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Compile Data Set for Download or QSAR

Found 1340 hits with Last Name = 'nguyen' and Initial = 'm'   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126528
PNG
(2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...)
Show SMILES COC(=O)C(CSc1ccc(Br)cc1)n1c(=O)n2CC=CC(C(=O)NC[C@H]3CC[C@H](N)CC3)n2c1=O |wU:26.26,wD:29.30,c:20,(-5.83,6.53,;-5.06,5.2,;-3.52,5.2,;-2.75,6.53,;-2.75,3.87,;-3.52,2.54,;-5.06,2.54,;-5.83,1.21,;-5.06,-.12,;-5.83,-1.45,;-7.37,-1.45,;-8.14,-2.8,;-8.14,-.12,;-7.37,1.21,;-1.21,3.87,;-.3,5.11,;-.76,6.57,;1.17,4.64,;2.5,5.41,;3.85,4.64,;3.85,3.08,;2.5,2.31,;2.5,.77,;1.17,,;3.85,,;5.19,.77,;6.52,,;7.85,.77,;9.18,-.01,;9.18,-1.55,;10.51,-2.32,;7.84,-2.32,;6.52,-1.55,;1.17,3.08,;-.3,2.61,;-.77,1.14,)|
Show InChI InChI=1S/C24H30BrN5O5S/c1-35-22(32)20(14-36-18-10-6-16(25)7-11-18)29-23(33)28-12-2-3-19(30(28)24(29)34)21(31)27-13-15-4-8-17(26)9-5-15/h2-3,6-7,10-11,15,17,19-20H,4-5,8-9,12-14,26H2,1H3,(H,27,31)/t15-,17-,19?,20?
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0.0230n/an/an/an/an/an/an/an/a



Molecumetics

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin


Bioorg Med Chem Lett 13: 1445-9 (2003)


BindingDB Entry DOI: 10.7270/Q23F4P0T
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50198754
PNG
(CHEMBL3924888)
Show SMILES Cc1cc(O)cc(C)c1C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCCNC(N)=N)NC1=O |r|
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0.0323n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in rat brain membrane measured after 2 hrs


J Med Chem 59: 9243-9254 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01200
BindingDB Entry DOI: 10.7270/Q23B623F
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50071565
PNG
(2-(2,2-Diphenyl-ethyl)-7-methyl-1,3-dioxo-2,3,5,8-...)
Show SMILES CC1=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc2ccc(cc2)C(N)=O)n2n(C1)c(=O)n(CC(c1ccccc1)c1ccccc1)c2=O |t:1|
Show InChI InChI=1S/C38H43N7O6/c1-25-22-32(35(48)42-31(14-8-9-20-39)33(46)36(49)41-21-19-26-15-17-29(18-16-26)34(40)47)45-38(51)43(37(50)44(45)23-25)24-30(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-7,10-13,15-18,22,30-32H,8-9,14,19-21,23-24,39H2,1H3,(H2,40,47)(H,41,49)(H,42,48)
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0.0350n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the thrombin


Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126525
PNG
(2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...)
Show SMILES Cc1nc(N)ccc1CNC(=O)C1C=CCn2n1c(=O)n(C(CSc1ccc(Cl)cc1)C(=O)OC1CCCCC1)c2=O |c:14|
Show InChI InChI=1S/C29H33ClN6O5S/c1-18-19(9-14-25(31)33-18)16-32-26(37)23-8-5-15-34-28(39)35(29(40)36(23)34)24(17-42-22-12-10-20(30)11-13-22)27(38)41-21-6-3-2-4-7-21/h5,8-14,21,23-24H,2-4,6-7,15-17H2,1H3,(H2,31,33)(H,32,37)
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0.0570n/an/an/an/an/an/an/an/a



Molecumetics

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin


Bioorg Med Chem Lett 13: 1445-9 (2003)


BindingDB Entry DOI: 10.7270/Q23F4P0T
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50198760
PNG
(CHEMBL3897031)
Show SMILES Cc1cc(O)cc(C)c1C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCNC(N)=N)NC1=O |r|
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0.0637n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in rat brain membrane measured after 2 hrs


J Med Chem 59: 9243-9254 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01200
BindingDB Entry DOI: 10.7270/Q23B623F
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50198758
PNG
(CHEMBL3908315)
Show SMILES Cc1cc(O)cc(C)c1C[C@@H]1NC(=O)C(CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCNC(N)=N)NC1=O |r|
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0.0745n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in rat brain membrane measured after 2 hrs


J Med Chem 59: 9243-9254 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01200
BindingDB Entry DOI: 10.7270/Q23B623F
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50010704
PNG
(CHEMBL216640 | Dyn A(1-11)-NH2 | Dynorphin A analo...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C63H104N22O12/c1-5-37(4)51(59(96)82-45(20-13-29-75-63(71)72)60(97)85-30-14-21-48(85)58(95)79-42(52(66)89)17-9-10-26-64)84-55(92)44(19-12-28-74-62(69)70)80-54(91)43(18-11-27-73-61(67)68)81-56(93)46(31-36(2)3)83-57(94)47(33-38-15-7-6-8-16-38)78-50(88)35-76-49(87)34-77-53(90)41(65)32-39-22-24-40(86)25-23-39/h6-8,15-16,22-25,36-37,41-48,51,86H,5,9-14,17-21,26-35,64-65H2,1-4H3,(H2,66,89)(H,76,87)(H,77,90)(H,78,88)(H,79,95)(H,80,91)(H,81,93)(H,82,96)(H,83,94)(H,84,92)(H4,67,68,73)(H4,69,70,74)(H4,71,72,75)/t37-,41-,42-,43-,44-,45-,46-,47-,48-,51-/m0/s1
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0.0869n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Binding affinity was measured on opioid receptor kappa 1


J Med Chem 44: 3048-53 (2001)


BindingDB Entry DOI: 10.7270/Q28K79SN
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126521
PNG
(2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...)
Show SMILES CC(C)OC(=O)C(CSc1ccc(Br)cc1)n1c(=O)n2CC=CC(C(=O)NCc3ccc(N)nc3C)n2c1=O |c:22|
Show InChI InChI=1S/C26H29BrN6O5S/c1-15(2)38-24(35)21(14-39-19-9-7-18(27)8-10-19)32-25(36)31-12-4-5-20(33(31)26(32)37)23(34)29-13-17-6-11-22(28)30-16(17)3/h4-11,15,20-21H,12-14H2,1-3H3,(H2,28,30)(H,29,34)
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0.0870n/an/an/an/an/an/an/an/a



Molecumetics

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin


Bioorg Med Chem Lett 13: 1445-9 (2003)


BindingDB Entry DOI: 10.7270/Q23F4P0T
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001157
PNG
(CHEMBL538700)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C39H43N5O5/c1-24-17-30(45)18-25(2)31(24)22-32(40)39(49)44-23-29-16-10-9-15-28(29)21-35(44)38(48)43-34(20-27-13-7-4-8-14-27)37(47)42-33(36(41)46)19-26-11-5-3-6-12-26/h3-18,32-35,45H,19-23,40H2,1-2H3,(H2,41,46)(H,42,47)(H,43,48)/t32-,33-,34-,35-/m0/s1
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0.120n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor delta 1 determined by displacing [3H]-DSLET from rat brain membrane binding sites


J Med Chem 42: 3520-6 (1999)


Article DOI: 10.1021/jm980724+
BindingDB Entry DOI: 10.7270/Q2SJ1JT1
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50198755
PNG
(CHEMBL3979449)
Show SMILES Cc1cc(O)cc(C)c1C[C@@H]1NC(=O)CC(CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCNC(N)=N)NC1=O |r|
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0.124n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in rat brain membrane measured after 2 hrs


J Med Chem 59: 9243-9254 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01200
BindingDB Entry DOI: 10.7270/Q23B623F
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM85731
PNG
([Dmt1]DALDA)
Show SMILES [#6]-c1cc(-[#8])cc(-[#6])c1-[#6]-[#6@H](-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O
Show InChI InChI=1S/C32H49N9O5/c1-19-15-22(42)16-20(2)23(19)18-24(34)29(44)40-26(12-8-14-38-32(36)37)30(45)41-27(17-21-9-4-3-5-10-21)31(46)39-25(28(35)43)11-6-7-13-33/h3-5,9-10,15-16,24-27,42H,6-8,11-14,17-18,33-34H2,1-2H3,(H2,35,43)(H,39,46)(H,40,44)(H,41,45)(H4,36,37,38)/t24-,25-,26+,27-/m0/s1
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0.143n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by PDSP Ki Database




Eur J Med Chem 35: 895-901 (2000)


Article DOI: 10.1111/cbdd.12675
BindingDB Entry DOI: 10.7270/Q23X856N
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50198757
PNG
(CHEMBL363142)
Show SMILES [#6]-c1cc(-[#8])cc(-[#6])c1-[#6]-[#6](-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O
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0.143n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in rat brain membrane measured after 2 hrs


J Med Chem 59: 9243-9254 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01200
BindingDB Entry DOI: 10.7270/Q23B623F
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM85736
PNG
(Dmt-d-Arg-Phe-Orn-NH2 | H-Dmt-D-Arg-Phe-Orn-NH2)
Show SMILES [#6]-c1cc(-[#8])cc(-[#6])c1-[#6]-[#6@H](-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O
Show InChI InChI=1S/C31H47N9O5/c1-18-14-21(41)15-19(2)22(18)17-23(33)28(43)39-25(11-7-13-37-31(35)36)29(44)40-26(16-20-8-4-3-5-9-20)30(45)38-24(27(34)42)10-6-12-32/h3-5,8-9,14-15,23-26,41H,6-7,10-13,16-17,32-33H2,1-2H3,(H2,34,42)(H,38,45)(H,39,43)(H,40,44)(H4,35,36,37)/t23-,24-,25+,26-/m0/s1
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0.151n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by PDSP Ki Database




Eur J Med Chem 35: 895-901 (2000)


Article DOI: 10.1111/cbdd.12675
BindingDB Entry DOI: 10.7270/Q23X856N
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5c6[nH]c7ccccc7c6CC1(O)C5(CCN2CC1CC1)c34 |THB:27:26:21:31.2.3|
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
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0.182n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Tested for binding affinity against delta opioid receptor by displacing [3H]- DSLET radioligand from rat brain membrane preparations


J Med Chem 36: 3182-7 (1993)


BindingDB Entry DOI: 10.7270/Q2F190BW
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM85732
PNG
(Tmt-D-Arg-Phe-Lys-NH2)
Show SMILES [#6]-[#7]-[#6@@H](-[#6]-c1c(-[#6])cc(-[#8])cc1-[#6])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O
Show InChI InChI=1S/C33H51N9O5/c1-20-16-23(43)17-21(2)24(20)19-27(38-3)31(46)41-26(13-9-15-39-33(36)37)30(45)42-28(18-22-10-5-4-6-11-22)32(47)40-25(29(35)44)12-7-8-14-34/h4-6,10-11,16-17,25-28,38,43H,7-9,12-15,18-19,34H2,1-3H3,(H2,35,44)(H,40,47)(H,41,46)(H,42,45)(H4,36,37,39)/t25-,26+,27-,28-/m0/s1
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0.192n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by PDSP Ki Database




Eur J Med Chem 35: 895-901 (2000)


Article DOI: 10.1111/cbdd.12675
BindingDB Entry DOI: 10.7270/Q23X856N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50071575
PNG
(2,2-Dibutyl-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-...)
Show SMILES CCCCC1(CCCC)C(=O)N2CC(C)=CC(N2C1=O)C(=O)NC(CCCCN)C(=O)C(=O)NCCc1ccc(cc1)C(N)=O |c:14|
Show InChI InChI=1S/C33H48N6O6/c1-4-6-16-33(17-7-5-2)31(44)38-21-22(3)20-26(39(38)32(33)45)29(42)37-25(10-8-9-18-34)27(40)30(43)36-19-15-23-11-13-24(14-12-23)28(35)41/h11-14,20,25-26H,4-10,15-19,21,34H2,1-3H3,(H2,35,41)(H,36,43)(H,37,42)
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0.200n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the thrombin


Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM85734
PNG
(H-Hmt-D-Arg-Phe-Lys-NH2 I | H-Hmt-D-Arg-Phe-Lys-NH...)
Show SMILES [#6]-c1cc(-[#8])ccc1-[#6]-[#6@H](-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O
Show InChI InChI=1S/C31H47N9O5/c1-19-16-22(41)13-12-21(19)18-23(33)28(43)39-25(11-7-15-37-31(35)36)29(44)40-26(17-20-8-3-2-4-9-20)30(45)38-24(27(34)42)10-5-6-14-32/h2-4,8-9,12-13,16,23-26,41H,5-7,10-11,14-15,17-18,32-33H2,1H3,(H2,34,42)(H,38,45)(H,39,43)(H,40,44)(H4,35,36,37)/t23-,24-,25+,26-/m0/s1
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0.222n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by PDSP Ki Database




Eur J Med Chem 35: 895-901 (2000)


Article DOI: 10.1111/cbdd.12675
BindingDB Entry DOI: 10.7270/Q23X856N
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126508
PNG
(2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...)
Show SMILES COC(=O)C(CSc1ccc(Cl)c(Cl)c1)n1c(=O)n2CC=CC(C(=O)NC[C@H]3CC[C@H](N)CC3)n2c1=O |wU:27.27,wD:30.31,c:21,(-3.9,4.43,;-3.13,3.1,;-1.59,3.1,;-.82,4.43,;-.82,1.75,;-1.59,.42,;-3.13,.42,;-3.91,-.91,;-3.13,-2.24,;-3.9,-3.57,;-5.45,-3.57,;-6.22,-4.91,;-6.21,-2.24,;-7.76,-2.22,;-5.44,-.89,;.72,1.75,;1.63,3,;1.15,4.47,;3.1,2.52,;4.43,3.29,;5.77,2.52,;5.77,.97,;4.43,.2,;4.43,-1.34,;3.1,-2.11,;5.77,-2.11,;7.1,-1.34,;8.45,-2.11,;9.78,-1.34,;11.11,-2.12,;11.09,-3.66,;12.44,-4.42,;9.76,-4.42,;8.43,-3.65,;3.1,.97,;1.63,.51,;1.15,-.96,)|
Show InChI InChI=1S/C24H29Cl2N5O5S/c1-36-22(33)20(13-37-16-8-9-17(25)18(26)11-16)30-23(34)29-10-2-3-19(31(29)24(30)35)21(32)28-12-14-4-6-15(27)7-5-14/h2-3,8-9,11,14-15,19-20H,4-7,10,12-13,27H2,1H3,(H,28,32)/t14-,15-,19?,20?
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0.240n/an/an/an/an/an/an/an/a



Molecumetics

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin


Bioorg Med Chem Lett 13: 1445-9 (2003)


BindingDB Entry DOI: 10.7270/Q23F4P0T
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126520
PNG
(2-{5-[(6-Amino-2-methyl-pyridin-3-ylmethyl)-carbam...)
Show SMILES CCOC(=O)C(CSc1ccc(Br)cc1)n1c(=O)n2CC=CC(C(=O)NCc3ccc(N)nc3C)n2c1=O |c:21|
Show InChI InChI=1S/C25H27BrN6O5S/c1-3-37-23(34)20(14-38-18-9-7-17(26)8-10-18)31-24(35)30-12-4-5-19(32(30)25(31)36)22(33)28-13-16-6-11-21(27)29-15(16)2/h4-11,19-20H,3,12-14H2,1-2H3,(H2,27,29)(H,28,33)
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0.270n/an/an/an/an/an/an/an/a



Molecumetics

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin


Bioorg Med Chem Lett 13: 1445-9 (2003)


BindingDB Entry DOI: 10.7270/Q23F4P0T
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50071570
PNG
(8-Isobutyl-2-(4-methoxy-phenyl)-1,3-dioxo-2,3,5,8-...)
Show SMILES COc1ccc(cc1)-n1c(=O)n2C(CC(C)C)C=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc3ccc(cc3)C(N)=O)n2c1=O |c:18|
Show InChI InChI=1S/C34H43N7O7/c1-21(2)20-25-13-16-28(41-34(47)39(33(46)40(25)41)24-11-14-26(48-3)15-12-24)31(44)38-27(6-4-5-18-35)29(42)32(45)37-19-17-22-7-9-23(10-8-22)30(36)43/h7-16,21,25,27-28H,4-6,17-20,35H2,1-3H3,(H2,36,43)(H,37,45)(H,38,44)
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0.280n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the trypsin enzyme


Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50021325
PNG
(4-methyl-(1S,5R,13R,14S)-12-oxa-4-azapentacyclo[9....)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1C3CC[C@@H]4O)ccc5O |TLB:13:12:8.9.10:1.3.2|
Show InChI InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10?,11-,13+,16+,17+/m1/s1
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0.280n/an/an/an/an/an/an/an/a



Hungarian Academy of Sciences

Curated by PDSP Ki Database




Peptides 19: 1091-8 (1998)


Article DOI: 10.1111/cbdd.12593
BindingDB Entry DOI: 10.7270/Q2B27STB
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50071573
PNG
(2-(2,2-Diphenyl-ethyl)-1,3-dioxo-2,3,5,8-tetrahydr...)
Show SMILES NCCCCC(NC(=O)C1C=CCn2n1c(=O)n(CC(c1ccccc1)c1ccccc1)c2=O)C(=O)C(=O)NCCc1ccc(cc1)C(N)=O |c:10|
Show InChI InChI=1S/C37H41N7O6/c38-21-8-7-14-30(32(45)35(48)40-22-20-25-16-18-28(19-17-25)33(39)46)41-34(47)31-15-9-23-43-36(49)42(37(50)44(31)43)24-29(26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1-6,9-13,15-19,29-31H,7-8,14,20-24,38H2,(H2,39,46)(H,40,48)(H,41,47)
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0.300n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the thrombin


Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50068664
PNG
(2-[2-({(S)-2-[2-Amino-3-(4-hydroxy-phenyl)-propion...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C37H38N4O6/c38-30(19-26-15-17-29(42)18-16-26)36(45)41-23-28-14-8-7-13-27(28)22-33(41)35(44)39-31(20-24-9-3-1-4-10-24)34(43)40-32(37(46)47)21-25-11-5-2-6-12-25/h1-18,30-33,42H,19-23,38H2,(H,39,44)(H,40,43)(H,46,47)/t30-,31-,32-,33-/m0/s1
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0.308n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL




J Med Chem 36: 3182-7 (1993)


BindingDB Entry DOI: 10.7270/Q2F190BW
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126526
PNG
(2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...)
Show SMILES COC(=O)C(CSc1ccc(Cl)cc1)n1c(=O)n2CC=CC(C(=O)NC[C@H]3CC[C@H](N)CC3)n2c1=O |wU:26.26,wD:29.30,c:20,(-3.63,5.15,;-2.86,3.82,;-1.32,3.82,;-.55,5.15,;-.55,2.47,;-1.32,1.14,;-2.86,1.14,;-3.64,-.17,;-2.86,-1.52,;-3.63,-2.85,;-5.18,-2.85,;-5.95,-4.18,;-5.94,-1.52,;-5.17,-.17,;.99,2.47,;1.9,3.73,;1.42,5.2,;3.37,3.24,;4.7,4.01,;6.03,3.24,;6.03,1.7,;4.7,.93,;4.7,-.61,;3.37,-1.38,;6.03,-1.38,;7.37,-.61,;8.71,-1.38,;10.04,-.61,;11.37,-1.4,;11.36,-2.94,;12.7,-3.69,;10.02,-3.69,;8.7,-2.92,;3.37,1.7,;1.9,1.23,;1.41,-.24,)|
Show InChI InChI=1S/C24H30ClN5O5S/c1-35-22(32)20(14-36-18-10-6-16(25)7-11-18)29-23(33)28-12-2-3-19(30(28)24(29)34)21(31)27-13-15-4-8-17(26)9-5-15/h2-3,6-7,10-11,15,17,19-20H,4-5,8-9,12-14,26H2,1H3,(H,27,31)/t15-,17-,19?,20?
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0.320n/an/an/an/an/an/an/an/a



Molecumetics

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin


Bioorg Med Chem Lett 13: 1445-9 (2003)


BindingDB Entry DOI: 10.7270/Q23F4P0T
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50103978
PNG
(CHEMBL436911 | [Dmt1]Dyn A(1-11)-NH2)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C65H108N22O12/c1-7-37(4)53(61(98)84-47(22-15-27-77-65(73)74)62(99)87-28-16-23-50(87)60(97)81-44(54(68)91)19-11-12-24-66)86-57(94)46(21-14-26-76-64(71)72)82-56(93)45(20-13-25-75-63(69)70)83-58(95)48(29-36(2)3)85-59(96)49(32-40-17-9-8-10-18-40)80-52(90)35-78-51(89)34-79-55(92)43(67)33-42-38(5)30-41(88)31-39(42)6/h8-10,17-18,30-31,36-37,43-50,53,88H,7,11-16,19-29,32-35,66-67H2,1-6H3,(H2,68,91)(H,78,89)(H,79,92)(H,80,90)(H,81,97)(H,82,93)(H,83,95)(H,84,98)(H,85,96)(H,86,94)(H4,69,70,75)(H4,71,72,76)(H4,73,74,77)/t37-,43-,44-,45-,46-,47-,48-,49-,50-,53-/m0/s1
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0.322n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Binding affinity was measured on opioid receptor kappa 1


J Med Chem 44: 3048-53 (2001)


BindingDB Entry DOI: 10.7270/Q28K79SN
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50003571
PNG
((-)-3-Hydroxy-N-methylmorphinan hydrochloride (lev...)
Show SMILES CN1CCC23CCCCC2C1Cc1ccc(O)cc31 |TLB:0:1:9:18.12.11,THB:17:18:9:1.3.2|
Show InChI InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3
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0.380n/an/an/an/an/an/an/an/a



Hungarian Academy of Sciences

Curated by PDSP Ki Database




Peptides 19: 1091-8 (1998)


Article DOI: 10.1111/cbdd.12593
BindingDB Entry DOI: 10.7270/Q2B27STB
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50080454
PNG
(2-[(S)-3-(4-Hydroxy-2,6-dimethyl-phenyl)-2-methyla...)
Show SMILES CN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C40H45N5O5/c1-25-18-31(46)19-26(2)32(25)23-35(42-3)40(50)45-24-30-17-11-10-16-29(30)22-36(45)39(49)44-34(21-28-14-8-5-9-15-28)38(48)43-33(37(41)47)20-27-12-6-4-7-13-27/h4-19,33-36,42,46H,20-24H2,1-3H3,(H2,41,47)(H,43,48)(H,44,49)/t33-,34-,35-,36-/m0/s1
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0.390n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor delta 1 determined by displacing [3H]-DSLET from rat brain membrane binding sites


J Med Chem 42: 3520-6 (1999)


Article DOI: 10.1021/jm980724+
BindingDB Entry DOI: 10.7270/Q2SJ1JT1
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50071571
PNG
(8-Isobutyl-2-(3-methyl-butyl)-1,3-dioxo-2,3,5,8-te...)
Show SMILES CC(C)CCn1c(=O)n2C(CC(C)C)C=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc3ccc(cc3)C(N)=O)n2c1=O |c:14|
Show InChI InChI=1S/C32H47N7O6/c1-20(2)15-18-37-31(44)38-24(19-21(3)4)12-13-26(39(38)32(37)45)29(42)36-25(7-5-6-16-33)27(40)30(43)35-17-14-22-8-10-23(11-9-22)28(34)41/h8-13,20-21,24-26H,5-7,14-19,33H2,1-4H3,(H2,34,41)(H,35,43)(H,36,42)
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0.430n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the trypsin enzyme


Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50103978
PNG
(CHEMBL436911 | [Dmt1]Dyn A(1-11)-NH2)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C65H108N22O12/c1-7-37(4)53(61(98)84-47(22-15-27-77-65(73)74)62(99)87-28-16-23-50(87)60(97)81-44(54(68)91)19-11-12-24-66)86-57(94)46(21-14-26-76-64(71)72)82-56(93)45(20-13-25-75-63(69)70)83-58(95)48(29-36(2)3)85-59(96)49(32-40-17-9-8-10-18-40)80-52(90)35-78-51(89)34-79-55(92)43(67)33-42-38(5)30-41(88)31-39(42)6/h8-10,17-18,30-31,36-37,43-50,53,88H,7,11-16,19-29,32-35,66-67H2,1-6H3,(H2,68,91)(H,78,89)(H,79,92)(H,80,90)(H,81,97)(H,82,93)(H,83,95)(H,84,98)(H,85,96)(H,86,94)(H4,69,70,75)(H4,71,72,76)(H4,73,74,77)/t37-,43-,44-,45-,46-,47-,48-,49-,50-,53-/m0/s1
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0.435n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Binding affinity was measured on mu opioid receptor


J Med Chem 44: 3048-53 (2001)


BindingDB Entry DOI: 10.7270/Q28K79SN
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50080453
PNG
((S)-2-({2-[(S)-2-Amino-3-(4-hydroxy-2,6-dimethyl-p...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C39H45N5O4/c1-25-17-32(45)18-26(2)33(25)22-34(40)39(48)44-24-30-16-10-9-15-29(30)21-31(44)23-42-36(20-28-13-7-4-8-14-28)38(47)43-35(37(41)46)19-27-11-5-3-6-12-27/h3-18,31,34-36,42,45H,19-24,40H2,1-2H3,(H2,41,46)(H,43,47)/t31?,34-,35-,36-/m0/s1
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0.450n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor delta 1 determined by displacing [3H]-DSLET from rat brain membrane binding sites


J Med Chem 42: 3520-6 (1999)


Article DOI: 10.1021/jm980724+
BindingDB Entry DOI: 10.7270/Q2SJ1JT1
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50085050
PNG
(CHEMBL152690 | H-Dmt-c [-D-Orn-2-Nal-D-Pro-Gly-])
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C36H44N6O6/c1-21-15-26(43)16-22(2)27(21)19-28(37)33(45)40-29-9-5-13-38-32(44)20-39-35(47)31-10-6-14-42(31)36(48)30(41-34(29)46)18-23-11-12-24-7-3-4-8-25(24)17-23/h3-4,7-8,11-12,15-17,28-31,43H,5-6,9-10,13-14,18-20,37H2,1-2H3,(H,38,44)(H,39,47)(H,40,45)(H,41,46)/t28-,29+,30-,31+/m0/s1
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0.467n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montr£al

Curated by ChEMBL


Assay Description
Binding affinity was determined by displacement of [3H]- DSLET at Opioid receptor delta 1 in rat brain membrane homogenates


J Med Chem 43: 551-9 (2000)


BindingDB Entry DOI: 10.7270/Q2WQ04H9
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50085050
PNG
(CHEMBL152690 | H-Dmt-c [-D-Orn-2-Nal-D-Pro-Gly-])
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C36H44N6O6/c1-21-15-26(43)16-22(2)27(21)19-28(37)33(45)40-29-9-5-13-38-32(44)20-39-35(47)31-10-6-14-42(31)36(48)30(41-34(29)46)18-23-11-12-24-7-3-4-8-25(24)17-23/h3-4,7-8,11-12,15-17,28-31,43H,5-6,9-10,13-14,18-20,37H2,1-2H3,(H,38,44)(H,39,47)(H,40,45)(H,41,46)/t28-,29+,30-,31+/m0/s1
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0.476n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montr£al

Curated by ChEMBL


Assay Description
Binding affinity was determined by displacement of [3H]- DAMGO at Opioid receptor mu 1 in rat brain membrane homogenates


J Med Chem 43: 551-9 (2000)


BindingDB Entry DOI: 10.7270/Q2WQ04H9
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50003571
PNG
((-)-3-Hydroxy-N-methylmorphinan hydrochloride (lev...)
Show SMILES CN1CCC23CCCCC2C1Cc1ccc(O)cc31 |TLB:0:1:9:18.12.11,THB:17:18:9:1.3.2|
Show InChI InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3
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0.510n/an/an/an/an/an/an/an/a



Hungarian Academy of Sciences

Curated by PDSP Ki Database




Peptides 19: 1091-8 (1998)


Article DOI: 10.1111/cbdd.12593
BindingDB Entry DOI: 10.7270/Q2B27STB
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50021325
PNG
(4-methyl-(1S,5R,13R,14S)-12-oxa-4-azapentacyclo[9....)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1C3CC[C@@H]4O)ccc5O |TLB:13:12:8.9.10:1.3.2|
Show InChI InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10?,11-,13+,16+,17+/m1/s1
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0.630n/an/an/an/an/an/an/an/a



Hungarian Academy of Sciences

Curated by PDSP Ki Database




Peptides 19: 1091-8 (1998)


Article DOI: 10.1111/cbdd.12593
BindingDB Entry DOI: 10.7270/Q2B27STB
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50010704
PNG
(CHEMBL216640 | Dyn A(1-11)-NH2 | Dynorphin A analo...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C63H104N22O12/c1-5-37(4)51(59(96)82-45(20-13-29-75-63(71)72)60(97)85-30-14-21-48(85)58(95)79-42(52(66)89)17-9-10-26-64)84-55(92)44(19-12-28-74-62(69)70)80-54(91)43(18-11-27-73-61(67)68)81-56(93)46(31-36(2)3)83-57(94)47(33-38-15-7-6-8-16-38)78-50(88)35-76-49(87)34-77-53(90)41(65)32-39-22-24-40(86)25-23-39/h6-8,15-16,22-25,36-37,41-48,51,86H,5,9-14,17-21,26-35,64-65H2,1-4H3,(H2,66,89)(H,76,87)(H,77,90)(H,78,88)(H,79,95)(H,80,91)(H,81,93)(H,82,96)(H,83,94)(H,84,92)(H4,67,68,73)(H4,69,70,74)(H4,71,72,75)/t37-,41-,42-,43-,44-,45-,46-,47-,48-,51-/m0/s1
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0.653n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Binding affinity was measured on mu opioid receptor


J Med Chem 44: 3048-53 (2001)


BindingDB Entry DOI: 10.7270/Q28K79SN
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001456
PNG
(3-(2-{2-[2-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-pro...)
Show SMILES CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(N)=O
Show InChI InChI=1S/C46H66N10O10/c1-5-7-14-33(51-41(61)32(47)21-29-16-18-31(57)19-17-29)43(63)55-37(22-28-12-10-9-11-13-28)45(65)56-38(23-30-25-49-26-50-30)46(66)54-36(20-27(3)4)44(64)52-34(15-8-6-2)42(62)53-35(40(48)60)24-39(58)59/h9-13,16-19,25-27,32-38,57H,5-8,14-15,20-24,47H2,1-4H3,(H2,48,60)(H,49,50)(H,51,61)(H,52,64)(H,53,62)(H,54,66)(H,55,63)(H,56,65)(H,58,59)/t32-,33+,34-,35-,36-,37-,38-/m0/s1
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0.665n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Inhibition of [3H]- ]DSLET binding to delta receptor from rat brain membrane


J Med Chem 35: 3956-61 (1992)


BindingDB Entry DOI: 10.7270/Q2H70DRH
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50198754
PNG
(CHEMBL3924888)
Show SMILES Cc1cc(O)cc(C)c1C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCCNC(N)=N)NC1=O |r|
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0.733n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from KOR in guinea pig brain membrane measured after 2 hrs


J Med Chem 59: 9243-9254 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01200
BindingDB Entry DOI: 10.7270/Q23B623F
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126500
PNG
(2-{5-[(4-Amino-cyclohexylmethyl)-carbamoyl]-1,3-di...)
Show SMILES COC(=O)C(CSc1ccc(OC)cc1)n1c(=O)n2CC=CC(C(=O)NC[C@H]3CC[C@H](N)CC3)n2c1=O |wU:27.27,wD:30.31,c:21,(-2.09,4.45,;-1.32,3.1,;.22,3.1,;.99,4.43,;.99,1.77,;.22,.44,;-1.32,.44,;-2.09,-.89,;-3.63,-.89,;-4.4,-2.22,;-3.63,-3.55,;-4.4,-4.88,;-3.63,-6.21,;-2.09,-3.55,;-1.32,-2.22,;2.53,1.77,;3.44,3.03,;2.97,4.48,;4.91,2.54,;6.24,3.31,;7.58,2.54,;7.58,1,;6.24,.23,;6.24,-1.31,;4.91,-2.08,;7.58,-2.08,;8.92,-1.31,;10.25,-2.08,;11.58,-1.31,;12.91,-2.11,;12.91,-3.65,;14.24,-4.41,;11.57,-4.41,;10.25,-3.64,;4.91,1,;3.44,.51,;2.96,-.94,)|
Show InChI InChI=1S/C25H33N5O6S/c1-35-18-9-11-19(12-10-18)37-15-21(23(32)36-2)29-24(33)28-13-3-4-20(30(28)25(29)34)22(31)27-14-16-5-7-17(26)8-6-16/h3-4,9-12,16-17,20-21H,5-8,13-15,26H2,1-2H3,(H,27,31)/t16-,17-,20?,21?
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0.75n/an/an/an/an/an/an/an/a



Molecumetics

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin


Bioorg Med Chem Lett 13: 1445-9 (2003)


BindingDB Entry DOI: 10.7270/Q23F4P0T
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50198755
PNG
(CHEMBL3979449)
Show SMILES Cc1cc(O)cc(C)c1C[C@@H]1NC(=O)CC(CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCNC(N)=N)NC1=O |r|
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0.786n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from KOR in guinea pig brain membrane measured after 2 hrs


J Med Chem 59: 9243-9254 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01200
BindingDB Entry DOI: 10.7270/Q23B623F
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM85733
PNG
(H-Dmt-D-Arg-Phe-A2bu-NH2)
Show SMILES [#6]-c1cc(-[#8])cc(-[#6])c1-[#6]-[#6@H](-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#7])-[#6](-[#7])=O
Show InChI InChI=1S/C30H45N9O5/c1-17-13-20(40)14-18(2)21(17)16-22(32)27(42)38-24(9-6-12-36-30(34)35)28(43)39-25(15-19-7-4-3-5-8-19)29(44)37-23(10-11-31)26(33)41/h3-5,7-8,13-14,22-25,40H,6,9-12,15-16,31-32H2,1-2H3,(H2,33,41)(H,37,44)(H,38,42)(H,39,43)(H4,34,35,36)/t22-,23-,24+,25-/m0/s1
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0.803n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by PDSP Ki Database




Eur J Med Chem 35: 895-901 (2000)


Article DOI: 10.1111/cbdd.12675
BindingDB Entry DOI: 10.7270/Q23X856N
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50198754
PNG
(CHEMBL3924888)
Show SMILES Cc1cc(O)cc(C)c1C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCCNC(N)=N)NC1=O |r|
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0.807n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]DSLET from DOR in rat brain membrane measured after 2 hrs


J Med Chem 59: 9243-9254 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01200
BindingDB Entry DOI: 10.7270/Q23B623F
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O |r|
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
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0.810n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Binding affinity was measured on opioid receptor kappa 1


J Med Chem 44: 3048-53 (2001)


BindingDB Entry DOI: 10.7270/Q28K79SN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50252860
PNG
((S)-N-((S)-1,6-diamino-1-oxohexan-2-yl)-1-((S)-5-g...)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6])-[#6]-c1c(-[#6])cc(-[#8])cc1-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C66H109N21O12/c1-8-38(4)54(62(98)84-48(23-16-28-77-66(73)74)63(99)87-29-17-24-51(87)61(97)81-45(55(68)91)20-12-13-25-67)86-58(94)47(22-15-27-76-65(71)72)82-57(93)46(21-14-26-75-64(69)70)83-59(95)49(30-37(2)3)85-60(96)50(34-42-18-10-9-11-19-42)80-53(90)36-78-52(89)35-79-56(92)41(7)33-44-39(5)31-43(88)32-40(44)6/h9-11,18-19,31-32,37-38,41,45-51,54,88H,8,12-17,20-30,33-36,67H2,1-7H3,(H2,68,91)(H,78,89)(H,79,92)(H,80,90)(H,81,97)(H,82,93)(H,83,95)(H,84,98)(H,85,96)(H,86,94)(H4,69,70,75)(H4,71,72,76)(H4,73,74,77)/t38-,41-,45-,46-,47-,48-,49-,50-,51-,54-/m0/s1
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0.823n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Binding affinity was measured on opioid receptor kappa 1


J Med Chem 44: 3048-53 (2001)


BindingDB Entry DOI: 10.7270/Q28K79SN
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50080453
PNG
((S)-2-({2-[(S)-2-Amino-3-(4-hydroxy-2,6-dimethyl-p...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C39H45N5O4/c1-25-17-32(45)18-26(2)33(25)22-34(40)39(48)44-24-30-16-10-9-15-29(30)21-31(44)23-42-36(20-28-13-7-4-8-14-28)38(47)43-35(37(41)46)19-27-11-5-3-6-12-27/h3-18,31,34-36,42,45H,19-24,40H2,1-2H3,(H2,41,46)(H,43,47)/t31?,34-,35-,36-/m0/s1
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0.940n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
. Binding affinity for Opioid receptor mu 1 determined by displacing [3H]-DAMGO from rat brain membrane binding sites


J Med Chem 42: 3520-6 (1999)


Article DOI: 10.1021/jm980724+
BindingDB Entry DOI: 10.7270/Q2SJ1JT1
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50007327
PNG
(13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-2...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCNC(=O)CC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O
Show InChI InChI=1S/C28H36N6O6/c29-20(15-18-8-10-19(35)11-9-18)26(38)33-22-7-4-14-31-24(36)13-12-21(25(30)37)32-28(40)23(34-27(22)39)16-17-5-2-1-3-6-17/h1-3,5-6,8-11,20-23,35H,4,7,12-16,29H2,(H2,30,37)(H,31,36)(H,32,40)(H,33,38)(H,34,39)/t20-,21-,22+,23-/m0/s1
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0.981n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAGO from rat brain membrane opioid receptor mu


J Med Chem 34: 3125-32 (1991)


BindingDB Entry DOI: 10.7270/Q2R49PQX
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50021201
PNG
(14-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-2...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(N)=O |r|
Show InChI InChI=1S/C29H38N6O6/c30-21(16-19-9-11-20(36)12-10-19)27(39)34-23-13-14-25(37)32-15-5-4-8-22(26(31)38)33-29(41)24(35-28(23)40)17-18-6-2-1-3-7-18/h1-3,6-7,9-12,21-24,36H,4-5,8,13-17,30H2,(H2,31,38)(H,32,37)(H,33,41)(H,34,39)(H,35,40)/t21-,22-,23-,24-/m0/s1
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0.994n/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)


BindingDB Entry DOI: 10.7270/Q2K9383S
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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1n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by PDSP Ki Database




Eur J Med Chem 35: 895-901 (2000)


Article DOI: 10.1111/cbdd.12675
BindingDB Entry DOI: 10.7270/Q23X856N
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50198752
PNG
(CHEMBL3976694)
Show SMILES Cc1cc(O)cc(C)c1C[C@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O |r|
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1n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in rat brain membrane measured after 2 hrs


J Med Chem 59: 9243-9254 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01200
BindingDB Entry DOI: 10.7270/Q23B623F
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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1.16n/an/an/an/an/an/an/an/a



Hungarian Academy of Sciences

Curated by PDSP Ki Database




Peptides 19: 1091-8 (1998)


Article DOI: 10.1111/cbdd.12593
BindingDB Entry DOI: 10.7270/Q2B27STB
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50103978
PNG
(CHEMBL436911 | [Dmt1]Dyn A(1-11)-NH2)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C65H108N22O12/c1-7-37(4)53(61(98)84-47(22-15-27-77-65(73)74)62(99)87-28-16-23-50(87)60(97)81-44(54(68)91)19-11-12-24-66)86-57(94)46(21-14-26-76-64(71)72)82-56(93)45(20-13-25-75-63(69)70)83-58(95)48(29-36(2)3)85-59(96)49(32-40-17-9-8-10-18-40)80-52(90)35-78-51(89)34-79-55(92)43(67)33-42-38(5)30-41(88)31-39(42)6/h8-10,17-18,30-31,36-37,43-50,53,88H,7,11-16,19-29,32-35,66-67H2,1-6H3,(H2,68,91)(H,78,89)(H,79,92)(H,80,90)(H,81,97)(H,82,93)(H,83,95)(H,84,98)(H,85,96)(H,86,94)(H4,69,70,75)(H4,71,72,76)(H4,73,74,77)/t37-,43-,44-,45-,46-,47-,48-,49-,50-,53-/m0/s1
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1.18n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Binding affinity was measured on delta opioid receptor


J Med Chem 44: 3048-53 (2001)


BindingDB Entry DOI: 10.7270/Q28K79SN
More data for this
Ligand-Target Pair
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