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325 similar compounds to monomer 50059083

Wt: 471.5
BDBM17344
Wt: 1075.1
BDBM21146
Wt: 960.0
BDBM21131
Wt: 883.9
BDBM21132
Wt: 926.0
BDBM21133
Wt: 910.0
BDBM21134
Wt: 910.0
BDBM21135
Wt: 869.9
BDBM21136
Wt: 960.0
BDBM21140
Wt: 883.9
BDBM21141
Wt: 926.0
BDBM21142
Wt: 1575.8
BDBM59213
Wt: 1030.1
BDBM50000141
Wt: 837.9
BDBM50000553
Wt: 816.9
BDBM50000562
Displayed 1 to 15 (of 293 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 67 hits for monomerid = 17344,21131,21132,21133,21134,21135,21136,21140,21141,21142,21146,59213,50000141,50000553,50000562   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21135
PNG
((3S)-3-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-amino-3...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C47H59N9O10/c1-3-4-15-38(45(64)54-36(25-41(59)60)43(62)53-35(42(49)61)23-28-11-6-5-7-12-28)55(2)47(66)37(24-30-26-50-34-14-9-8-13-32(30)34)52-40(58)27-51-44(63)39-16-10-21-56(39)46(65)33(48)22-29-17-19-31(57)20-18-29/h5-9,11-14,17-20,26,33,35-39,50,57H,3-4,10,15-16,21-25,27,48H2,1-2H3,(H2,49,61)(H,51,63)(H,52,58)(H,53,62)(H,54,64)(H,59,60)/t33-,35-,36-,37-,38-,39-/m0/s1
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PubMed
0.220n/an/an/an/an/an/an/an/a



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM21140
PNG
((3S)-3-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C51H61N9O10/c1-3-4-19-43(50(69)59-41(28-45(63)64)49(68)57-39(46(53)65)25-31-13-7-5-8-14-31)60(2)51(70)42(27-34-29-54-38-18-12-11-17-36(34)38)56-44(62)30-55-48(67)40(26-32-15-9-6-10-16-32)58-47(66)37(52)24-33-20-22-35(61)23-21-33/h5-18,20-23,29,37,39-43,54,61H,3-4,19,24-28,30,52H2,1-2H3,(H2,53,65)(H,55,67)(H,56,62)(H,57,68)(H,58,66)(H,59,69)(H,63,64)/t37-,39-,40+,41-,42+,43-/m0/s1
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PubMed
0.420 -12.8n/an/a 29n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM21131
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C51H61N9O10/c1-3-4-19-43(50(69)59-41(28-45(63)64)49(68)57-39(46(53)65)25-31-13-7-5-8-14-31)60(2)51(70)42(27-34-29-54-38-18-12-11-17-36(34)38)56-44(62)30-55-48(67)40(26-32-15-9-6-10-16-32)58-47(66)37(52)24-33-20-22-35(61)23-21-33/h5-18,20-23,29,37,39-43,54,61H,3-4,19,24-28,30,52H2,1-2H3,(H2,53,65)(H,55,67)(H,56,62)(H,57,68)(H,58,66)(H,59,69)(H,63,64)/t37-,39-,40+,41-,42-,43-/m0/s1
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1 -12.3n/an/a 2.5n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21140
PNG
((3S)-3-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C51H61N9O10/c1-3-4-19-43(50(69)59-41(28-45(63)64)49(68)57-39(46(53)65)25-31-13-7-5-8-14-31)60(2)51(70)42(27-34-29-54-38-18-12-11-17-36(34)38)56-44(62)30-55-48(67)40(26-32-15-9-6-10-16-32)58-47(66)37(52)24-33-20-22-35(61)23-21-33/h5-18,20-23,29,37,39-43,54,61H,3-4,19,24-28,30,52H2,1-2H3,(H2,53,65)(H,55,67)(H,56,62)(H,57,68)(H,58,66)(H,59,69)(H,63,64)/t37-,39-,40+,41-,42+,43-/m0/s1
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1.10n/an/an/a 2.80n/an/an/an/a



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21136
PNG
((3S)-3-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-amino-3-(4-hy...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C44H55N9O10/c1-3-4-14-36(43(62)52-34(22-39(57)58)42(61)51-33(40(46)59)20-26-10-6-5-7-11-26)53(2)44(63)35(21-28-23-47-32-13-9-8-12-30(28)32)50-38(56)25-48-37(55)24-49-41(60)31(45)19-27-15-17-29(54)18-16-27/h5-13,15-18,23,31,33-36,47,54H,3-4,14,19-22,24-25,45H2,1-2H3,(H2,46,59)(H,48,55)(H,49,60)(H,50,56)(H,51,61)(H,52,62)(H,57,58)/t31-,33-,34-,35-,36-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor was determined


J Med Chem 46: 4215-31 (2003)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21141
PNG
((3S)-3-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C45H57N9O10/c1-4-5-15-37(44(63)53-35(23-39(57)58)43(62)52-34(40(47)59)21-27-11-7-6-8-12-27)54(3)45(64)36(22-29-24-48-33-14-10-9-13-31(29)33)51-38(56)25-49-41(60)26(2)50-42(61)32(46)20-28-16-18-30(55)19-17-28/h6-14,16-19,24,26,32,34-37,48,55H,4-5,15,20-23,25,46H2,1-3H3,(H2,47,59)(H,49,60)(H,50,61)(H,51,56)(H,52,62)(H,53,63)(H,57,58)/t26-,32+,34+,35+,36-,37+/m1/s1
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1.30n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor was determined


J Med Chem 46: 4215-31 (2003)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21141
PNG
((3S)-3-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C45H57N9O10/c1-4-5-15-37(44(63)53-35(23-39(57)58)43(62)52-34(40(47)59)21-27-11-7-6-8-12-27)54(3)45(64)36(22-29-24-48-33-14-10-9-13-31(29)33)51-38(56)25-49-41(60)26(2)50-42(61)32(46)20-28-16-18-30(55)19-17-28/h6-14,16-19,24,26,32,34-37,48,55H,4-5,15,20-23,25,46H2,1-3H3,(H2,47,59)(H,49,60)(H,50,61)(H,51,56)(H,52,62)(H,53,63)(H,57,58)/t26-,32+,34+,35+,36-,37+/m1/s1
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1.5n/an/an/a 6.60n/an/an/an/a



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM21141
PNG
((3S)-3-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C45H57N9O10/c1-4-5-15-37(44(63)53-35(23-39(57)58)43(62)52-34(40(47)59)21-27-11-7-6-8-12-27)54(3)45(64)36(22-29-24-48-33-14-10-9-13-31(29)33)51-38(56)25-49-41(60)26(2)50-42(61)32(46)20-28-16-18-30(55)19-17-28/h6-14,16-19,24,26,32,34-37,48,55H,4-5,15,20-23,25,46H2,1-3H3,(H2,47,59)(H,49,60)(H,50,61)(H,51,56)(H,52,62)(H,53,63)(H,57,58)/t26-,32+,34+,35+,36-,37+/m1/s1
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1.5 -12.0n/an/a 23n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21132
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C45H57N9O10/c1-4-5-15-37(44(63)53-35(23-39(57)58)43(62)52-34(40(47)59)21-27-11-7-6-8-12-27)54(3)45(64)36(22-29-24-48-33-14-10-9-13-31(29)33)51-38(56)25-49-41(60)26(2)50-42(61)32(46)20-28-16-18-30(55)19-17-28/h6-14,16-19,24,26,32,34-37,48,55H,4-5,15,20-23,25,46H2,1-3H3,(H2,47,59)(H,49,60)(H,50,61)(H,51,56)(H,52,62)(H,53,63)(H,57,58)/t26-,32+,34+,35+,36+,37+/m1/s1
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1.60n/an/an/a 4.60n/an/an/an/a



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM21141
PNG
((3S)-3-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C45H57N9O10/c1-4-5-15-37(44(63)53-35(23-39(57)58)43(62)52-34(40(47)59)21-27-11-7-6-8-12-27)54(3)45(64)36(22-29-24-48-33-14-10-9-13-31(29)33)51-38(56)25-49-41(60)26(2)50-42(61)32(46)20-28-16-18-30(55)19-17-28/h6-14,16-19,24,26,32,34-37,48,55H,4-5,15,20-23,25,46H2,1-3H3,(H2,47,59)(H,49,60)(H,50,61)(H,51,56)(H,52,62)(H,53,63)(H,57,58)/t26-,32+,34+,35+,36-,37+/m1/s1
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PubMed
1.90n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor delta 1 was determined


J Med Chem 46: 4215-31 (2003)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM21133
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C48H63N9O10/c1-4-6-16-36(54-44(63)34(49)23-30-19-21-32(58)22-20-30)45(64)52-28-41(59)53-39(25-31-27-51-35-17-12-11-15-33(31)35)48(67)57(3)40(18-7-5-2)47(66)56-38(26-42(60)61)46(65)55-37(43(50)62)24-29-13-9-8-10-14-29/h8-15,17,19-22,27,34,36-40,51,58H,4-7,16,18,23-26,28,49H2,1-3H3,(H2,50,62)(H,52,64)(H,53,59)(H,54,63)(H,55,65)(H,56,66)(H,60,61)/t34-,36+,37-,38-,39-,40-/m0/s1
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2 -11.9n/an/a 15n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21146
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C55H66N10O13/c1-3-4-19-45(54(77)64-43(29-48(70)71)53(76)61-40(49(57)72)24-32-13-7-5-8-14-32)65(2)55(78)44(27-35-30-58-39-18-12-11-17-37(35)39)60-46(67)31-59-51(74)41(25-33-15-9-6-10-16-33)63-52(75)42(26-34-20-22-36(66)23-21-34)62-50(73)38(56)28-47(68)69/h5-18,20-23,30,38,40-45,58,66H,3-4,19,24-29,31,56H2,1-2H3,(H2,57,72)(H,59,74)(H,60,67)(H,61,76)(H,62,73)(H,63,75)(H,64,77)(H,68,69)(H,70,71)/t38-,40-,41+,42-,43-,44-,45-/m0/s1
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2.10n/an/an/a>1.00E+4n/an/an/an/a



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM21132
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C45H57N9O10/c1-4-5-15-37(44(63)53-35(23-39(57)58)43(62)52-34(40(47)59)21-27-11-7-6-8-12-27)54(3)45(64)36(22-29-24-48-33-14-10-9-13-31(29)33)51-38(56)25-49-41(60)26(2)50-42(61)32(46)20-28-16-18-30(55)19-17-28/h6-14,16-19,24,26,32,34-37,48,55H,4-5,15,20-23,25,46H2,1-3H3,(H2,47,59)(H,49,60)(H,50,61)(H,51,56)(H,52,62)(H,53,63)(H,57,58)/t26-,32+,34+,35+,36+,37+/m1/s1
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PubMed
2.20 -11.8n/an/a 120n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21134
PNG
((3S)-3-[(2S)-2-[(2S)-2-(2-{[(2R)-1-[(2S)-2-amino-3...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C47H59N9O10/c1-3-4-15-38(45(64)54-36(25-41(59)60)43(62)53-35(42(49)61)23-28-11-6-5-7-12-28)55(2)47(66)37(24-30-26-50-34-14-9-8-13-32(30)34)52-40(58)27-51-44(63)39-16-10-21-56(39)46(65)33(48)22-29-17-19-31(57)20-18-29/h5-9,11-14,17-20,26,33,35-39,50,57H,3-4,10,15-16,21-25,27,48H2,1-2H3,(H2,49,61)(H,51,63)(H,52,58)(H,53,62)(H,54,64)(H,59,60)/t33-,35-,36-,37-,38-,39+/m0/s1
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PubMed
2.70n/an/an/a 36n/an/an/an/a



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21133
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C48H63N9O10/c1-4-6-16-36(54-44(63)34(49)23-30-19-21-32(58)22-20-30)45(64)52-28-41(59)53-39(25-31-27-51-35-17-12-11-15-33(31)35)48(67)57(3)40(18-7-5-2)47(66)56-38(26-42(60)61)46(65)55-37(43(50)62)24-29-13-9-8-10-14-29/h8-15,17,19-22,27,34,36-40,51,58H,4-7,16,18,23-26,28,49H2,1-3H3,(H2,50,62)(H,52,64)(H,53,59)(H,54,63)(H,55,65)(H,56,66)(H,60,61)/t34-,36+,37-,38-,39-,40-/m0/s1
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3.80n/an/an/a 19n/an/an/an/a



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21136
PNG
((3S)-3-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-amino-3-(4-hy...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C44H55N9O10/c1-3-4-14-36(43(62)52-34(22-39(57)58)42(61)51-33(40(46)59)20-26-10-6-5-7-11-26)53(2)44(63)35(21-28-23-47-32-13-9-8-12-30(28)32)50-38(56)25-48-37(55)24-49-41(60)31(45)19-27-15-17-29(54)18-16-27/h5-13,15-18,23,31,33-36,47,54H,3-4,14,19-22,24-25,45H2,1-2H3,(H2,46,59)(H,48,55)(H,49,60)(H,50,56)(H,51,61)(H,52,62)(H,57,58)/t31-,33-,34-,35-,36-/m0/s1
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4.80n/an/an/a 32n/an/an/an/a



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21140
PNG
((3S)-3-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C51H61N9O10/c1-3-4-19-43(50(69)59-41(28-45(63)64)49(68)57-39(46(53)65)25-31-13-7-5-8-14-31)60(2)51(70)42(27-34-29-54-38-18-12-11-17-36(34)38)56-44(62)30-55-48(67)40(26-32-15-9-6-10-16-32)58-47(66)37(52)24-33-20-22-35(61)23-21-33/h5-18,20-23,29,37,39-43,54,61H,3-4,19,24-28,30,52H2,1-2H3,(H2,53,65)(H,55,67)(H,56,62)(H,57,68)(H,58,66)(H,59,69)(H,63,64)/t37-,39-,40+,41-,42+,43-/m0/s1
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5.90 -11.2n/an/a 530n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21131
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C51H61N9O10/c1-3-4-19-43(50(69)59-41(28-45(63)64)49(68)57-39(46(53)65)25-31-13-7-5-8-14-31)60(2)51(70)42(27-34-29-54-38-18-12-11-17-36(34)38)56-44(62)30-55-48(67)40(26-32-15-9-6-10-16-32)58-47(66)37(52)24-33-20-22-35(61)23-21-33/h5-18,20-23,29,37,39-43,54,61H,3-4,19,24-28,30,52H2,1-2H3,(H2,53,65)(H,55,67)(H,56,62)(H,57,68)(H,58,66)(H,59,69)(H,63,64)/t37-,39-,40+,41-,42-,43-/m0/s1
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15n/an/an/a 16n/an/an/an/a



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM21141
PNG
((3S)-3-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C45H57N9O10/c1-4-5-15-37(44(63)53-35(23-39(57)58)43(62)52-34(40(47)59)21-27-11-7-6-8-12-27)54(3)45(64)36(22-29-24-48-33-14-10-9-13-31(29)33)51-38(56)25-49-41(60)26(2)50-42(61)32(46)20-28-16-18-30(55)19-17-28/h6-14,16-19,24,26,32,34-37,48,55H,4-5,15,20-23,25,46H2,1-3H3,(H2,47,59)(H,49,60)(H,50,61)(H,51,56)(H,52,62)(H,53,63)(H,57,58)/t26-,32+,34+,35+,36-,37+/m1/s1
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20n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 was determined


J Med Chem 46: 4215-31 (2003)

More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21141
PNG
((3S)-3-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C45H57N9O10/c1-4-5-15-37(44(63)53-35(23-39(57)58)43(62)52-34(40(47)59)21-27-11-7-6-8-12-27)54(3)45(64)36(22-29-24-48-33-14-10-9-13-31(29)33)51-38(56)25-49-41(60)26(2)50-42(61)32(46)20-28-16-18-30(55)19-17-28/h6-14,16-19,24,26,32,34-37,48,55H,4-5,15,20-23,25,46H2,1-3H3,(H2,47,59)(H,49,60)(H,50,61)(H,51,56)(H,52,62)(H,53,63)(H,57,58)/t26-,32+,34+,35+,36-,37+/m1/s1
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22 -10.4n/an/a 38n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21133
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C48H63N9O10/c1-4-6-16-36(54-44(63)34(49)23-30-19-21-32(58)22-20-30)45(64)52-28-41(59)53-39(25-31-27-51-35-17-12-11-15-33(31)35)48(67)57(3)40(18-7-5-2)47(66)56-38(26-42(60)61)46(65)55-37(43(50)62)24-29-13-9-8-10-14-29/h8-15,17,19-22,27,34,36-40,51,58H,4-7,16,18,23-26,28,49H2,1-3H3,(H2,50,62)(H,52,64)(H,53,59)(H,54,63)(H,55,65)(H,56,66)(H,60,61)/t34-,36+,37-,38-,39-,40-/m0/s1
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25 -10.4n/an/a 110n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
cIAP1-BIR3


(Homo sapiens (human))
BDBM17344
PNG
((2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C24H33N5O5/c1-13(2)20(28-21(30)14(3)25)23(32)29-10-6-9-19(29)22(31)27-18(24(33)34)11-15-12-26-17-8-5-4-7-16(15)17/h4-5,7-8,12-14,18-20,26H,6,9-11,25H2,1-3H3,(H,27,31)(H,28,30)(H,33,34)/t14-,18-,19-,20-/m0/s1
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30 -10.2n/an/an/an/an/a7.222



Genentech



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


ACS Chem Biol 1: 525-33 (2006)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21141
PNG
((3S)-3-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C45H57N9O10/c1-4-5-15-37(44(63)53-35(23-39(57)58)43(62)52-34(40(47)59)21-27-11-7-6-8-12-27)54(3)45(64)36(22-29-24-48-33-14-10-9-13-31(29)33)51-38(56)25-49-41(60)26(2)50-42(61)32(46)20-28-16-18-30(55)19-17-28/h6-14,16-19,24,26,32,34-37,48,55H,4-5,15,20-23,25,46H2,1-3H3,(H2,47,59)(H,49,60)(H,50,61)(H,51,56)(H,52,62)(H,53,63)(H,57,58)/t26-,32+,34+,35+,36-,37+/m1/s1
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32n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor was determined


J Med Chem 46: 4215-31 (2003)

More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21132
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C45H57N9O10/c1-4-5-15-37(44(63)53-35(23-39(57)58)43(62)52-34(40(47)59)21-27-11-7-6-8-12-27)54(3)45(64)36(22-29-24-48-33-14-10-9-13-31(29)33)51-38(56)25-49-41(60)26(2)50-42(61)32(46)20-28-16-18-30(55)19-17-28/h6-14,16-19,24,26,32,34-37,48,55H,4-5,15,20-23,25,46H2,1-3H3,(H2,47,59)(H,49,60)(H,50,61)(H,51,56)(H,52,62)(H,53,63)(H,57,58)/t26-,32+,34+,35+,36+,37+/m1/s1
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39 -10.1n/an/a 18n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
ML-IAP-BIR


(Homo sapiens (human))
BDBM17344
PNG
((2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C24H33N5O5/c1-13(2)20(28-21(30)14(3)25)23(32)29-10-6-9-19(29)22(31)27-18(24(33)34)11-15-12-26-17-8-5-4-7-16(15)17/h4-5,7-8,12-14,18-20,26H,6,9-11,25H2,1-3H3,(H,27,31)(H,28,30)(H,33,34)/t14-,18-,19-,20-/m0/s1
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40 -9.98n/an/an/an/an/a7.222



Genentech



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


ACS Chem Biol 1: 525-33 (2006)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM17344
PNG
((2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C24H33N5O5/c1-13(2)20(28-21(30)14(3)25)23(32)29-10-6-9-19(29)22(31)27-18(24(33)34)11-15-12-26-17-8-5-4-7-16(15)17/h4-5,7-8,12-14,18-20,26H,6,9-11,25H2,1-3H3,(H,27,31)(H,28,30)(H,33,34)/t14-,18-,19-,20-/m0/s1
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50 -9.85n/an/an/an/an/a7.222



Genentech



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


ACS Chem Biol 1: 525-33 (2006)

More data for this
Ligand-Target Pair
cIAP2-BIR3


(Homo sapiens (human))
BDBM17344
PNG
((2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C24H33N5O5/c1-13(2)20(28-21(30)14(3)25)23(32)29-10-6-9-19(29)22(31)27-18(24(33)34)11-15-12-26-17-8-5-4-7-16(15)17/h4-5,7-8,12-14,18-20,26H,6,9-11,25H2,1-3H3,(H,27,31)(H,28,30)(H,33,34)/t14-,18-,19-,20-/m0/s1
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PubMed
70 -9.66n/an/an/an/an/a7.222



Genentech



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


ACS Chem Biol 1: 525-33 (2006)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM21134
PNG
((3S)-3-[(2S)-2-[(2S)-2-(2-{[(2R)-1-[(2S)-2-amino-3...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C47H59N9O10/c1-3-4-15-38(45(64)54-36(25-41(59)60)43(62)53-35(42(49)61)23-28-11-6-5-7-12-28)55(2)47(66)37(24-30-26-50-34-14-9-8-13-32(30)34)52-40(58)27-51-44(63)39-16-10-21-56(39)46(65)33(48)22-29-17-19-31(57)20-18-29/h5-9,11-14,17-20,26,33,35-39,50,57H,3-4,10,15-16,21-25,27,48H2,1-2H3,(H2,49,61)(H,51,63)(H,52,58)(H,53,62)(H,54,64)(H,59,60)/t33-,35-,36-,37-,38-,39+/m0/s1
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PubMed
85 -9.64n/an/a 890n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM21136
PNG
((3S)-3-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-amino-3-(4-hy...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C44H55N9O10/c1-3-4-14-36(43(62)52-34(22-39(57)58)42(61)51-33(40(46)59)20-26-10-6-5-7-11-26)53(2)44(63)35(21-28-23-47-32-13-9-8-12-30(28)32)50-38(56)25-48-37(55)24-49-41(60)31(45)19-27-15-17-29(54)18-16-27/h5-13,15-18,23,31,33-36,47,54H,3-4,14,19-22,24-25,45H2,1-2H3,(H2,46,59)(H,48,55)(H,49,60)(H,50,56)(H,51,61)(H,52,62)(H,57,58)/t31-,33-,34-,35-,36-/m0/s1
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85 -9.64n/an/a 76n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21131
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C51H61N9O10/c1-3-4-19-43(50(69)59-41(28-45(63)64)49(68)57-39(46(53)65)25-31-13-7-5-8-14-31)60(2)51(70)42(27-34-29-54-38-18-12-11-17-36(34)38)56-44(62)30-55-48(67)40(26-32-15-9-6-10-16-32)58-47(66)37(52)24-33-20-22-35(61)23-21-33/h5-18,20-23,29,37,39-43,54,61H,3-4,19,24-28,30,52H2,1-2H3,(H2,53,65)(H,55,67)(H,56,62)(H,57,68)(H,58,66)(H,59,69)(H,63,64)/t37-,39-,40+,41-,42-,43-/m0/s1
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PubMed
100 -9.54n/an/a 22n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Human herpesvirus 1 protease


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM59213
PNG
(Pepstatin analog, 1)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C1CCCN1C(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(C)O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(N)O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C78H122N14O20/c1-9-46(6)65(74(106)91-66(47(7)94)75(107)84-54(38-44(2)3)69(101)87-57(78(111)112)40-50-42-81-52-31-26-25-30-51(50)52)89-68(100)53(35-36-60(79)96)83-72(104)59-32-27-37-92(59)63(99)34-24-19-17-15-13-11-10-12-14-16-18-23-33-62(98)82-58(43-93)71(103)90-67(48(8)95)76(108)88-64(45(4)5)73(105)85-55(41-61(80)97)70(102)86-56(77(109)110)39-49-28-21-20-22-29-49/h20-22,25-26,28-31,42,44-48,53-59,61,64-67,81,93-95,97H,9-19,23-24,27,32-41,43,80H2,1-8H3,(H2,79,96)(H,82,98)(H,83,104)(H,84,107)(H,85,105)(H,86,102)(H,87,101)(H,88,108)(H,89,100)(H,90,103)(H,91,106)(H,109,110)(H,111,112)/t46?,47?,48?,53-,54-,55-,56-,57?,58+,59?,61?,64+,65-,66-,67+/m0/s1
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PubMed
220n/a 350n/an/an/an/a5.52n/a



Purdue University



Assay Description
The competitive assay requires two inhibitors to act by a purely competitive mechanism, whereas the binding site of on the inhibitors has been establ...


Chem Biol 12: 439-44 (2005)

More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21136
PNG
((3S)-3-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-amino-3-(4-hy...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C44H55N9O10/c1-3-4-14-36(43(62)52-34(22-39(57)58)42(61)51-33(40(46)59)20-26-10-6-5-7-11-26)53(2)44(63)35(21-28-23-47-32-13-9-8-12-30(28)32)50-38(56)25-48-37(55)24-49-41(60)31(45)19-27-15-17-29(54)18-16-27/h5-13,15-18,23,31,33-36,47,54H,3-4,14,19-22,24-25,45H2,1-2H3,(H2,46,59)(H,48,55)(H,49,60)(H,50,56)(H,51,61)(H,52,62)(H,57,58)/t31-,33-,34-,35-,36-/m0/s1
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240 -9.02n/an/a 2n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM21146
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C55H66N10O13/c1-3-4-19-45(54(77)64-43(29-48(70)71)53(76)61-40(49(57)72)24-32-13-7-5-8-14-32)65(2)55(78)44(27-35-30-58-39-18-12-11-17-37(35)39)60-46(67)31-59-51(74)41(25-33-15-9-6-10-16-33)63-52(75)42(26-34-20-22-36(66)23-21-34)62-50(73)38(56)28-47(68)69/h5-18,20-23,30,38,40-45,58,66H,3-4,19,24-29,31,56H2,1-2H3,(H2,57,72)(H,59,74)(H,60,67)(H,61,76)(H,62,73)(H,63,75)(H,64,77)(H,68,69)(H,70,71)/t38-,40-,41+,42-,43-,44-,45-/m0/s1
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250 -9.00n/an/a 110n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM21142
PNG
((3S)-3-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C48H63N9O10/c1-4-6-16-36(54-44(63)34(49)23-30-19-21-32(58)22-20-30)45(64)52-28-41(59)53-39(25-31-27-51-35-17-12-11-15-33(31)35)48(67)57(3)40(18-7-5-2)47(66)56-38(26-42(60)61)46(65)55-37(43(50)62)24-29-13-9-8-10-14-29/h8-15,17,19-22,27,34,36-40,51,58H,4-7,16,18,23-26,28,49H2,1-3H3,(H2,50,62)(H,52,64)(H,53,59)(H,54,63)(H,55,65)(H,56,66)(H,60,61)/t34-,36+,37-,38-,39+,40-/m0/s1
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310 -8.87n/an/an/an/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21141
PNG
((3S)-3-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C45H57N9O10/c1-4-5-15-37(44(63)53-35(23-39(57)58)43(62)52-34(40(47)59)21-27-11-7-6-8-12-27)54(3)45(64)36(22-29-24-48-33-14-10-9-13-31(29)33)51-38(56)25-49-41(60)26(2)50-42(61)32(46)20-28-16-18-30(55)19-17-28/h6-14,16-19,24,26,32,34-37,48,55H,4-5,15,20-23,25,46H2,1-3H3,(H2,47,59)(H,49,60)(H,50,61)(H,51,56)(H,52,62)(H,53,63)(H,57,58)/t26-,32+,34+,35+,36-,37+/m1/s1
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320n/an/an/an/an/an/an/an/a



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM21136
PNG
((3S)-3-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-amino-3-(4-hy...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C44H55N9O10/c1-3-4-14-36(43(62)52-34(22-39(57)58)42(61)51-33(40(46)59)20-26-10-6-5-7-11-26)53(2)44(63)35(21-28-23-47-32-13-9-8-12-30(28)32)50-38(56)25-48-37(55)24-49-41(60)31(45)19-27-15-17-29(54)18-16-27/h5-13,15-18,23,31,33-36,47,54H,3-4,14,19-22,24-25,45H2,1-2H3,(H2,46,59)(H,48,55)(H,49,60)(H,50,56)(H,51,61)(H,52,62)(H,57,58)/t31-,33-,34-,35-,36-/m0/s1
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610n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 using [3H]- CTOP as radioligand


J Med Chem 46: 4215-31 (2003)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21136
PNG
((3S)-3-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-amino-3-(4-hy...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C44H55N9O10/c1-3-4-14-36(43(62)52-34(22-39(57)58)42(61)51-33(40(46)59)20-26-10-6-5-7-11-26)53(2)44(63)35(21-28-23-47-32-13-9-8-12-30(28)32)50-38(56)25-48-37(55)24-49-41(60)31(45)19-27-15-17-29(54)18-16-27/h5-13,15-18,23,31,33-36,47,54H,3-4,14,19-22,24-25,45H2,1-2H3,(H2,46,59)(H,48,55)(H,49,60)(H,50,56)(H,51,61)(H,52,62)(H,57,58)/t31-,33-,34-,35-,36-/m0/s1
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870n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor was determined


J Med Chem 46: 4215-31 (2003)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21142
PNG
((3S)-3-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C48H63N9O10/c1-4-6-16-36(54-44(63)34(49)23-30-19-21-32(58)22-20-30)45(64)52-28-41(59)53-39(25-31-27-51-35-17-12-11-15-33(31)35)48(67)57(3)40(18-7-5-2)47(66)56-38(26-42(60)61)46(65)55-37(43(50)62)24-29-13-9-8-10-14-29/h8-15,17,19-22,27,34,36-40,51,58H,4-7,16,18,23-26,28,49H2,1-3H3,(H2,50,62)(H,52,64)(H,53,59)(H,54,63)(H,55,65)(H,56,66)(H,60,61)/t34-,36+,37-,38-,39+,40-/m0/s1
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910n/an/an/an/an/an/an/an/a



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21140
PNG
((3S)-3-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C51H61N9O10/c1-3-4-19-43(50(69)59-41(28-45(63)64)49(68)57-39(46(53)65)25-31-13-7-5-8-14-31)60(2)51(70)42(27-34-29-54-38-18-12-11-17-36(34)38)56-44(62)30-55-48(67)40(26-32-15-9-6-10-16-32)58-47(66)37(52)24-33-20-22-35(61)23-21-33/h5-18,20-23,29,37,39-43,54,61H,3-4,19,24-28,30,52H2,1-2H3,(H2,53,65)(H,55,67)(H,56,62)(H,57,68)(H,58,66)(H,59,69)(H,63,64)/t37-,39-,40+,41-,42+,43-/m0/s1
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1.10E+3n/an/an/an/an/an/an/an/a



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21142
PNG
((3S)-3-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C48H63N9O10/c1-4-6-16-36(54-44(63)34(49)23-30-19-21-32(58)22-20-30)45(64)52-28-41(59)53-39(25-31-27-51-35-17-12-11-15-33(31)35)48(67)57(3)40(18-7-5-2)47(66)56-38(26-42(60)61)46(65)55-37(43(50)62)24-29-13-9-8-10-14-29/h8-15,17,19-22,27,34,36-40,51,58H,4-7,16,18,23-26,28,49H2,1-3H3,(H2,50,62)(H,52,64)(H,53,59)(H,54,63)(H,55,65)(H,56,66)(H,60,61)/t34-,36+,37-,38-,39+,40-/m0/s1
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1.10E+3n/an/an/an/an/an/an/an/a



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21142
PNG
((3S)-3-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C48H63N9O10/c1-4-6-16-36(54-44(63)34(49)23-30-19-21-32(58)22-20-30)45(64)52-28-41(59)53-39(25-31-27-51-35-17-12-11-15-33(31)35)48(67)57(3)40(18-7-5-2)47(66)56-38(26-42(60)61)46(65)55-37(43(50)62)24-29-13-9-8-10-14-29/h8-15,17,19-22,27,34,36-40,51,58H,4-7,16,18,23-26,28,49H2,1-3H3,(H2,50,62)(H,52,64)(H,53,59)(H,54,63)(H,55,65)(H,56,66)(H,60,61)/t34-,36+,37-,38-,39+,40-/m0/s1
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1.20E+3 -8.07n/an/a 250n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM21135
PNG
((3S)-3-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-amino-3...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C47H59N9O10/c1-3-4-15-38(45(64)54-36(25-41(59)60)43(62)53-35(42(49)61)23-28-11-6-5-7-12-28)55(2)47(66)37(24-30-26-50-34-14-9-8-13-32(30)34)52-40(58)27-51-44(63)39-16-10-21-56(39)46(65)33(48)22-29-17-19-31(57)20-18-29/h5-9,11-14,17-20,26,33,35-39,50,57H,3-4,10,15-16,21-25,27,48H2,1-2H3,(H2,49,61)(H,51,63)(H,52,58)(H,53,62)(H,54,64)(H,59,60)/t33-,35-,36-,37-,38-,39-/m0/s1
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1.50E+3 -7.94n/an/an/an/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM21136
PNG
((3S)-3-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-amino-3-(4-hy...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C44H55N9O10/c1-3-4-14-36(43(62)52-34(22-39(57)58)42(61)51-33(40(46)59)20-26-10-6-5-7-11-26)53(2)44(63)35(21-28-23-47-32-13-9-8-12-30(28)32)50-38(56)25-48-37(55)24-49-41(60)31(45)19-27-15-17-29(54)18-16-27/h5-13,15-18,23,31,33-36,47,54H,3-4,14,19-22,24-25,45H2,1-2H3,(H2,46,59)(H,48,55)(H,49,60)(H,50,56)(H,51,61)(H,52,62)(H,57,58)/t31-,33-,34-,35-,36-/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor delta 1 was determined


J Med Chem 46: 4215-31 (2003)

More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21134
PNG
((3S)-3-[(2S)-2-[(2S)-2-(2-{[(2R)-1-[(2S)-2-amino-3...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C47H59N9O10/c1-3-4-15-38(45(64)54-36(25-41(59)60)43(62)53-35(42(49)61)23-28-11-6-5-7-12-28)55(2)47(66)37(24-30-26-50-34-14-9-8-13-32(30)34)52-40(58)27-51-44(63)39-16-10-21-56(39)46(65)33(48)22-29-17-19-31(57)20-18-29/h5-9,11-14,17-20,26,33,35-39,50,57H,3-4,10,15-16,21-25,27,48H2,1-2H3,(H2,49,61)(H,51,63)(H,52,58)(H,53,62)(H,54,64)(H,59,60)/t33-,35-,36-,37-,38-,39+/m0/s1
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2.60E+3 -7.61n/an/a 900n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21146
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C55H66N10O13/c1-3-4-19-45(54(77)64-43(29-48(70)71)53(76)61-40(49(57)72)24-32-13-7-5-8-14-32)65(2)55(78)44(27-35-30-58-39-18-12-11-17-37(35)39)60-46(67)31-59-51(74)41(25-33-15-9-6-10-16-33)63-52(75)42(26-34-20-22-36(66)23-21-34)62-50(73)38(56)28-47(68)69/h5-18,20-23,30,38,40-45,58,66H,3-4,19,24-29,31,56H2,1-2H3,(H2,57,72)(H,59,74)(H,60,67)(H,61,76)(H,62,73)(H,63,75)(H,64,77)(H,68,69)(H,70,71)/t38-,40-,41+,42-,43-,44-,45-/m0/s1
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3.20E+3n/an/an/an/an/an/an/an/a



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21131
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C51H61N9O10/c1-3-4-19-43(50(69)59-41(28-45(63)64)49(68)57-39(46(53)65)25-31-13-7-5-8-14-31)60(2)51(70)42(27-34-29-54-38-18-12-11-17-36(34)38)56-44(62)30-55-48(67)40(26-32-15-9-6-10-16-32)58-47(66)37(52)24-33-20-22-35(61)23-21-33/h5-18,20-23,29,37,39-43,54,61H,3-4,19,24-28,30,52H2,1-2H3,(H2,53,65)(H,55,67)(H,56,62)(H,57,68)(H,58,66)(H,59,69)(H,63,64)/t37-,39-,40+,41-,42-,43-/m0/s1
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3.60E+3n/an/an/an/an/an/an/an/a



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21132
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C45H57N9O10/c1-4-5-15-37(44(63)53-35(23-39(57)58)43(62)52-34(40(47)59)21-27-11-7-6-8-12-27)54(3)45(64)36(22-29-24-48-33-14-10-9-13-31(29)33)51-38(56)25-49-41(60)26(2)50-42(61)32(46)20-28-16-18-30(55)19-17-28/h6-14,16-19,24,26,32,34-37,48,55H,4-5,15,20-23,25,46H2,1-3H3,(H2,47,59)(H,49,60)(H,50,61)(H,51,56)(H,52,62)(H,53,63)(H,57,58)/t26-,32+,34+,35+,36+,37+/m1/s1
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5.10E+3n/an/an/an/an/an/an/an/a



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21146
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C55H66N10O13/c1-3-4-19-45(54(77)64-43(29-48(70)71)53(76)61-40(49(57)72)24-32-13-7-5-8-14-32)65(2)55(78)44(27-35-30-58-39-18-12-11-17-37(35)39)60-46(67)31-59-51(74)41(25-33-15-9-6-10-16-33)63-52(75)42(26-34-20-22-36(66)23-21-34)62-50(73)38(56)28-47(68)69/h5-18,20-23,30,38,40-45,58,66H,3-4,19,24-29,31,56H2,1-2H3,(H2,57,72)(H,59,74)(H,60,67)(H,61,76)(H,62,73)(H,63,75)(H,64,77)(H,68,69)(H,70,71)/t38-,40-,41+,42-,43-,44-,45-/m0/s1
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5.20E+3n/an/an/a 81n/an/an/an/a



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM21134
PNG
((3S)-3-[(2S)-2-[(2S)-2-(2-{[(2R)-1-[(2S)-2-amino-3...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C47H59N9O10/c1-3-4-15-38(45(64)54-36(25-41(59)60)43(62)53-35(42(49)61)23-28-11-6-5-7-12-28)55(2)47(66)37(24-30-26-50-34-14-9-8-13-32(30)34)52-40(58)27-51-44(63)39-16-10-21-56(39)46(65)33(48)22-29-17-19-31(57)20-18-29/h5-9,11-14,17-20,26,33,35-39,50,57H,3-4,10,15-16,21-25,27,48H2,1-2H3,(H2,49,61)(H,51,63)(H,52,58)(H,53,62)(H,54,64)(H,59,60)/t33-,35-,36-,37-,38-,39+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 49: 2868-75 (2006)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50000562
PNG
(CHEMBL433483)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1CCCN1C[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(N)=O
Show InChI InChI=1S/C38H60N10O10/c1-20(2)31(33(41)53)46-38(58)32(21(3)4)47-37(57)28-12-9-15-48(28)18-24(16-23-10-7-6-8-11-23)43-35(55)26(17-30(40)52)45-34(54)25(13-14-29(39)51)44-36(56)27(19-49)42-22(5)50/h6-8,10-11,20-21,24-28,31-32,49H,9,12-19H2,1-5H3,(H2,39,51)(H2,40,52)(H2,41,53)(H,42,50)(H,43,55)(H,44,56)(H,45,54)(H,46,58)(H,47,57)/t24-,25-,26-,27-,28+,31-,32-/m0/s1
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1.41E+4n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease


J Med Chem 37: 1769-78 (1994)

Checked by Author
More data for this
Ligand-Target Pair
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