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Compile Data Set for Download or QSAR

Found 4568 hits with Last Name = 'yan' and Initial = 'r'   
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
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50379086
PNG
(CHEMBL2012521 | CHEMBL2012522 | LY-377604)
Show SMILES CC(C)(Cc1ccc(Oc2ccc(cn2)C(N)=O)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12 |r|
Show InChI InChI=1S/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37)/t22-/m0/s1
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0.0120n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]Iodocyanopindolol from human adrenergic beta2 receptor expressed in insect sf9 cells by scintillation counting


ACS Med Chem Lett 2: 583-586 (2011)


Article DOI: 10.1021/ml200071k
BindingDB Entry DOI: 10.7270/Q20R9QDP
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50379086
PNG
(CHEMBL2012521 | CHEMBL2012522 | LY-377604)
Show SMILES CC(C)(Cc1ccc(Oc2ccc(cn2)C(N)=O)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12 |r|
Show InChI InChI=1S/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37)/t22-/m0/s1
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0.0230n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]Iodocyanopindolol from human adrenergic beta1 receptor expressed in insect sf9 cells by scintillation counting


ACS Med Chem Lett 2: 583-586 (2011)


Article DOI: 10.1021/ml200071k
BindingDB Entry DOI: 10.7270/Q20R9QDP
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50105879
PNG
(15-(2-Acetylamino-hexanoylamino)-6-(3-guanidino-pr...)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
Show InChI InChI=1S/C54H71N15O9/c1-3-4-15-40(63-31(2)70)48(73)69-45-27-46(71)59-21-10-9-17-39(47(55)72)64-51(76)43(25-35-28-61-38-16-8-7-14-37(35)38)67-49(74)41(18-11-22-60-54(56)57)65-50(75)42(24-32-19-20-33-12-5-6-13-34(33)23-32)66-52(77)44(68-53(45)78)26-36-29-58-30-62-36/h5-8,12-14,16,19-20,23,28-30,39-45,61H,3-4,9-11,15,17-18,21-22,24-27H2,1-2H3,(H2,55,72)(H,58,62)(H,59,71)(H,63,70)(H,64,76)(H,65,75)(H,66,77)(H,67,74)(H,68,78)(H,69,73)(H4,56,57,60)/t39-,40+,41+,42+,43-,44+,45+/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)


J Med Chem 44: 3665-72 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5T9S
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50105879
PNG
(15-(2-Acetylamino-hexanoylamino)-6-(3-guanidino-pr...)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
Show InChI InChI=1S/C54H71N15O9/c1-3-4-15-40(63-31(2)70)48(73)69-45-27-46(71)59-21-10-9-17-39(47(55)72)64-51(76)43(25-35-28-61-38-16-8-7-14-37(35)38)67-49(74)41(18-11-22-60-54(56)57)65-50(75)42(24-32-19-20-33-12-5-6-13-34(33)23-32)66-52(77)44(68-53(45)78)26-36-29-58-30-62-36/h5-8,12-14,16,19-20,23,28-30,39-45,61H,3-4,9-11,15,17-18,21-22,24-27H2,1-2H3,(H2,55,72)(H,58,62)(H,59,71)(H,63,70)(H,64,76)(H,65,75)(H,66,77)(H,67,74)(H,68,78)(H,69,73)(H4,56,57,60)/t39-,40+,41+,42+,43-,44+,45+/m1/s1
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0.0900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)


J Med Chem 44: 3665-72 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5T9S
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50105880
PNG
(15-Acetylamino-6-(3-guanidino-propyl)-12-(3H-imida...)
Show SMILES CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
Show InChI InChI=1S/C48H60N14O8/c1-27(63)57-40-23-41(64)53-17-7-6-13-35(42(49)65)58-45(68)38(21-31-24-55-34-12-5-4-11-33(31)34)61-43(66)36(14-8-18-54-48(50)51)59-44(67)37(20-28-15-16-29-9-2-3-10-30(29)19-28)60-46(69)39(62-47(40)70)22-32-25-52-26-56-32/h2-5,9-12,15-16,19,24-26,35-40,55H,6-8,13-14,17-18,20-23H2,1H3,(H2,49,65)(H,52,56)(H,53,64)(H,57,63)(H,58,68)(H,59,67)(H,60,69)(H,61,66)(H,62,70)(H4,50,51,54)/t35-,36+,37-,38-,39+,40+/m1/s1
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0.0960n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)


J Med Chem 44: 3665-72 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5T9S
More data for this
Ligand-Target Pair
Gastrin releasing peptide receptor


(MOUSE)
BDBM85488
PNG
(DPhe6,BetaAla11,Phe13,Nle14-Bn(6-14))
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(N)=O
Show InChI InChI=1S/C57H76N14O10/c1-6-7-21-42(49(60)73)66-55(79)44(26-36-18-12-9-13-19-36)69-56(80)46(28-38-30-61-31-63-38)68-50(74)33(4)65-57(81)48(32(2)3)71-51(75)34(5)64-54(78)45(27-37-29-62-41-22-15-14-20-39(37)41)70-53(77)43(23-24-47(59)72)67-52(76)40(58)25-35-16-10-8-11-17-35/h8-20,22,29-34,40,42-46,48,62H,6-7,21,23-28,58H2,1-5H3,(H2,59,72)(H2,60,73)(H,61,63)(H,64,78)(H,65,81)(H,66,79)(H,67,76)(H,68,74)(H,69,80)(H,70,77)(H,71,75)/t33-,34-,40+,42-,43-,44-,45-,46-,48-/m0/s1
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0.110n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Biochemistry 38: 7307-20 (1999)


Article DOI: 10.1021/bi990204w
BindingDB Entry DOI: 10.7270/Q29022BG
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50391386
PNG
(CHEMBL2148106)
Show SMILES CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1cccc(O)c1 |r|
Show InChI InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18-,19+,20-,21+,24-,25+,26?,29+,31-,32-/m0/s1
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0.110n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [3H]PDBu binding to PKCtheta C1B domain


J Med Chem 55: 5614-26 (2012)


Article DOI: 10.1021/jm300566h
BindingDB Entry DOI: 10.7270/Q200036J
More data for this
Ligand-Target Pair
Protein kinase C, eta


(Homo sapiens (Human))
BDBM50391386
PNG
(CHEMBL2148106)
Show SMILES CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1cccc(O)c1 |r|
Show InChI InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18-,19+,20-,21+,24-,25+,26?,29+,31-,32-/m0/s1
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0.110n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [3H]PDBu binding to PKCeta C1B domain


J Med Chem 55: 5614-26 (2012)


Article DOI: 10.1021/jm300566h
BindingDB Entry DOI: 10.7270/Q200036J
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50327943
PNG
(Aplysiatoxin | CHEMBL1256416)
Show SMILES CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1cc(O)ccc1Br |r|
Show InChI InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26?,29+,31-,32-/m0/s1
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0.160n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [3H]PDBu binding to PKCtheta C1B peptide


Bioorg Med Chem Lett 20: 6064-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.051
BindingDB Entry DOI: 10.7270/Q2FJ2H04
More data for this
Ligand-Target Pair
PKC alpha and beta-2


(Homo sapiens (Human))
BDBM50391386
PNG
(CHEMBL2148106)
Show SMILES CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1cccc(O)c1 |r|
Show InChI InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18-,19+,20-,21+,24-,25+,26?,29+,31-,32-/m0/s1
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0.170n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [3H]PDBu binding to PKCbeta C1A domain


J Med Chem 55: 5614-26 (2012)


Article DOI: 10.1021/jm300566h
BindingDB Entry DOI: 10.7270/Q200036J
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50063266
PNG
(6-Nitro-2-piperazin-1-yl-quinoline | 6-nitroquipaz...)
Show SMILES [O-][N+](=O)c1ccc2nc(ccc2c1)N1CCNCC1
Show InChI InChI=1S/C13H14N4O2/c18-17(19)11-2-3-12-10(9-11)1-4-13(15-12)16-7-5-14-6-8-16/h1-4,9,14H,5-8H2
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0.170n/an/an/an/an/an/an/an/a



National Medicines Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human SERT


Eur J Med Chem 49: 200-10 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.012
BindingDB Entry DOI: 10.7270/Q2K35V4Z
More data for this
Ligand-Target Pair
Gastrin releasing peptide receptor


(MOUSE)
BDBM85488
PNG
(DPhe6,BetaAla11,Phe13,Nle14-Bn(6-14))
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(N)=O
Show InChI InChI=1S/C57H76N14O10/c1-6-7-21-42(49(60)73)66-55(79)44(26-36-18-12-9-13-19-36)69-56(80)46(28-38-30-61-31-63-38)68-50(74)33(4)65-57(81)48(32(2)3)71-51(75)34(5)64-54(78)45(27-37-29-62-41-22-15-14-20-39(37)41)70-53(77)43(23-24-47(59)72)67-52(76)40(58)25-35-16-10-8-11-17-35/h8-20,22,29-34,40,42-46,48,62H,6-7,21,23-28,58H2,1-5H3,(H2,59,72)(H2,60,73)(H,61,63)(H,64,78)(H,65,81)(H,66,79)(H,67,76)(H,68,74)(H,69,80)(H,70,77)(H,71,75)/t33-,34-,40+,42-,43-,44-,45-,46-,48-/m0/s1
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0.190n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Biochemistry 38: 7307-20 (1999)


Article DOI: 10.1021/bi990204w
BindingDB Entry DOI: 10.7270/Q29022BG
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))
BDBM50391386
PNG
(CHEMBL2148106)
Show SMILES CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1cccc(O)c1 |r|
Show InChI InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18-,19+,20-,21+,24-,25+,26?,29+,31-,32-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [3H]PDBu binding to PKCdelta C1B domain


J Med Chem 55: 5614-26 (2012)


Article DOI: 10.1021/jm300566h
BindingDB Entry DOI: 10.7270/Q200036J
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50105879
PNG
(15-(2-Acetylamino-hexanoylamino)-6-(3-guanidino-pr...)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
Show InChI InChI=1S/C54H71N15O9/c1-3-4-15-40(63-31(2)70)48(73)69-45-27-46(71)59-21-10-9-17-39(47(55)72)64-51(76)43(25-35-28-61-38-16-8-7-14-37(35)38)67-49(74)41(18-11-22-60-54(56)57)65-50(75)42(24-32-19-20-33-12-5-6-13-34(33)23-32)66-52(77)44(68-53(45)78)26-36-29-58-30-62-36/h5-8,12-14,16,19-20,23,28-30,39-45,61H,3-4,9-11,15,17-18,21-22,24-27H2,1-2H3,(H2,55,72)(H,58,62)(H,59,71)(H,63,70)(H,64,76)(H,65,75)(H,66,77)(H,67,74)(H,68,78)(H,69,73)(H4,56,57,60)/t39-,40+,41+,42+,43-,44+,45+/m1/s1
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0.230n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of the peptide at 50% specific binding)


J Med Chem 44: 3665-72 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5T9S
More data for this
Ligand-Target Pair
Gastrin releasing peptide receptor


(MOUSE)
BDBM85488
PNG
(DPhe6,BetaAla11,Phe13,Nle14-Bn(6-14))
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(N)=O
Show InChI InChI=1S/C57H76N14O10/c1-6-7-21-42(49(60)73)66-55(79)44(26-36-18-12-9-13-19-36)69-56(80)46(28-38-30-61-31-63-38)68-50(74)33(4)65-57(81)48(32(2)3)71-51(75)34(5)64-54(78)45(27-37-29-62-41-22-15-14-20-39(37)41)70-53(77)43(23-24-47(59)72)67-52(76)40(58)25-35-16-10-8-11-17-35/h8-20,22,29-34,40,42-46,48,62H,6-7,21,23-28,58H2,1-5H3,(H2,59,72)(H2,60,73)(H,61,63)(H,64,78)(H,65,81)(H,66,79)(H,67,76)(H,68,74)(H,69,80)(H,70,77)(H,71,75)/t33-,34-,40+,42-,43-,44-,45-,46-,48-/m0/s1
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0.240n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Biochemistry 38: 7307-20 (1999)


Article DOI: 10.1021/bi990204w
BindingDB Entry DOI: 10.7270/Q29022BG
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50205841
PNG
(CHEMBL3898956)
Show SMILES C[C@@H]1CC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc(OCC(F)F)c1c3)c2)S(=O)(=O)C1CC1 |r|
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0.240n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins at 37 degC


ACS Med Chem Lett 8: 67-72 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00375
BindingDB Entry DOI: 10.7270/Q20P120Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gastrin releasing peptide receptor


(MOUSE)
BDBM85488
PNG
(DPhe6,BetaAla11,Phe13,Nle14-Bn(6-14))
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(N)=O
Show InChI InChI=1S/C57H76N14O10/c1-6-7-21-42(49(60)73)66-55(79)44(26-36-18-12-9-13-19-36)69-56(80)46(28-38-30-61-31-63-38)68-50(74)33(4)65-57(81)48(32(2)3)71-51(75)34(5)64-54(78)45(27-37-29-62-41-22-15-14-20-39(37)41)70-53(77)43(23-24-47(59)72)67-52(76)40(58)25-35-16-10-8-11-17-35/h8-20,22,29-34,40,42-46,48,62H,6-7,21,23-28,58H2,1-5H3,(H2,59,72)(H2,60,73)(H,61,63)(H,64,78)(H,65,81)(H,66,79)(H,67,76)(H,68,74)(H,69,80)(H,70,77)(H,71,75)/t33-,34-,40+,42-,43-,44-,45-,46-,48-/m0/s1
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0.260n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Biochemistry 38: 7307-20 (1999)


Article DOI: 10.1021/bi990204w
BindingDB Entry DOI: 10.7270/Q29022BG
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50105893
PNG
(9-(3-Guanidino-propyl)-15-(3H-imidazol-4-ylmethyl)...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCC(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C43H51N13O7/c44-38(59)35-22-50-36(57)13-14-37(58)52-34(19-28-21-47-23-51-28)42(63)54-32(17-24-11-12-25-6-1-2-7-26(25)16-24)40(61)53-31(10-5-15-48-43(45)46)39(60)55-33(41(62)56-35)18-27-20-49-30-9-4-3-8-29(27)30/h1-4,6-9,11-12,16,20-21,23,31-35,49H,5,10,13-15,17-19,22H2,(H2,44,59)(H,47,51)(H,50,57)(H,52,58)(H,53,61)(H,54,63)(H,55,60)(H,56,62)(H4,45,46,48)/t31-,32-,33+,34-,35?/m0/s1
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0.260n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)


J Med Chem 44: 3665-72 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5T9S
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50391386
PNG
(CHEMBL2148106)
Show SMILES CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1cccc(O)c1 |r|
Show InChI InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18-,19+,20-,21+,24-,25+,26?,29+,31-,32-/m0/s1
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0.260n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [3H]PDBu binding to PKCalpha C1A domain


J Med Chem 55: 5614-26 (2012)


Article DOI: 10.1021/jm300566h
BindingDB Entry DOI: 10.7270/Q200036J
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50105892
PNG
(12-(2-Acetylamino-hexanoylamino)-6-(3-guanidino-pr...)
Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O)C(N)=O
Show InChI InChI=1S/C48H64N12O8/c1-3-4-15-36(55-28(2)61)43(64)60-40-26-41(62)52-21-10-9-17-35(42(49)63)56-46(67)39(25-32-27-54-34-16-8-7-14-33(32)34)59-44(65)37(18-11-22-53-48(50)51)57-45(66)38(58-47(40)68)24-29-19-20-30-12-5-6-13-31(30)23-29/h5-8,12-14,16,19-20,23,27,35-40,54H,3-4,9-11,15,17-18,21-22,24-26H2,1-2H3,(H2,49,63)(H,52,62)(H,55,61)(H,56,67)(H,57,66)(H,58,68)(H,59,65)(H,60,64)(H4,50,51,53)/t35-,36+,37+,38+,39-,40+/m1/s1
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0.280n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)


J Med Chem 44: 3665-72 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5T9S
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18699
PNG
((2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trif...)
Show SMILES C[C@](O)(CBr)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O |r|
Show InChI InChI=1S/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063581
PNG
(CHEMBL3398612)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:5.8,wD:2.1,11.11,(25.62,-40.59,;26.39,-39.26,;27.93,-39.26,;28.7,-40.59,;30.24,-40.59,;31.01,-39.26,;30.24,-37.93,;28.7,-37.93,;32.55,-39.26,;33.32,-40.59,;33.32,-37.93,;34.86,-37.93,;35.63,-39.26,;37.17,-39.26,;37.94,-37.93,;39.48,-37.93,;40.25,-39.26,;39.48,-40.59,;37.94,-40.59,;35.63,-36.59,;35.01,-35.19,;36.14,-34.15,;37.48,-34.93,;38.89,-34.3,;37.16,-36.43,;35.98,-32.62,;37.23,-31.72,;37.07,-30.19,;35.66,-29.56,;35.19,-28.09,;36.09,-26.85,;33.65,-28.09,;33.17,-29.56,;34.42,-30.47,;34.58,-32,)|
Show InChI InChI=1/C26H30ClN7O/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34)/t16-,17-,21-/s2
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0.310n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten eq...


Bioorg Med Chem 24: 2257-72 (2016)


BindingDB Entry DOI: 10.7270/Q2DN46X0
More data for this
Ligand-Target Pair
Protein kinase C, eta


(Homo sapiens (Human))
BDBM50229772
PNG
(1-hexylindolactam-V | CHEMBL399981)
Show SMILES CCCCCCn1cc2C[C@@H](CO)NC(=O)[C@H](C(C)C)N(C)c3cccc1c23
Show InChI InChI=1S/C23H35N3O2/c1-5-6-7-8-12-26-14-17-13-18(15-27)24-23(28)22(16(2)3)25(4)19-10-9-11-20(26)21(17)19/h9-11,14,16,18,22,27H,5-8,12-13,15H2,1-4H3,(H,24,28)/t18-,22-/m0/s1
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0.340n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from PKCeta C1B domain


J Med Chem 51: 46-56 (2008)


Article DOI: 10.1021/jm0706719
BindingDB Entry DOI: 10.7270/Q2445M7Q
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50136575
PNG
(CHEMBL3752610)
Show SMILES CC1CC1C(=O)Nc1ccc(C[C@H](NC(=O)\C=C\c2c(F)c(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(cc2)C(O)=O)cc1 |r|
Show InChI InChI=1/C31H27ClFN7O5/c1-17-14-23(17)29(42)35-20-6-2-18(3-7-20)15-25(30(43)36-21-8-4-19(5-9-21)31(44)45)37-27(41)13-10-22-26(40-16-34-38-39-40)12-11-24(32)28(22)33/h2-13,16-17,23,25H,14-15H2,1H3,(H,35,42)(H,36,43)(H,37,41)(H,44,45)/b13-10+/t17?,23?,25-/s2
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0.360n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy...


Bioorg Med Chem Lett 26: 472-8 (2016)


BindingDB Entry DOI: 10.7270/Q27H1MFM
More data for this
Ligand-Target Pair
NMB


(RAT)
BDBM85488
PNG
(DPhe6,BetaAla11,Phe13,Nle14-Bn(6-14))
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(N)=O
Show InChI InChI=1S/C57H76N14O10/c1-6-7-21-42(49(60)73)66-55(79)44(26-36-18-12-9-13-19-36)69-56(80)46(28-38-30-61-31-63-38)68-50(74)33(4)65-57(81)48(32(2)3)71-51(75)34(5)64-54(78)45(27-37-29-62-41-22-15-14-20-39(37)41)70-53(77)43(23-24-47(59)72)67-52(76)40(58)25-35-16-10-8-11-17-35/h8-20,22,29-34,40,42-46,48,62H,6-7,21,23-28,58H2,1-5H3,(H2,59,72)(H2,60,73)(H,61,63)(H,64,78)(H,65,81)(H,66,79)(H,67,76)(H,68,74)(H,69,80)(H,70,77)(H,71,75)/t33-,34-,40+,42-,43-,44-,45-,46-,48-/m0/s1
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0.360n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Biochemistry 38: 7307-20 (1999)


Article DOI: 10.1021/bi990204w
BindingDB Entry DOI: 10.7270/Q29022BG
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21121
PNG
((2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(...)
Show SMILES CCC(=O)N(C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccccc1
Show InChI InChI=1S/C39H50N6O6/c1-5-36(48)45(29-14-10-7-11-15-29)30-16-18-44(19-17-30)39(51)34(22-28-12-8-6-9-13-28)43-35(47)24-41-37(49)27(4)42-38(50)33(40)23-32-25(2)20-31(46)21-26(32)3/h6-15,20-21,27,30,33-34,46H,5,16-19,22-24,40H2,1-4H3,(H,41,49)(H,42,50)(H,43,47)/t27-,33+,34+/m1/s1
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0.360 -53.9n/an/a 0.770n/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 50: 5528-32 (2007)


Article DOI: 10.1021/jm061465o
BindingDB Entry DOI: 10.7270/Q2D50K8P
More data for this
Ligand-Target Pair
Protein kinase C, eta


(Homo sapiens (Human))
BDBM50327943
PNG
(Aplysiatoxin | CHEMBL1256416)
Show SMILES CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1cc(O)ccc1Br |r|
Show InChI InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26?,29+,31-,32-/m0/s1
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0.360n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [3H]PDBu binding to PKCeta C1B peptide


Bioorg Med Chem Lett 20: 6064-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.051
BindingDB Entry DOI: 10.7270/Q2FJ2H04
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50105889
PNG
(5-(3-Guanidino-propyl)-8-(1H-indol-3-ylmethyl)-2-n...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
Show InChI InChI=1S/C39H48N10O6/c40-35(52)29-11-5-17-43-33(50)15-16-34(51)46-31(20-23-13-14-24-7-1-2-8-25(24)19-23)37(54)48-30(12-6-18-44-39(41)42)36(53)49-32(38(55)47-29)21-26-22-45-28-10-4-3-9-27(26)28/h1-4,7-10,13-14,19,22,29-32,45H,5-6,11-12,15-18,20-21H2,(H2,40,52)(H,43,50)(H,46,51)(H,47,55)(H,48,54)(H,49,53)(H4,41,42,44)/t29-,30+,31+,32-/m1/s1
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0.370n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)


J Med Chem 44: 3665-72 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5T9S
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21121
PNG
((2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(...)
Show SMILES CCC(=O)N(C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccccc1
Show InChI InChI=1S/C39H50N6O6/c1-5-36(48)45(29-14-10-7-11-15-29)30-16-18-44(19-17-30)39(51)34(22-28-12-8-6-9-13-28)43-35(47)24-41-37(49)27(4)42-38(50)33(40)23-32-25(2)20-31(46)21-26(32)3/h6-15,20-21,27,30,33-34,46H,5,16-19,22-24,40H2,1-4H3,(H,41,49)(H,42,50)(H,43,47)/t27-,33+,34+/m1/s1
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0.380 -53.8n/an/a 0.880n/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 50: 5528-32 (2007)


Article DOI: 10.1021/jm061465o
BindingDB Entry DOI: 10.7270/Q2D50K8P
More data for this
Ligand-Target Pair
Protein kinase C, gamma


(Homo sapiens (Human))
BDBM50391386
PNG
(CHEMBL2148106)
Show SMILES CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1cccc(O)c1 |r|
Show InChI InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18-,19+,20-,21+,24-,25+,26?,29+,31-,32-/m0/s1
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0.380n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [3H]PDBu binding to PKCgamma C1A domain


J Med Chem 55: 5614-26 (2012)


Article DOI: 10.1021/jm300566h
BindingDB Entry DOI: 10.7270/Q200036J
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50105883
PNG
(3-[25-Acetylamino-4-carbamoyl-13-(3-guanidino-prop...)
Show SMILES CC(=O)N[C@@H]1CSSC[C@H](NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](CCC(O)=O)NC1=O)C(N)=O
Show InChI InChI=1S/C51H63N15O11S2/c1-27(67)60-41-25-79-78-24-40(44(52)71)61-42(68)23-58-45(72)38(19-31-21-57-34-10-5-4-9-33(31)34)65-46(73)35(11-6-16-56-51(53)54)62-48(75)37(18-28-12-13-29-7-2-3-8-30(29)17-28)64-49(76)39(20-32-22-55-26-59-32)66-47(74)36(63-50(41)77)14-15-43(69)70/h2-5,7-10,12-13,17,21-22,26,35-41,57H,6,11,14-16,18-20,23-25H2,1H3,(H2,52,71)(H,55,59)(H,58,72)(H,60,67)(H,61,68)(H,62,75)(H,63,77)(H,64,76)(H,65,73)(H,66,74)(H,69,70)(H4,53,54,56)/t35-,36+,37-,38+,39-,40-,41+/m0/s1
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0.390n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)


J Med Chem 44: 3665-72 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5T9S
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50327943
PNG
(Aplysiatoxin | CHEMBL1256416)
Show SMILES CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1cc(O)ccc1Br |r|
Show InChI InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26?,29+,31-,32-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [3H]PDBu binding to PKC alpha C1A peptide


Bioorg Med Chem Lett 20: 6064-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.051
BindingDB Entry DOI: 10.7270/Q2FJ2H04
More data for this
Ligand-Target Pair
Bombesin 4


(Frog)
BDBM85488
PNG
(DPhe6,BetaAla11,Phe13,Nle14-Bn(6-14))
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(N)=O
Show InChI InChI=1S/C57H76N14O10/c1-6-7-21-42(49(60)73)66-55(79)44(26-36-18-12-9-13-19-36)69-56(80)46(28-38-30-61-31-63-38)68-50(74)33(4)65-57(81)48(32(2)3)71-51(75)34(5)64-54(78)45(27-37-29-62-41-22-15-14-20-39(37)41)70-53(77)43(23-24-47(59)72)67-52(76)40(58)25-35-16-10-8-11-17-35/h8-20,22,29-34,40,42-46,48,62H,6-7,21,23-28,58H2,1-5H3,(H2,59,72)(H2,60,73)(H,61,63)(H,64,78)(H,65,81)(H,66,79)(H,67,76)(H,68,74)(H,69,80)(H,70,77)(H,71,75)/t33-,34-,40+,42-,43-,44-,45-,46-,48-/m0/s1
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0.410n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Biochemistry 38: 7307-20 (1999)


Article DOI: 10.1021/bi990204w
BindingDB Entry DOI: 10.7270/Q29022BG
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))
BDBM50327943
PNG
(Aplysiatoxin | CHEMBL1256416)
Show SMILES CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1cc(O)ccc1Br |r|
Show InChI InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26?,29+,31-,32-/m0/s1
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0.410n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [3H]PDBu binding to PKC delta C1B peptide


Bioorg Med Chem Lett 20: 6064-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.051
BindingDB Entry DOI: 10.7270/Q2FJ2H04
More data for this
Ligand-Target Pair
Protein kinase C, eta


(Homo sapiens (Human))
BDBM50391388
PNG
(CHEMBL2148108)
Show SMILES C[C@@H]1[C@@H](CCCCc2cccc(O)c2)O[C@]23C[C@@H]1OC(=O)C[C@H](CO)OC(=O)C[C@@H](CCC2(C)C)O3 |r|
Show InChI InChI=1S/C28H40O8/c1-18-23(10-5-4-7-19-8-6-9-20(30)13-19)36-28-16-24(18)34-26(32)15-22(17-29)33-25(31)14-21(35-28)11-12-27(28,2)3/h6,8-9,13,18,21-24,29-30H,4-5,7,10-12,14-17H2,1-3H3/t18-,21-,22-,23-,24?,28-/m1/s1
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0.450n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [3H]PDBu binding to PKCeta C1B domain


J Med Chem 55: 5614-26 (2012)


Article DOI: 10.1021/jm300566h
BindingDB Entry DOI: 10.7270/Q200036J
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50215713
PNG
(2-Chloro-4-((3aS,4R)-4-hydroxy-1,1,3-trioxo-tetrah...)
Show SMILES Cc1c(Cl)c(ccc1N1C(=O)[C@@H]2[C@H](O)CCN2S1(=O)=O)C#N |r|
Show InChI InChI=1S/C13H12ClN3O4S/c1-7-9(3-2-8(6-15)11(7)14)17-13(19)12-10(18)4-5-16(12)22(17,20)21/h2-3,10,12,18H,4-5H2,1H3/t10-,12+/m1/s1
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0.450n/an/an/an/an/an/an/an/a



GTx, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at androgen receptor (unknown origin)


J Med Chem 52: 3597-617 (2009)


Article DOI: 10.1021/jm900280m
BindingDB Entry DOI: 10.7270/Q2GH9HWD
More data for this
Ligand-Target Pair
PKC alpha and beta-2


(Homo sapiens (Human))
BDBM50327943
PNG
(Aplysiatoxin | CHEMBL1256416)
Show SMILES CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1cc(O)ccc1Br |r|
Show InChI InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26?,29+,31-,32-/m0/s1
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0.450n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [3H]PDBu binding to PKC beta C1A peptide


Bioorg Med Chem Lett 20: 6064-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.051
BindingDB Entry DOI: 10.7270/Q2FJ2H04
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))
BDBM50229772
PNG
(1-hexylindolactam-V | CHEMBL399981)
Show SMILES CCCCCCn1cc2C[C@@H](CO)NC(=O)[C@H](C(C)C)N(C)c3cccc1c23
Show InChI InChI=1S/C23H35N3O2/c1-5-6-7-8-12-26-14-17-13-18(15-27)24-23(28)22(16(2)3)25(4)19-10-9-11-20(26)21(17)19/h9-11,14,16,18,22,27H,5-8,12-13,15H2,1-4H3,(H,24,28)/t18-,22-/m0/s1
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0.460n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from PKCdelta C1B domain


J Med Chem 51: 46-56 (2008)


Article DOI: 10.1021/jm0706719
BindingDB Entry DOI: 10.7270/Q2445M7Q
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))
BDBM50391388
PNG
(CHEMBL2148108)
Show SMILES C[C@@H]1[C@@H](CCCCc2cccc(O)c2)O[C@]23C[C@@H]1OC(=O)C[C@H](CO)OC(=O)C[C@@H](CCC2(C)C)O3 |r|
Show InChI InChI=1S/C28H40O8/c1-18-23(10-5-4-7-19-8-6-9-20(30)13-19)36-28-16-24(18)34-26(32)15-22(17-29)33-25(31)14-21(35-28)11-12-27(28,2)3/h6,8-9,13,18,21-24,29-30H,4-5,7,10-12,14-17H2,1-3H3/t18-,21-,22-,23-,24?,28-/m1/s1
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0.460n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [3H]PDBu binding to PKCdelta C1B domain


J Med Chem 55: 5614-26 (2012)


Article DOI: 10.1021/jm300566h
BindingDB Entry DOI: 10.7270/Q200036J
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (Human))
BDBM50229772
PNG
(1-hexylindolactam-V | CHEMBL399981)
Show SMILES CCCCCCn1cc2C[C@@H](CO)NC(=O)[C@H](C(C)C)N(C)c3cccc1c23
Show InChI InChI=1S/C23H35N3O2/c1-5-6-7-8-12-26-14-17-13-18(15-27)24-23(28)22(16(2)3)25(4)19-10-9-11-20(26)21(17)19/h9-11,14,16,18,22,27H,5-8,12-13,15H2,1-4H3,(H,24,28)/t18-,22-/m0/s1
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0.470n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from PKCepsilon C1B domain


J Med Chem 51: 46-56 (2008)


Article DOI: 10.1021/jm0706719
BindingDB Entry DOI: 10.7270/Q2445M7Q
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM312140
PNG
(6,8-dihydroxy-2-(4-hydroxyphenyl)-4-(4-methoxyphen...)
Show SMILES COc1ccc(cc1)-c1cn(-c2ccc(O)cc2)c(=O)c2c(O)cc(O)cc12
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0.480n/an/an/an/an/an/an/an/a



GTX, Inc.

US Patent




US Patent US9623021 (2017)


BindingDB Entry DOI: 10.7270/Q20C4XV9
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR2


(Homo sapiens (Human))
BDBM312140
PNG
(6,8-dihydroxy-2-(4-hydroxyphenyl)-4-(4-methoxyphen...)
Show SMILES COc1ccc(cc1)-c1cn(-c2ccc(O)cc2)c(=O)c2c(O)cc(O)cc12
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0.480n/an/an/an/an/an/an/an/a



GTx, Inc.; THE UNITED STATES OF AMERICA AS REPRESENTED BY THE DEPARTMENT OF VETERANS AFFAIRS

US Patent




US Patent US9604931 (2017)


BindingDB Entry DOI: 10.7270/Q23N25FR
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50105888
PNG
(6-(3-Guanidino-propyl)-3-(1H-indol-3-ylmethyl)-9-n...)
Show SMILES NNC(=O)[C@H]1CCCCNC(=O)CCC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1
Show InChI InChI=1S/C40H51N11O6/c41-40(42)45-19-7-13-30-36(54)50-33(22-27-23-46-29-11-4-3-10-28(27)29)38(56)49-31(39(57)51-43)12-5-6-18-44-34(52)16-17-35(53)47-32(37(55)48-30)21-24-14-15-25-8-1-2-9-26(25)20-24/h1-4,8-11,14-15,20,23,30-33,46H,5-7,12-13,16-19,21-22,43H2,(H,44,52)(H,47,53)(H,48,55)(H,49,56)(H,50,54)(H,51,57)(H4,41,42,45)/t30-,31+,32-,33+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)


J Med Chem 44: 3665-72 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5T9S
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM50391388
PNG
(CHEMBL2148108)
Show SMILES C[C@@H]1[C@@H](CCCCc2cccc(O)c2)O[C@]23C[C@@H]1OC(=O)C[C@H](CO)OC(=O)C[C@@H](CCC2(C)C)O3 |r|
Show InChI InChI=1S/C28H40O8/c1-18-23(10-5-4-7-19-8-6-9-20(30)13-19)36-28-16-24(18)34-26(32)15-22(17-29)33-25(31)14-21(35-28)11-12-27(28,2)3/h6,8-9,13,18,21-24,29-30H,4-5,7,10-12,14-17H2,1-3H3/t18-,21-,22-,23-,24?,28-/m1/s1
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0.540n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [3H]PDBu binding to PKCtheta C1B domain


J Med Chem 55: 5614-26 (2012)


Article DOI: 10.1021/jm300566h
BindingDB Entry DOI: 10.7270/Q200036J
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50105883
PNG
(3-[25-Acetylamino-4-carbamoyl-13-(3-guanidino-prop...)
Show SMILES CC(=O)N[C@@H]1CSSC[C@H](NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](CCC(O)=O)NC1=O)C(N)=O
Show InChI InChI=1S/C51H63N15O11S2/c1-27(67)60-41-25-79-78-24-40(44(52)71)61-42(68)23-58-45(72)38(19-31-21-57-34-10-5-4-9-33(31)34)65-46(73)35(11-6-16-56-51(53)54)62-48(75)37(18-28-12-13-29-7-2-3-8-30(29)17-28)64-49(76)39(20-32-22-55-26-59-32)66-47(74)36(63-50(41)77)14-15-43(69)70/h2-5,7-10,12-13,17,21-22,26,35-41,57H,6,11,14-16,18-20,23-25H2,1H3,(H2,52,71)(H,55,59)(H,58,72)(H,60,67)(H,61,68)(H,62,75)(H,63,77)(H,64,76)(H,65,73)(H,66,74)(H,69,70)(H4,53,54,56)/t35-,36+,37-,38+,39-,40-,41+/m0/s1
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0.570n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)


J Med Chem 44: 3665-72 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5T9S
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50105891
PNG
(13-Ethyl-6-(3-guanidino-propyl)-3-(1H-indol-3-ylme...)
Show SMILES CCC1CC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCNC1=O)C(N)=O
Show InChI InChI=1S/C42H54N10O6/c1-2-26-23-36(53)49-34(21-25-16-17-27-10-3-4-11-28(27)20-25)40(57)51-33(15-9-19-47-42(44)45)39(56)52-35(22-29-24-48-31-13-6-5-12-30(29)31)41(58)50-32(37(43)54)14-7-8-18-46-38(26)55/h3-6,10-13,16-17,20,24,26,32-35,48H,2,7-9,14-15,18-19,21-23H2,1H3,(H2,43,54)(H,46,55)(H,49,53)(H,50,58)(H,51,57)(H,52,56)(H4,44,45,47)/t26?,32-,33+,34+,35-/m1/s1
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0.580n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)


J Med Chem 44: 3665-72 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5T9S
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50105891
PNG
(13-Ethyl-6-(3-guanidino-propyl)-3-(1H-indol-3-ylme...)
Show SMILES CCC1CC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCNC1=O)C(N)=O
Show InChI InChI=1S/C42H54N10O6/c1-2-26-23-36(53)49-34(21-25-16-17-27-10-3-4-11-28(27)20-25)40(57)51-33(15-9-19-47-42(44)45)39(56)52-35(22-29-24-48-31-13-6-5-12-30(29)31)41(58)50-32(37(43)54)14-7-8-18-46-38(26)55/h3-6,10-13,16-17,20,24,26,32-35,48H,2,7-9,14-15,18-19,21-23H2,1H3,(H2,43,54)(H,46,55)(H,49,53)(H,50,58)(H,51,57)(H,52,56)(H4,44,45,47)/t26?,32-,33+,34+,35-/m1/s1
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0.580n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of the peptide at 50% specific binding)


J Med Chem 44: 3665-72 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5T9S
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (Human))
BDBM50391386
PNG
(CHEMBL2148106)
Show SMILES CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1cccc(O)c1 |r|
Show InChI InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18-,19+,20-,21+,24-,25+,26?,29+,31-,32-/m0/s1
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0.630n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [3H]PDBu binding to PKCepsilon C1B domain


J Med Chem 55: 5614-26 (2012)


Article DOI: 10.1021/jm300566h
BindingDB Entry DOI: 10.7270/Q200036J
More data for this
Ligand-Target Pair
Protein kinase C, gamma


(Homo sapiens (Human))
BDBM50327943
PNG
(Aplysiatoxin | CHEMBL1256416)
Show SMILES CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1cc(O)ccc1Br |r|
Show InChI InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26?,29+,31-,32-/m0/s1
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0.630n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [3H]PDBu binding to PKC gamma C1A peptide


Bioorg Med Chem Lett 20: 6064-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.051
BindingDB Entry DOI: 10.7270/Q2FJ2H04
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21119
PNG
((2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1R)-1-[({[(2S...)
Show SMILES CCC(=O)N(C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
Show InChI InChI=1S/C37H46N6O6/c1-3-34(46)43(28-12-8-5-9-13-28)29-18-20-42(21-19-29)37(49)32(23-26-10-6-4-7-11-26)41-33(45)24-39-35(47)25(2)40-36(48)31(38)22-27-14-16-30(44)17-15-27/h4-17,25,29,31-32,44H,3,18-24,38H2,1-2H3,(H,39,47)(H,40,48)(H,41,45)/t25-,31+,32+/m1/s1
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0.690 -52.3n/an/a 37n/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 50: 5528-32 (2007)


Article DOI: 10.1021/jm061465o
BindingDB Entry DOI: 10.7270/Q2D50K8P
More data for this
Ligand-Target Pair
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