-37-29-17-25(14-15-27(29)34)19-32-26(16-22-8-4-2-5-9-22)28(35)21-31(18-23-10-6-3-7-11-23)33(30(32)36)20-24-12-13-24/h2-11,14-15,17,24,26,28,34-35H,12-13,16,18-21H2,1H3/t26-,28-/m1/s1
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0.0620 -59.2n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM192
PNG
((5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxyp...)
Show SMILES O[C@@H]1CN(Cc2ccccc2)N(Cc2ccc(O)cc2)C(=O)N(Cc2ccc(O)cc2)[C@@H]1Cc1ccccc1 |r|
Show InChI InChI=1S/C32H33N3O4/c36-28-15-11-26(12-16-28)21-34-30(19-24-7-3-1-4-8-24)31(38)23-33(20-25-9-5-2-6-10-25)35(32(34)39)22-27-13-17-29(37)18-14-27/h1-18,30-31,36-38H,19-23H2/t30-,31-/m1/s1
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0.0700 -58.9n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM189
PNG
((5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis({[4-(hydrox...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1 |r|
Show InChI InChI=1S/C34H37N3O4/c38-24-30-15-11-28(12-16-30)21-36-32(19-26-7-3-1-4-8-26)33(40)23-35(20-27-9-5-2-6-10-27)37(34(36)41)22-29-13-17-31(25-39)18-14-29/h1-18,32-33,38-40H,19-25H2/t32-,33-/m1/s1
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0.220 -56.0n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM193
PNG
((5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[(3-methoxyp...)
Show SMILES COc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc3ccccc3)N(Cc3cccc(OC)c3)C2=O)c1 |r|
Show InChI InChI=1S/C34H37N3O4/c1-40-30-17-9-15-28(19-30)23-36-32(21-26-11-5-3-6-12-26)33(38)25-35(22-27-13-7-4-8-14-27)37(34(36)39)24-29-16-10-18-31(20-29)41-2/h3-20,32-33,38H,21-25H2,1-2H3/t32-,33-/m1/s1
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0.220 -56.0n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM190
PNG
((5R,6R)-2,4-Bis[4-(hydroxymethyl)benzyl]-1-(3-fura...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc3ccoc3)N(Cc3ccc(CO)cc3)C2=O)cc1 |r|
Show InChI InChI=1S/C32H35N3O5/c36-21-27-10-6-25(7-11-27)18-34-30(16-24-4-2-1-3-5-24)31(38)20-33(17-29-14-15-40-23-29)35(32(34)39)19-26-8-12-28(22-37)13-9-26/h1-15,23,30-31,36-38H,16-22H2/t30-,31-/m1/s1
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0.490 -54.0n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50020655
PNG
(CHEMBL408474 | [6-Amino-2-({1-[19-amino-13-benzyl-...)
Show SMILES NCCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(O)=O
Show InChI InChI=1S/C46H64N12O13S2/c47-17-5-4-9-29(40(65)51-22-38(62)63)53-45(70)35-10-6-18-58(35)46(71)34-24-73-72-23-28(48)39(64)54-31(20-26-11-13-27(59)14-12-26)43(68)55-32(19-25-7-2-1-3-8-25)42(67)52-30(15-16-36(49)60)41(66)56-33(21-37(50)61)44(69)57-34/h1-3,7-8,11-14,28-35,59H,4-6,9-10,15-24,47-48H2,(H2,49,60)(H2,50,61)(H,51,65)(H,52,67)(H,53,70)(H,54,64)(H,55,68)(H,56,66)(H,57,69)(H,62,63)/t28-,29+,30-,31-,32+,33+,34+,35-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of [3H]-LVP binding to vasopressin receptor in medullary membranes of pig kidney.


J Med Chem 28: 1759-60 (1986)


BindingDB Entry DOI: 10.7270/Q2CC0ZNX
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50016752
PNG
(CHEMBL339943 | N*1*-[1-(1-Carbamoyl-4-guanidino-bu...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N[C@H](CCCNC(N)=N)C(N)=O)cc1
Show InChI InChI=1S/C47H69N11O9S2/c1-4-67-31-17-15-30(16-18-31)23-33-41(62)55-34(22-29-12-7-5-8-13-29)43(64)58-39(28(2)3)45(66)56-35(24-37(48)59)42(63)57-36(44(65)54-32(40(49)61)14-11-21-52-46(50)51)26-68-27-69-47(25-38(60)53-33)19-9-6-10-20-47/h5,7-8,12-13,15-18,28,32-36,39H,4,6,9-11,14,19-27H2,1-3H3,(H2,48,59)(H2,49,61)(H,53,60)(H,54,65)(H,55,62)(H,56,66)(H,57,63)(H,58,64)(H4,50,51,52)/t32-,33-,34-,35-,36-,39+/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant for vasopressin-stimulated adenylate cyclase (Vasopressin V2 receptor) of medullary membranes of human kidney


J Med Chem 32: 391-6 (1989)


BindingDB Entry DOI: 10.7270/Q2GM8688
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM191
PNG
((5R,6R)-1,2,4,5-tetrabenzyl-6-hydroxy-1,2,4-triaze...)
Show SMILES O[C@@H]1CN(Cc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1 |r|
Show InChI InChI=1S/C32H33N3O2/c36-31-25-33(22-27-15-7-2-8-16-27)35(24-29-19-11-4-12-20-29)32(37)34(23-28-17-9-3-10-18-28)30(31)21-26-13-5-1-6-14-26/h1-20,30-31,36H,21-25H2/t30-,31-/m1/s1
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2 -50.5n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50016752
PNG
(CHEMBL339943 | N*1*-[1-(1-Carbamoyl-4-guanidino-bu...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N[C@H](CCCNC(N)=N)C(N)=O)cc1
Show InChI InChI=1S/C47H69N11O9S2/c1-4-67-31-17-15-30(16-18-31)23-33-41(62)55-34(22-29-12-7-5-8-13-29)43(64)58-39(28(2)3)45(66)56-35(24-37(48)59)42(63)57-36(44(65)54-32(40(49)61)14-11-21-52-46(50)51)26-68-27-69-47(25-38(60)53-33)19-9-6-10-20-47/h5,7-8,12-13,15-18,28,32-36,39H,4,6,9-11,14,19-27H2,1-3H3,(H2,48,59)(H2,49,61)(H,53,60)(H,54,65)(H,55,62)(H,56,66)(H,57,63)(H,58,64)(H4,50,51,52)/t32-,33-,34-,35-,36-,39+/m1/s1
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2.90n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney (Vasopressin V2 receptor)


J Med Chem 32: 391-6 (1989)


BindingDB Entry DOI: 10.7270/Q2GM8688
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50016760
PNG
(19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzyl)-...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N[C@H](CCCCN)C(N)=O)cc1
Show InChI InChI=1S/C46H67N9O9S2/c1-4-64-31-18-16-30(17-19-31)24-33-41(59)52-34(23-29-13-7-5-8-14-29)43(61)55-39(28(2)3)45(63)53-35(25-37(48)56)42(60)54-36(44(62)51-32(40(49)58)15-9-12-22-47)27-65-66-46(26-38(57)50-33)20-10-6-11-21-46/h5,7-8,13-14,16-19,28,32-36,39H,4,6,9-12,15,20-27,47H2,1-3H3,(H2,48,56)(H2,49,58)(H,50,57)(H,51,62)(H,52,59)(H,53,63)(H,54,60)(H,55,61)/t32-,33-,34-,35-,36-,39+/m1/s1
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3.30n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of human kidney


J Med Chem 32: 391-6 (1989)


BindingDB Entry DOI: 10.7270/Q2GM8688
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50016757
PNG
(1-[20-Benzyl-14-carbamoylmethyl-23-(4-ethoxy-benzy...)
Show SMILES [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6@H]-2-[#7]-[#6](=O)-[#6]C3([#6]-[#6]-[#6]-[#6]-[#6]3)[#16]-[#6]-[#16]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-c3ccccc3)-[#7]-[#6]-2=O)-[#6](-[#6])-[#6])-[#6](=O)-[#7]-2-[#6]-[#6]-[#6]-[#6@H]-2-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#7])=O)cc1
Show InChI InChI=1S/C52H76N12O10S2/c1-4-74-34-19-17-33(18-20-34)26-36-45(68)60-37(25-32-13-7-5-8-14-32)47(70)63-43(31(2)3)49(72)61-38(27-41(53)65)46(69)62-39(29-75-30-76-52(28-42(66)58-36)21-9-6-10-22-52)50(73)64-24-12-16-40(64)48(71)59-35(44(54)67)15-11-23-57-51(55)56/h5,7-8,13-14,17-20,31,35-40,43H,4,6,9-12,15-16,21-30H2,1-3H3,(H2,53,65)(H2,54,67)(H,58,66)(H,59,71)(H,60,68)(H,61,72)(H,62,69)(H,63,70)(H4,55,56,57)/t35-,36+,37+,38+,39+,40-,43-/m0/s1
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3.60n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of human kidney


J Med Chem 32: 391-6 (1989)


BindingDB Entry DOI: 10.7270/Q2GM8688
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50016756
PNG
(CHEMBL265591 | c(Pmp-D-Tyr(Et)-Phe-Val-Asn-Cys)-Pr...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCCC2C(=O)NCCCCNC(N)=N)cc1
Show InChI InChI=1S/C51H75N11O9S2/c1-4-71-35-19-17-34(18-20-35)27-36-44(65)58-37(26-33-14-7-5-8-15-33)46(67)61-43(32(2)3)48(69)59-38(28-41(52)63)45(66)60-39(30-72-31-73-51(29-42(64)57-36)21-9-6-10-22-51)49(70)62-25-13-16-40(62)47(68)55-23-11-12-24-56-50(53)54/h5,7-8,14-15,17-20,32,36-40,43H,4,6,9-13,16,21-31H2,1-3H3,(H2,52,63)(H,55,68)(H,57,64)(H,58,65)(H,59,69)(H,60,66)(H,61,67)(H4,53,54,56)/t36-,37-,38-,39-,40?,43+/m1/s1
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3.70n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of human kidney


J Med Chem 32: 391-6 (1989)


BindingDB Entry DOI: 10.7270/Q2GM8688
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50020654
PNG
(1-[19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzy...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(N)=N)C(N)=O)cc1
Show InChI InChI=1S/C51H74N12O10S2/c1-4-73-33-19-17-32(18-20-33)26-35-44(67)59-36(25-31-13-7-5-8-14-31)46(69)62-42(30(2)3)48(71)60-37(27-40(52)64)45(68)61-38(29-74-75-51(28-41(65)57-35)21-9-6-10-22-51)49(72)63-24-12-16-39(63)47(70)58-34(43(53)66)15-11-23-56-50(54)55/h5,7-8,13-14,17-20,30,34-39,42H,4,6,9-12,15-16,21-29H2,1-3H3,(H2,52,64)(H2,53,66)(H,57,65)(H,58,70)(H,59,67)(H,60,71)(H,61,68)(H,62,69)(H4,54,55,56)/t34-,35-,36-,37-,38-,39+,42+/m1/s1
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3.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of [3H]-LVP binding to vasopressin receptor in medullary membranes of pig kidney.


J Med Chem 28: 1759-60 (1986)


BindingDB Entry DOI: 10.7270/Q2CC0ZNX
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50016753
PNG
(1-[20-Benzyl-14-carbamoylmethyl-23-(4-ethoxy-benzy...)
Show SMILES [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6@H]-2-[#7]-[#6](=O)-[#6]C3([#6]-[#6]-[#6]-[#6]-[#6]3)[#16]-[#6]-[#16]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-c3ccccc3)-[#7]-[#6]-2=O)-[#6](-[#6])-[#6])-[#6](=O)-[#7]-2-[#6]-[#6]-[#6]-[#6@H]-2-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](-[#7])=O)cc1
Show InChI InChI=1S/C54H79N13O11S2/c1-4-78-35-19-17-34(18-20-35)26-37-47(72)63-38(25-33-13-7-5-8-14-33)49(74)66-45(32(2)3)51(76)64-39(27-42(55)68)48(73)65-40(30-79-31-80-54(28-44(70)61-37)21-9-6-10-22-54)52(77)67-24-12-16-41(67)50(75)62-36(15-11-23-59-53(57)58)46(71)60-29-43(56)69/h5,7-8,13-14,17-20,32,36-41,45H,4,6,9-12,15-16,21-31H2,1-3H3,(H2,55,68)(H2,56,69)(H,60,71)(H,61,70)(H,62,75)(H,63,72)(H,64,76)(H,65,73)(H,66,74)(H4,57,58,59)/t36-,37+,38+,39+,40+,41-,45-/m0/s1
UniProtKB/SwissProt

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4.20n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of human kidney


J Med Chem 32: 391-6 (1989)


BindingDB Entry DOI: 10.7270/Q2GM8688
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50016757
PNG
(1-[20-Benzyl-14-carbamoylmethyl-23-(4-ethoxy-benzy...)
Show SMILES [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6@H]-2-[#7]-[#6](=O)-[#6]C3([#6]-[#6]-[#6]-[#6]-[#6]3)[#16]-[#6]-[#16]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-c3ccccc3)-[#7]-[#6]-2=O)-[#6](-[#6])-[#6])-[#6](=O)-[#7]-2-[#6]-[#6]-[#6]-[#6@H]-2-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#7])=O)cc1
Show InChI InChI=1S/C52H76N12O10S2/c1-4-74-34-19-17-33(18-20-34)26-36-45(68)60-37(25-32-13-7-5-8-14-32)47(70)63-43(31(2)3)49(72)61-38(27-41(53)65)46(69)62-39(29-75-30-76-52(28-42(66)58-36)21-9-6-10-22-52)50(73)64-24-12-16-40(64)48(71)59-35(44(54)67)15-11-23-57-51(55)56/h5,7-8,13-14,17-20,31,35-40,43H,4,6,9-12,15-16,21-30H2,1-3H3,(H2,53,65)(H2,54,67)(H,58,66)(H,59,71)(H,60,68)(H,61,72)(H,62,69)(H,63,70)(H4,55,56,57)/t35-,36+,37+,38+,39+,40-,43-/m0/s1
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4.40n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney


J Med Chem 32: 391-6 (1989)


BindingDB Entry DOI: 10.7270/Q2GM8688
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50020655
PNG
(CHEMBL408474 | [6-Amino-2-({1-[19-amino-13-benzyl-...)
Show SMILES NCCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(O)=O
Show InChI InChI=1S/C46H64N12O13S2/c47-17-5-4-9-29(40(65)51-22-38(62)63)53-45(70)35-10-6-18-58(35)46(71)34-24-73-72-23-28(48)39(64)54-31(20-26-11-13-27(59)14-12-26)43(68)55-32(19-25-7-2-1-3-8-25)42(67)52-30(15-16-36(49)60)41(66)56-33(21-37(50)61)44(69)57-34/h1-3,7-8,11-14,28-35,59H,4-6,9-10,15-24,47-48H2,(H2,49,60)(H2,50,61)(H,51,65)(H,52,67)(H,53,70)(H,54,64)(H,55,68)(H,56,66)(H,57,69)(H,62,63)/t28-,29+,30-,31-,32+,33+,34+,35-/m1/s1
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4.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of hog kidney renin


J Med Chem 28: 1759-60 (1986)


BindingDB Entry DOI: 10.7270/Q2CC0ZNX
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50016747
PNG
(1-[20-Benzyl-14-carbamoylmethyl-23-(4-ethoxy-benzy...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@H]2C(=O)NCCN)cc1
Show InChI InChI=1S/C48H69N9O9S2/c1-4-66-33-17-15-32(16-18-33)25-34-42(60)53-35(24-31-12-7-5-8-13-31)44(62)56-41(30(2)3)46(64)54-36(26-39(50)58)43(61)55-37(47(65)57-23-11-14-38(57)45(63)51-22-21-49)28-67-29-68-48(27-40(59)52-34)19-9-6-10-20-48/h5,7-8,12-13,15-18,30,34-38,41H,4,6,9-11,14,19-29,49H2,1-3H3,(H2,50,58)(H,51,63)(H,52,59)(H,53,60)(H,54,64)(H,55,61)(H,56,62)/t34-,35-,36-,37-,38+,41+/m1/s1
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4.70n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney


J Med Chem 32: 391-6 (1989)


BindingDB Entry DOI: 10.7270/Q2GM8688
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50016747
PNG
(1-[20-Benzyl-14-carbamoylmethyl-23-(4-ethoxy-benzy...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@H]2C(=O)NCCN)cc1
Show InChI InChI=1S/C48H69N9O9S2/c1-4-66-33-17-15-32(16-18-33)25-34-42(60)53-35(24-31-12-7-5-8-13-31)44(62)56-41(30(2)3)46(64)54-36(26-39(50)58)43(61)55-37(47(65)57-23-11-14-38(57)45(63)51-22-21-49)28-67-29-68-48(27-40(59)52-34)19-9-6-10-20-48/h5,7-8,12-13,15-18,30,34-38,41H,4,6,9-11,14,19-29,49H2,1-3H3,(H2,50,58)(H,51,63)(H,52,59)(H,53,60)(H,54,64)(H,55,61)(H,56,62)/t34-,35-,36-,37-,38+,41+/m1/s1
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4.80n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of human kidney


J Med Chem 32: 391-6 (1989)


BindingDB Entry DOI: 10.7270/Q2GM8688
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50016753
PNG
(1-[20-Benzyl-14-carbamoylmethyl-23-(4-ethoxy-benzy...)
Show SMILES [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6@H]-2-[#7]-[#6](=O)-[#6]C3([#6]-[#6]-[#6]-[#6]-[#6]3)[#16]-[#6]-[#16]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-c3ccccc3)-[#7]-[#6]-2=O)-[#6](-[#6])-[#6])-[#6](=O)-[#7]-2-[#6]-[#6]-[#6]-[#6@H]-2-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](-[#7])=O)cc1
Show InChI InChI=1S/C54H79N13O11S2/c1-4-78-35-19-17-34(18-20-35)26-37-47(72)63-38(25-33-13-7-5-8-14-33)49(74)66-45(32(2)3)51(76)64-39(27-42(55)68)48(73)65-40(30-79-31-80-54(28-44(70)61-37)21-9-6-10-22-54)52(77)67-24-12-16-41(67)50(75)62-36(15-11-23-59-53(57)58)46(71)60-29-43(56)69/h5,7-8,13-14,17-20,32,36-41,45H,4,6,9-12,15-16,21-31H2,1-3H3,(H2,55,68)(H2,56,69)(H,60,71)(H,61,70)(H,62,75)(H,63,72)(H,64,76)(H,65,73)(H,66,74)(H4,57,58,59)/t36-,37+,38+,39+,40+,41-,45-/m0/s1
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5.60n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney


J Med Chem 32: 391-6 (1989)


BindingDB Entry DOI: 10.7270/Q2GM8688
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50016760
PNG
(19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzyl)-...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N[C@H](CCCCN)C(N)=O)cc1
Show InChI InChI=1S/C46H67N9O9S2/c1-4-64-31-18-16-30(17-19-31)24-33-41(59)52-34(23-29-13-7-5-8-14-29)43(61)55-39(28(2)3)45(63)53-35(25-37(48)56)42(60)54-36(44(62)51-32(40(49)58)15-9-12-22-47)27-65-66-46(26-38(57)50-33)20-10-6-11-21-46/h5,7-8,13-14,16-19,28,32-36,39H,4,6,9-12,15,20-27,47H2,1-3H3,(H2,48,56)(H2,49,58)(H,50,57)(H,51,62)(H,52,59)(H,53,63)(H,54,60)(H,55,61)/t32-,33-,34-,35-,36-,39+/m1/s1
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5.80n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney


J Med Chem 32: 391-6 (1989)


BindingDB Entry DOI: 10.7270/Q2GM8688
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50016760
PNG
(19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzyl)-...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N[C@H](CCCCN)C(N)=O)cc1
Show InChI InChI=1S/C46H67N9O9S2/c1-4-64-31-18-16-30(17-19-31)24-33-41(59)52-34(23-29-13-7-5-8-14-29)43(61)55-39(28(2)3)45(63)53-35(25-37(48)56)42(60)54-36(44(62)51-32(40(49)58)15-9-12-22-47)27-65-66-46(26-38(57)50-33)20-10-6-11-21-46/h5,7-8,13-14,16-19,28,32-36,39H,4,6,9-12,15,20-27,47H2,1-3H3,(H2,48,56)(H2,49,58)(H,50,57)(H,51,62)(H,52,59)(H,53,63)(H,54,60)(H,55,61)/t32-,33-,34-,35-,36-,39+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney.


J Med Chem 28: 1759-60 (1986)


BindingDB Entry DOI: 10.7270/Q2CC0ZNX
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50016756
PNG
(CHEMBL265591 | c(Pmp-D-Tyr(Et)-Phe-Val-Asn-Cys)-Pr...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCCC2C(=O)NCCCCNC(N)=N)cc1
Show InChI InChI=1S/C51H75N11O9S2/c1-4-71-35-19-17-34(18-20-35)27-36-44(65)58-37(26-33-14-7-5-8-15-33)46(67)61-43(32(2)3)48(69)59-38(28-41(52)63)45(66)60-39(30-72-31-73-51(29-42(64)57-36)21-9-6-10-22-51)49(70)62-25-13-16-40(62)47(68)55-23-11-12-24-56-50(53)54/h5,7-8,14-15,17-20,32,36-40,43H,4,6,9-13,16,21-31H2,1-3H3,(H2,52,63)(H,55,68)(H,57,64)(H,58,65)(H,59,69)(H,60,66)(H,61,67)(H4,53,54,56)/t36-,37-,38-,39-,40?,43+/m1/s1
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6n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney


J Med Chem 32: 391-6 (1989)


BindingDB Entry DOI: 10.7270/Q2GM8688
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50020653
PNG
(1-[19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzy...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(N)=O)cc1
Show InChI InChI=1S/C53H77N13O11S2/c1-4-77-34-19-17-33(18-20-34)26-36-46(71)62-37(25-32-13-7-5-8-14-32)48(73)65-44(31(2)3)50(75)63-38(27-41(54)67)47(72)64-39(30-78-79-53(28-43(69)60-36)21-9-6-10-22-53)51(76)66-24-12-16-40(66)49(74)61-35(15-11-23-58-52(56)57)45(70)59-29-42(55)68/h5,7-8,13-14,17-20,31,35-40,44H,4,6,9-12,15-16,21-30H2,1-3H3,(H2,54,67)(H2,55,68)(H,59,70)(H,60,69)(H,61,74)(H,62,71)(H,63,75)(H,64,72)(H,65,73)(H4,56,57,58)/t35-,36-,37-,38-,39-,40+,44+/m1/s1
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6.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney.


J Med Chem 28: 1759-60 (1986)


BindingDB Entry DOI: 10.7270/Q2CC0ZNX
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50016755
PNG
(20-Benzyl-14-carbamoylmethyl-23-(4-ethoxy-benzyl)-...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)NCCCCCN)cc1
Show InChI InChI=1S/C46H68N8O8S2/c1-4-62-33-18-16-32(17-19-33)25-34-42(58)51-35(24-31-14-8-5-9-15-31)44(60)54-40(30(2)3)45(61)52-36(26-38(48)55)43(59)53-37(41(57)49-23-13-7-12-22-47)28-63-29-64-46(27-39(56)50-34)20-10-6-11-21-46/h5,8-9,14-19,30,34-37,40H,4,6-7,10-13,20-29,47H2,1-3H3,(H2,48,55)(H,49,57)(H,50,56)(H,51,58)(H,52,61)(H,53,59)(H,54,60)/t34-,35-,36-,37-,40+/m1/s1
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6.60n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant for vasopressin-stimulated adenylate cyclase (Vasopressin V2 receptor) of medullary membranes of human kidney


J Med Chem 32: 391-6 (1989)


BindingDB Entry DOI: 10.7270/Q2GM8688
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50020651
PNG
(19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzyl)-...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)NCCCCCN)cc1
Show InChI InChI=1S/C45H66N8O8S2/c1-4-61-32-18-16-31(17-19-32)25-33-41(57)50-34(24-30-14-8-5-9-15-30)43(59)53-39(29(2)3)44(60)51-35(26-37(47)54)42(58)52-36(40(56)48-23-13-7-12-22-46)28-62-63-45(27-38(55)49-33)20-10-6-11-21-45/h5,8-9,14-19,29,33-36,39H,4,6-7,10-13,20-28,46H2,1-3H3,(H2,47,54)(H,48,56)(H,49,55)(H,50,57)(H,51,60)(H,52,58)(H,53,59)/t33-,34-,35-,36-,39+/m1/s1
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6.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of [3H]-LVP binding to vasopressin receptor in medullary membranes of pig kidney.


J Med Chem 28: 1759-60 (1986)


BindingDB Entry DOI: 10.7270/Q2CC0ZNX
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50016755
PNG
(20-Benzyl-14-carbamoylmethyl-23-(4-ethoxy-benzyl)-...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)NCCCCCN)cc1
Show InChI InChI=1S/C46H68N8O8S2/c1-4-62-33-18-16-32(17-19-33)25-34-42(58)51-35(24-31-14-8-5-9-15-31)44(60)54-40(30(2)3)45(61)52-36(26-38(48)55)43(59)53-37(41(57)49-23-13-7-12-22-47)28-63-29-64-46(27-39(56)50-34)20-10-6-11-21-46/h5,8-9,14-19,30,34-37,40H,4,6-7,10-13,20-29,47H2,1-3H3,(H2,48,55)(H,49,57)(H,50,56)(H,51,58)(H,52,61)(H,53,59)(H,54,60)/t34-,35-,36-,37-,40+/m1/s1
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6.80n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney (Vasopressin V2 receptor)


J Med Chem 32: 391-6 (1989)


BindingDB Entry DOI: 10.7270/Q2GM8688
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50020652
PNG
(1-[19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzy...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@@H]2C(=O)NCCCCCN)cc1
Show InChI InChI=1S/C50H73N9O9S2/c1-4-68-35-20-18-34(19-21-35)28-36-44(62)55-37(27-33-15-8-5-9-16-33)46(64)58-43(32(2)3)48(66)56-38(29-41(52)60)45(63)57-39(31-69-70-50(30-42(61)54-36)22-10-6-11-23-50)49(67)59-26-14-17-40(59)47(65)53-25-13-7-12-24-51/h5,8-9,15-16,18-21,32,36-40,43H,4,6-7,10-14,17,22-31,51H2,1-3H3,(H2,52,60)(H,53,65)(H,54,61)(H,55,62)(H,56,66)(H,57,63)(H,58,64)/t36-,37-,38-,39-,40-,43+/m1/s1
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7.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of [3H]-LVP binding to vasopressin receptor in medullary membranes of pig kidney.


J Med Chem 28: 1759-60 (1986)


BindingDB Entry DOI: 10.7270/Q2CC0ZNX
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50016763
PNG
(1-[20-Benzyl-14-carbamoylmethyl-23-(4-ethoxy-benzy...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@H]2C(=O)NCCCCN)cc1
Show InChI InChI=1S/C50H73N9O9S2/c1-4-68-35-19-17-34(18-20-35)27-36-44(62)55-37(26-33-14-7-5-8-15-33)46(64)58-43(32(2)3)48(66)56-38(28-41(52)60)45(63)57-39(30-69-31-70-50(29-42(61)54-36)21-9-6-10-22-50)49(67)59-25-13-16-40(59)47(65)53-24-12-11-23-51/h5,7-8,14-15,17-20,32,36-40,43H,4,6,9-13,16,21-31,51H2,1-3H3,(H2,52,60)(H,53,65)(H,54,61)(H,55,62)(H,56,66)(H,57,63)(H,58,64)/t36-,37-,38-,39-,40+,43+/m1/s1
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7.60n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of human kidney


J Med Chem 32: 391-6 (1989)


BindingDB Entry DOI: 10.7270/Q2GM8688
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50016754
PNG
(1-[20-Benzyl-14-carbamoylmethyl-23-(4-ethoxy-benzy...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCCC2C(=O)NCCCCCN)cc1
Show InChI InChI=1S/C51H75N9O9S2/c1-4-69-36-20-18-35(19-21-36)28-37-45(63)56-38(27-34-15-8-5-9-16-34)47(65)59-44(33(2)3)49(67)57-39(29-42(53)61)46(64)58-40(31-70-32-71-51(30-43(62)55-37)22-10-6-11-23-51)50(68)60-26-14-17-41(60)48(66)54-25-13-7-12-24-52/h5,8-9,15-16,18-21,33,37-41,44H,4,6-7,10-14,17,22-32,52H2,1-3H3,(H2,53,61)(H,54,66)(H,55,62)(H,56,63)(H,57,67)(H,58,64)(H,59,65)/t37-,38-,39-,40-,41?,44+/m1/s1
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8.30n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney


J Med Chem 32: 391-6 (1989)


BindingDB Entry DOI: 10.7270/Q2GM8688
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50016761
PNG
(1-[20-Benzyl-14-carbamoylmethyl-23-(4-ethoxy-benzy...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)cc1
Show InChI InChI=1S/C52H76N10O10S2/c1-4-72-35-20-18-34(19-21-35)27-37-46(66)58-38(26-33-14-7-5-8-15-33)48(68)61-44(32(2)3)50(70)59-39(28-42(54)63)47(67)60-40(30-73-31-74-52(29-43(64)56-37)22-10-6-11-23-52)51(71)62-25-13-17-41(62)49(69)57-36(45(55)65)16-9-12-24-53/h5,7-8,14-15,18-21,32,36-41,44H,4,6,9-13,16-17,22-31,53H2,1-3H3,(H2,54,63)(H2,55,65)(H,56,64)(H,57,69)(H,58,66)(H,59,70)(H,60,67)(H,61,68)/t36-,37+,38-,39-,40+,41-,44-/m0/s1
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9.40n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney


J Med Chem 32: 391-6 (1989)


BindingDB Entry DOI: 10.7270/Q2GM8688
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50020656
PNG
(1-[19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzy...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCCN)C(N)=O)cc1
Show InChI InChI=1S/C51H74N10O10S2/c1-4-71-34-20-18-33(19-21-34)27-36-45(65)57-37(26-32-14-7-5-8-15-32)47(67)60-43(31(2)3)49(69)58-38(28-41(53)62)46(66)59-39(30-72-73-51(29-42(63)55-36)22-10-6-11-23-51)50(70)61-25-13-17-40(61)48(68)56-35(44(54)64)16-9-12-24-52/h5,7-8,14-15,18-21,31,35-40,43H,4,6,9-13,16-17,22-30,52H2,1-3H3,(H2,53,62)(H2,54,64)(H,55,63)(H,56,68)(H,57,65)(H,58,69)(H,59,66)(H,60,67)/t35-,36-,37-,38-,39-,40+,43+/m1/s1
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9.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney.


J Med Chem 28: 1759-60 (1986)


BindingDB Entry DOI: 10.7270/Q2CC0ZNX
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50016763
PNG
(1-[20-Benzyl-14-carbamoylmethyl-23-(4-ethoxy-benzy...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@H]2C(=O)NCCCCN)cc1
Show InChI InChI=1S/C50H73N9O9S2/c1-4-68-35-19-17-34(18-20-35)27-36-44(62)55-37(26-33-14-7-5-8-15-33)46(64)58-43(32(2)3)48(66)56-38(28-41(52)60)45(63)57-39(30-69-31-70-50(29-42(61)54-36)21-9-6-10-22-50)49(67)59-25-13-16-40(59)47(65)53-24-12-11-23-51/h5,7-8,14-15,17-20,32,36-40,43H,4,6,9-13,16,21-31,51H2,1-3H3,(H2,52,60)(H,53,65)(H,54,61)(H,55,62)(H,56,66)(H,57,63)(H,58,64)/t36-,37-,38-,39-,40+,43+/m1/s1
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10n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney


J Med Chem 32: 391-6 (1989)


BindingDB Entry DOI: 10.7270/Q2GM8688
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254456
PNG
(CHEMBL447392 | N-(2-chlorobenzyl)-2-(N-(4-isobutox...)
Show SMILES COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1OCC(C)C
Show InChI InChI=1S/C33H43ClN4O5S/c1-25(2)24-43-31-14-11-27(19-32(31)42-4)22-38(23-33(39)35-20-28-7-5-6-8-30(28)34)44(40,41)29-12-9-26(10-13-29)21-37-17-15-36(3)16-18-37/h5-14,19,25H,15-18,20-24H2,1-4H3,(H,35,39)
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11n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50016762
PNG
(20-Benzyl-14-carbamoylmethyl-23-(4-ethoxy-benzyl)-...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)NCCCCCN=C(N)CN)cc1 |w:61.63|
Show InChI InChI=1S/C48H72N10O8S2/c1-4-66-34-18-16-33(17-19-34)25-35-44(62)55-36(24-32-14-8-5-9-15-32)46(64)58-42(31(2)3)47(65)56-37(26-40(51)59)45(63)57-38(43(61)53-23-13-7-12-22-52-39(50)28-49)29-67-30-68-48(27-41(60)54-35)20-10-6-11-21-48/h5,8-9,14-19,31,35-38,42H,4,6-7,10-13,20-30,49H2,1-3H3,(H2,50,52)(H2,51,59)(H,53,61)(H,54,60)(H,55,62)(H,56,65)(H,57,63)(H,58,64)/t35-,36-,37-,38-,42+/m1/s1
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11n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney (Vasopressin V2 receptor)


J Med Chem 32: 391-6 (1989)


BindingDB Entry DOI: 10.7270/Q2GM8688
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50016750
PNG
(1-[20-Benzyl-14-carbamoylmethyl-23-(4-ethoxy-benzy...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCCC2C(=O)NCc2cccc(CN)c2)cc1
Show InChI InChI=1S/C54H73N9O9S2/c1-4-72-39-20-18-36(19-21-39)27-40-48(66)59-41(26-35-13-7-5-8-14-35)50(68)62-47(34(2)3)52(70)60-42(28-45(56)64)49(67)61-43(32-73-33-74-54(29-46(65)58-40)22-9-6-10-23-54)53(71)63-24-12-17-44(63)51(69)57-31-38-16-11-15-37(25-38)30-55/h5,7-8,11,13-16,18-21,25,34,40-44,47H,4,6,9-10,12,17,22-24,26-33,55H2,1-3H3,(H2,56,64)(H,57,69)(H,58,65)(H,59,66)(H,60,70)(H,61,67)(H,62,68)/t40-,41-,42-,43-,44?,47+/m1/s1
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11n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney (Vasopressin V2 receptor)


J Med Chem 32: 391-6 (1989)


BindingDB Entry DOI: 10.7270/Q2GM8688
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50020653
PNG
(1-[19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzy...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(N)=O)cc1
Show InChI InChI=1S/C53H77N13O11S2/c1-4-77-34-19-17-33(18-20-34)26-36-46(71)62-37(25-32-13-7-5-8-14-32)48(73)65-44(31(2)3)50(75)63-38(27-41(54)67)47(72)64-39(30-78-79-53(28-43(69)60-36)21-9-6-10-22-53)51(76)66-24-12-16-40(66)49(74)61-35(15-11-23-58-52(56)57)45(70)59-29-42(55)68/h5,7-8,13-14,17-20,31,35-40,44H,4,6,9-12,15-16,21-30H2,1-3H3,(H2,54,67)(H2,55,68)(H,59,70)(H,60,69)(H,61,74)(H,62,71)(H,63,75)(H,64,72)(H,65,73)(H4,56,57,58)/t35-,36-,37-,38-,39-,40+,44+/m1/s1
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12n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of [3H]-LVP binding to vasopressin receptor in medullary membranes of pig kidney.


J Med Chem 28: 1759-60 (1986)


BindingDB Entry DOI: 10.7270/Q2CC0ZNX
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50020654
PNG
(1-[19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzy...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(N)=N)C(N)=O)cc1
Show InChI InChI=1S/C51H74N12O10S2/c1-4-73-33-19-17-32(18-20-33)26-35-44(67)59-36(25-31-13-7-5-8-14-31)46(69)62-42(30(2)3)48(71)60-37(27-40(52)64)45(68)61-38(29-74-75-51(28-41(65)57-35)21-9-6-10-22-51)49(72)63-24-12-16-39(63)47(70)58-34(43(53)66)15-11-23-56-50(54)55/h5,7-8,13-14,17-20,30,34-39,42H,4,6,9-12,15-16,21-29H2,1-3H3,(H2,52,64)(H2,53,66)(H,57,65)(H,58,70)(H,59,67)(H,60,71)(H,61,68)(H,62,69)(H4,54,55,56)/t34-,35-,36-,37-,38-,39+,42+/m1/s1
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12n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney.


J Med Chem 28: 1759-60 (1986)


BindingDB Entry DOI: 10.7270/Q2CC0ZNX
More data for this
Ligand-Target Pair
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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15n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant of ritonavir towards HIV protease was determined


Bioorg Med Chem Lett 7: 699-704 (1997)


Article DOI: 10.1016/S0960-894X(97)00080-2
BindingDB Entry DOI: 10.7270/Q23N23C1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vasopressin V2 receptor


(Sus scrofa)
BDBM50020651
PNG
(19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzyl)-...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)NCCCCCN)cc1
Show InChI InChI=1S/C45H66N8O8S2/c1-4-61-32-18-16-31(17-19-32)25-33-41(57)50-34(24-30-14-8-5-9-15-30)43(59)53-39(29(2)3)44(60)51-35(26-37(47)54)42(58)52-36(40(56)48-23-13-7-12-22-46)28-62-63-45(27-38(55)49-33)20-10-6-11-21-45/h5,8-9,14-19,29,33-36,39H,4,6-7,10-13,20-28,46H2,1-3H3,(H2,47,54)(H,48,56)(H,49,55)(H,50,57)(H,51,60)(H,52,58)(H,53,59)/t33-,34-,35-,36-,39+/m1/s1
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19n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney.


J Med Chem 28: 1759-60 (1986)


BindingDB Entry DOI: 10.7270/Q2CC0ZNX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254457
PNG
(CHEMBL443207 | N-(2-chlorobenzyl)-2-(N-(3-chloro-4...)
Show SMILES CC(C)COc1ccc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cl
Show InChI InChI=1S/C32H40Cl2N4O4S/c1-24(2)23-42-31-13-10-26(18-30(31)34)21-38(22-32(39)35-19-27-6-4-5-7-29(27)33)43(40,41)28-11-8-25(9-12-28)20-37-16-14-36(3)15-17-37/h4-13,18,24H,14-17,19-23H2,1-3H3,(H,35,39)
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21n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50016760
PNG
(19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzyl)-...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N[C@H](CCCCN)C(N)=O)cc1
Show InChI InChI=1S/C46H67N9O9S2/c1-4-64-31-18-16-30(17-19-31)24-33-41(59)52-34(23-29-13-7-5-8-14-29)43(61)55-39(28(2)3)45(63)53-35(25-37(48)56)42(60)54-36(44(62)51-32(40(49)58)15-9-12-22-47)27-65-66-46(26-38(57)50-33)20-10-6-11-21-46/h5,7-8,13-14,16-19,28,32-36,39H,4,6,9-12,15,20-27,47H2,1-3H3,(H2,48,56)(H2,49,58)(H,50,57)(H,51,62)(H,52,59)(H,53,63)(H,54,60)(H,55,61)/t32-,33-,34-,35-,36-,39+/m1/s1
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26n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney.


J Med Chem 28: 1759-60 (1986)


BindingDB Entry DOI: 10.7270/Q2CC0ZNX
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50016749
PNG
(20-Benzyl-14-carbamoylmethyl-23-(4-ethoxy-benzyl)-...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)NCCCCN)cc1
Show InChI InChI=1S/C45H66N8O8S2/c1-4-61-32-17-15-31(16-18-32)24-33-41(57)50-34(23-30-13-7-5-8-14-30)43(59)53-39(29(2)3)44(60)51-35(25-37(47)54)42(58)52-36(40(56)48-22-12-11-21-46)27-62-28-63-45(26-38(55)49-33)19-9-6-10-20-45/h5,7-8,13-18,29,33-36,39H,4,6,9-12,19-28,46H2,1-3H3,(H2,47,54)(H,48,56)(H,49,55)(H,50,57)(H,51,60)(H,52,58)(H,53,59)/t33-,34-,35-,36-,39+/m1/s1
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27n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney (Vasopressin V2 receptor)


J Med Chem 32: 391-6 (1989)


BindingDB Entry DOI: 10.7270/Q2GM8688
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50016746
PNG
(1-[20-Benzyl-14-carbamoylmethyl-23-(4-ethoxy-benzy...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCCC2C(=O)NCCCCCCN)cc1
Show InChI InChI=1S/C52H77N9O9S2/c1-4-70-37-21-19-36(20-22-37)29-38-46(64)57-39(28-35-16-9-7-10-17-35)48(66)60-45(34(2)3)50(68)58-40(30-43(54)62)47(65)59-41(32-71-33-72-52(31-44(63)56-38)23-11-8-12-24-52)51(69)61-27-15-18-42(61)49(67)55-26-14-6-5-13-25-53/h7,9-10,16-17,19-22,34,38-42,45H,4-6,8,11-15,18,23-33,53H2,1-3H3,(H2,54,62)(H,55,67)(H,56,63)(H,57,64)(H,58,68)(H,59,65)(H,60,66)/t38-,39-,40-,41-,42?,45+/m1/s1
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28n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney


J Med Chem 32: 391-6 (1989)


BindingDB Entry DOI: 10.7270/Q2GM8688
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50016759
PNG
(1-[20-Benzyl-14-carbamoylmethyl-23-(4-ethoxy-benzy...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCCC2C(=O)NCc2ccc(CN)cc2)cc1
Show InChI InChI=1S/C54H73N9O9S2/c1-4-72-39-21-19-36(20-22-39)27-40-48(66)59-41(26-35-12-7-5-8-13-35)50(68)62-47(34(2)3)52(70)60-42(28-45(56)64)49(67)61-43(32-73-33-74-54(29-46(65)58-40)23-9-6-10-24-54)53(71)63-25-11-14-44(63)51(69)57-31-38-17-15-37(30-55)16-18-38/h5,7-8,12-13,15-22,34,40-44,47H,4,6,9-11,14,23-33,55H2,1-3H3,(H2,56,64)(H,57,69)(H,58,65)(H,59,66)(H,60,70)(H,61,67)(H,62,68)/t40-,41-,42-,43-,44?,47+/m1/s1
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28n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney (Vasopressin V2 receptor)


J Med Chem 32: 391-6 (1989)


BindingDB Entry DOI: 10.7270/Q2GM8688
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50020652
PNG
(1-[19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzy...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@@H]2C(=O)NCCCCCN)cc1
Show InChI InChI=1S/C50H73N9O9S2/c1-4-68-35-20-18-34(19-21-35)28-36-44(62)55-37(27-33-15-8-5-9-16-33)46(64)58-43(32(2)3)48(66)56-38(29-41(52)60)45(63)57-39(31-69-70-50(30-42(61)54-36)22-10-6-11-23-50)49(67)59-26-14-17-40(59)47(65)53-25-13-7-12-24-51/h5,8-9,15-16,18-21,32,36-40,43H,4,6-7,10-14,17,22-31,51H2,1-3H3,(H2,52,60)(H,53,65)(H,54,61)(H,55,62)(H,56,66)(H,57,63)(H,58,64)/t36-,37-,38-,39-,40-,43+/m1/s1
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30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of [3H]-LVP binding to vasopressin receptor in medullary membranes of pig kidney.


J Med Chem 28: 1759-60 (1986)


BindingDB Entry DOI: 10.7270/Q2CC0ZNX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254458
PNG
(CHEMBL452238 | N-(2-chlorobenzyl)-2-(N-(4-isobutox...)
Show SMILES COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCCCC3)cc2)ccc1OCC(C)C
Show InChI InChI=1S/C33H42ClN3O5S/c1-25(2)24-42-31-16-13-27(19-32(31)41-3)22-37(23-33(38)35-20-28-9-5-6-10-30(28)34)43(39,40)29-14-11-26(12-15-29)21-36-17-7-4-8-18-36/h5-6,9-16,19,25H,4,7-8,17-18,20-24H2,1-3H3,(H,35,38)
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34n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]desArg from human B1 in human WI 38 cells


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50020656
PNG
(1-[19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzy...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCCN)C(N)=O)cc1
Show InChI InChI=1S/C51H74N10O10S2/c1-4-71-34-20-18-33(19-21-34)27-36-45(65)57-37(26-32-14-7-5-8-15-32)47(67)60-43(31(2)3)49(69)58-38(28-41(53)62)46(66)59-39(30-72-73-51(29-42(63)55-36)22-10-6-11-23-51)50(70)61-25-13-17-40(61)48(68)56-35(44(54)64)16-9-12-24-52/h5,7-8,14-15,18-21,31,35-40,43H,4,6,9-13,16-17,22-30,52H2,1-3H3,(H2,53,62)(H2,54,64)(H,55,63)(H,56,68)(H,57,65)(H,58,69)(H,59,66)(H,60,67)/t35-,36-,37-,38-,39-,40+,43+/m1/s1
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37n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney.


J Med Chem 28: 1759-60 (1986)


BindingDB Entry DOI: 10.7270/Q2CC0ZNX
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50254456
PNG
(CHEMBL447392 | N-(2-chlorobenzyl)-2-(N-(4-isobutox...)
Show SMILES COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1OCC(C)C
Show InChI InChI=1S/C33H43ClN4O5S/c1-25(2)24-43-31-14-11-27(19-32(31)42-4)22-38(23-33(39)35-20-28-7-5-6-8-30(28)34)44(40,41)29-12-9-26(10-13-29)21-37-17-15-36(3)16-18-37/h5-14,19,25H,15-18,20-24H2,1-4H3,(H,35,39)
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37n/an/an/an/an/an/an/an/a



Pharmacopeia Inc

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned B1 receptor expressed in african green monkey COS7 cells by calcium mobilization assay


Bioorg Med Chem Lett 19: 119-22 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.005
BindingDB Entry DOI: 10.7270/Q2KH0N6M
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50016748
PNG
(1-[20-Benzyl-14-carbamoylmethyl-23-(4-ethoxy-benzy...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCCC2C(=O)NCCCCCCCN)cc1
Show InChI InChI=1S/C53H79N9O9S2/c1-4-71-38-22-20-37(21-23-38)30-39-47(65)58-40(29-36-17-10-8-11-18-36)49(67)61-46(35(2)3)51(69)59-41(31-44(55)63)48(66)60-42(33-72-34-73-53(32-45(64)57-39)24-12-9-13-25-53)52(70)62-28-16-19-43(62)50(68)56-27-15-7-5-6-14-26-54/h8,10-11,17-18,20-23,35,39-43,46H,4-7,9,12-16,19,24-34,54H2,1-3H3,(H2,55,63)(H,56,68)(H,57,64)(H,58,65)(H,59,69)(H,60,66)(H,61,67)/t39-,40-,41-,42-,43?,46+/m1/s1
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42n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney (Vasopressin V2 receptor)


J Med Chem 32: 391-6 (1989)


BindingDB Entry DOI: 10.7270/Q2GM8688
More data for this
Ligand-Target Pair
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