Compile Data Set for Download or QSAR
Found 6556 with Last Name = 'lin' and Initial = 'y'
TargetTrypsin(Homo sapiens (Human))
National Cancer Institute-Frederick

Curated by ChEMBL
LigandPNGBDBM50421510(CHEMBL239127)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)[C@@H](C)O)[C@@H](C)CC
Show InChI InChI=1S/C67H104N18O18S2/c1-6-35(3)51-62(99)79-44-33-104-105-34-45(78-55(92)39(20-13-25-71-67(69)70)73-49(88)31-72-54(91)41(30-50(89)90)75-60(97)46-21-14-26-83(46)64(101)42(76-58(44)95)29-38-17-9-8-10-18-38)59(96)82-53(37(5)87)63(100)74-40(19-11-12-24-68)56(93)77-43(32-86)57(94)81-52(36(4)7-2)66(103)85-28-16-23-48(85)65(102)84-27-15-22-47(84)61(98)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68H2,1-5H3,(H,72,91)(H,73,88)(H,74,100)(H,75,97)(H,76,95)(H,77,93)(H,78,92)(H,79,99)(H,80,98)(H,81,94)(H,82,96)(H,89,90)(H4,69,70,71)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46+,47-,48-,51-,52-,53-/m0/s1
Affinity DataKi:  0.100nMAssay Description:Compound was tested for inhibition of Sunflower beta-trypsinMore data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Dr. August Wolff GmbH & Co. KG Arzneimittel

Curated by ChEMBL
LigandPNGBDBM50236864(CHEMBL4096473)
Show SMILES COC(=O)N1CCN([C@@H]2[C@H](CCC[C@H]12)N(C)C)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H27Cl2N3O3/c1-23(2)16-5-4-6-17-19(16)25(10-9-24(17)20(27)28-3)18(26)12-13-7-8-14(21)15(22)11-13/h7-8,11,16-17,19H,4-6,9-10,12H2,1-3H3/t16-,17-,19+/m0/s1
Affinity DataKi:  0.160nMAssay Description:Inhibition of high affinity uptake of [3H]DA using rat nerve endings obtained from brain regions enriched in DAT.More data for this Ligand-Target Pair
TargetRenin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50405190(CHEMBL2028991)
Show SMILES CC(C)C[C@H](NC(=O)CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C57H80N12O9/c1-35(2)23-44(53(74)66-43(52(58)73)26-38-17-10-6-11-18-38)63-51(72)30-49(70)42(25-37-15-8-5-9-16-37)65-55(76)46(28-40-31-59-33-61-40)67-54(75)45(27-39-19-12-7-13-20-39)68-56(77)48-21-14-22-69(48)57(78)47(29-41-32-60-34-62-41)64-50(71)24-36(3)4/h6-7,10-13,17-20,31-37,42-49,70H,5,8-9,14-16,21-30H2,1-4H3,(H2,58,73)(H,59,61)(H,60,62)(H,63,72)(H,64,71)(H,65,76)(H,66,74)(H,67,75)(H,68,77)/t42-,43-,44-,45-,46-,47-,48-,49?/m0/s1
Affinity DataKi:  0.160nMAssay Description:Inhibition of ReninMore data for this Ligand-Target Pair
TargetRenin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50405190(CHEMBL2028991)
Show SMILES CC(C)C[C@H](NC(=O)CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C57H80N12O9/c1-35(2)23-44(53(74)66-43(52(58)73)26-38-17-10-6-11-18-38)63-51(72)30-49(70)42(25-37-15-8-5-9-16-37)65-55(76)46(28-40-31-59-33-61-40)67-54(75)45(27-39-19-12-7-13-20-39)68-56(77)48-21-14-22-69(48)57(78)47(29-41-32-60-34-62-41)64-50(71)24-36(3)4/h6-7,10-13,17-20,31-37,42-49,70H,5,8-9,14-16,21-30H2,1-4H3,(H2,58,73)(H,59,61)(H,60,62)(H,63,72)(H,64,71)(H,65,76)(H,66,74)(H,67,75)(H,68,77)/t42-,43-,44-,45-,46-,47-,48-,49?/m0/s1
Affinity DataKi:  0.190nMAssay Description:The compound was tested for inhibition of rhesus monkey plasma renin.More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Dr. August Wolff GmbH & Co. KG Arzneimittel

Curated by ChEMBL
LigandPNGBDBM50130757(CHEMBL3634516)
Show SMILES COC(=O)N1CCN([C@@H]2[C@H](CCC[C@H]12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-11-12-27(20(28)14-15-7-8-16(23)17(24)13-15)21-18(5-4-6-19(21)26)25-9-2-3-10-25/h7-8,13,18-19,21H,2-6,9-12,14H2,1H3/t18-,19-,21+/m0/s1
Affinity DataKi:  0.25nMAssay Description:Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation countingMore data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Dr. August Wolff GmbH & Co. KG Arzneimittel

Curated by ChEMBL
LigandPNGBDBM50236870(CHEMBL4064380)
Show SMILES COC(=O)N1CCN([C@@H]2[C@H](CCC[C@H]12)N1CC[C@H](O)C1)C(=O)Cc1ccc(c(Cl)c1)C(F)(F)F
Show InChI InChI=1S/C23H29ClF3N3O4/c1-34-22(33)29-9-10-30(20(32)12-14-5-6-16(17(24)11-14)23(25,26)27)21-18(3-2-4-19(21)29)28-8-7-15(31)13-28/h5-6,11,15,18-19,21,31H,2-4,7-10,12-13H2,1H3/t15-,18-,19-,21+/m0/s1
Affinity DataKi:  0.270nMAssay Description:Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation countingMore data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Dr. August Wolff GmbH & Co. KG Arzneimittel

Curated by ChEMBL
LigandPNGBDBM50236878(CHEMBL4084350)
Show SMILES CS(=O)(=O)N1CCN([C@@H]2[C@H](CCC[C@H]12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H29Cl2N3O3S/c1-30(28,29)26-12-11-25(20(27)14-15-7-8-16(22)17(23)13-15)21-18(5-4-6-19(21)26)24-9-2-3-10-24/h7-8,13,18-19,21H,2-6,9-12,14H2,1H3/t18-,19-,21+/m0/s1
Affinity DataKi:  0.310nMAssay Description:Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation countingMore data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Dr. August Wolff GmbH & Co. KG Arzneimittel

Curated by ChEMBL
LigandPNGBDBM50236871(CHEMBL4069231)
Show SMILES Clc1ccc(CC(=O)N2CCN[C@H]3CCC[C@@H]([C@@H]23)N2CCCC2)cc1Cl
Show InChI InChI=1S/C20H27Cl2N3O/c21-15-7-6-14(12-16(15)22)13-19(26)25-11-8-23-17-4-3-5-18(20(17)25)24-9-1-2-10-24/h6-7,12,17-18,20,23H,1-5,8-11,13H2/t17-,18-,20-/m0/s1
Affinity DataKi:  0.350nMAssay Description:Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation countingMore data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Dr. August Wolff GmbH & Co. KG Arzneimittel

Curated by ChEMBL
LigandPNGBDBM50236886(CHEMBL4099849)
Show SMILES CCOC(=O)CN1CCN([C@@H]2[C@H](CCC[C@H]12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C24H33Cl2N3O3/c1-2-32-23(31)16-28-12-13-29(22(30)15-17-8-9-18(25)19(26)14-17)24-20(6-5-7-21(24)28)27-10-3-4-11-27/h8-9,14,20-21,24H,2-7,10-13,15-16H2,1H3/t20-,21-,24+/m0/s1
Affinity DataKi:  0.430nMAssay Description:Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation countingMore data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Dr. August Wolff GmbH & Co. KG Arzneimittel

Curated by ChEMBL
LigandPNGBDBM50236865(CHEMBL4095192)
Show SMILES COC(=O)N1CCN([C@@H]2[C@H](CCC[C@H]12)N1CC[C@H](O)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H29Cl2N3O4/c1-31-22(30)26-9-10-27(20(29)12-14-5-6-16(23)17(24)11-14)21-18(3-2-4-19(21)26)25-8-7-15(28)13-25/h5-6,11,15,18-19,21,28H,2-4,7-10,12-13H2,1H3/t15-,18-,19-,21+/m0/s1
Affinity DataKi:  0.450nMAssay Description:Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation countingMore data for this Ligand-Target Pair
Target4,4'-diapophytoene synthase(Staphylococcus aureus)
University of Illinois at Urbana-Champaign

Curated by ChEMBL
LigandPNGBDBM50292847(4-[4-(4-Trifluoromethylphenyl)phenyl)]butyldiphosp...)
Show SMILES [O-]P([O-])(=O)C(CCCc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)P([O-])([O-])=O
Show InChI InChI=1S/C17H19F3O6P2/c18-17(19,20)15-10-8-14(9-11-15)13-6-4-12(5-7-13)2-1-3-16(27(21,22)23)28(24,25)26/h4-11,16H,1-3H2,(H2,21,22,23)(H2,24,25,26)/p-4
Affinity DataKi:  0.5nMAssay Description:Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assayMore data for this Ligand-Target Pair
TargetRenin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50025937(CHEMBL3144417 | {1-[1-{3-[1-(1-Carbamoyl-2-phenyl-...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C44H62N8O8/c1-4-60-44(59)52-36(23-31-18-12-7-13-19-31)42(57)51-37(24-32-26-46-27-47-32)43(58)49-33(21-29-14-8-5-9-15-29)38(53)25-39(54)48-35(20-28(2)3)41(56)50-34(40(45)55)22-30-16-10-6-11-17-30/h6-7,10-13,16-19,26-29,33-38,53H,4-5,8-9,14-15,20-25H2,1-3H3,(H2,45,55)(H,46,47)(H,48,54)(H,49,58)(H,50,56)(H,51,57)(H,52,59)
Affinity DataKi:  0.520nMAssay Description:Inhibition of ReninMore data for this Ligand-Target Pair
TargetRenin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50405190(CHEMBL2028991)
Show SMILES CC(C)C[C@H](NC(=O)CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C57H80N12O9/c1-35(2)23-44(53(74)66-43(52(58)73)26-38-17-10-6-11-18-38)63-51(72)30-49(70)42(25-37-15-8-5-9-16-37)65-55(76)46(28-40-31-59-33-61-40)67-54(75)45(27-39-19-12-7-13-20-39)68-56(77)48-21-14-22-69(48)57(78)47(29-41-32-60-34-62-41)64-50(71)24-36(3)4/h6-7,10-13,17-20,31-37,42-49,70H,5,8-9,14-16,21-30H2,1-4H3,(H2,58,73)(H,59,61)(H,60,62)(H,63,72)(H,64,71)(H,65,76)(H,66,74)(H,67,75)(H,68,77)/t42-,43-,44-,45-,46-,47-,48-,49?/m0/s1
Affinity DataKi:  0.540nMAssay Description:Inhibition of human plasma reninMore data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Dr. August Wolff GmbH & Co. KG Arzneimittel

Curated by ChEMBL
LigandPNGBDBM50236874(CHEMBL4072961)
Show SMILES COC(=O)N1CCN([C@@H]2[C@H](CCC[C@H]12)N1CC[C@H](F)C1)C(=O)Cc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C22H28ClF2N3O3/c1-31-22(30)27-9-10-28(20(29)12-14-5-6-17(25)16(23)11-14)21-18(3-2-4-19(21)27)26-8-7-15(24)13-26/h5-6,11,15,18-19,21H,2-4,7-10,12-13H2,1H3/t15-,18-,19-,21+/m0/s1
Affinity DataKi:  0.560nMAssay Description:Displacement of [3H]NE from Norepinephrine transporter of rat brainMore data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Dr. August Wolff GmbH & Co. KG Arzneimittel

Curated by ChEMBL
LigandPNGBDBM50236875(CHEMBL4074031)
Show SMILES CS(=O)(=O)N1CCN([C@@H]2[C@H](CCC[C@H]12)N1CC[C@H](O)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H29Cl2N3O4S/c1-31(29,30)26-10-9-25(20(28)12-14-5-6-16(22)17(23)11-14)21-18(3-2-4-19(21)26)24-8-7-15(27)13-24/h5-6,11,15,18-19,21,27H,2-4,7-10,12-13H2,1H3/t15-,18-,19-,21+/m0/s1
Affinity DataKi:  0.630nMAssay Description:Binding affinity was evaluated by measuring inhibiting the binding of [3H]citalopram to Serotonin transporter in rat brain tissueMore data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Dr. August Wolff GmbH & Co. KG Arzneimittel

Curated by ChEMBL
LigandPNGBDBM50236868(CHEMBL4091184)
Show SMILES COC(=O)N1CCN([C@@H]2[C@H](CCC[C@H]12)N1CC[C@H](O)C1)C(=O)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C22H30ClN3O4/c1-30-22(29)25-11-12-26(20(28)13-15-5-7-16(23)8-6-15)21-18(3-2-4-19(21)25)24-10-9-17(27)14-24/h5-8,17-19,21,27H,2-4,9-14H2,1H3/t17-,18-,19-,21+/m0/s1
Affinity DataKi:  0.650nMAssay Description:Displacement of [3H]WIN-35248 from dopamine transporter (DAT) of rat striatal membraneMore data for this Ligand-Target Pair
TargetAurora kinase A(Homo sapiens (Human))
Taiwan National Health Research Institutes

Curated by ChEMBL
LigandPNGBDBM50004205(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
Affinity DataKi:  0.700nMAssay Description:Inhibition of recombinant N-terminal His6-tagged Aurora A (1 to 403 residues) (unknown origin) expressed in baculovirus expression systemMore data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Dr. August Wolff GmbH & Co. KG Arzneimittel

Curated by ChEMBL
LigandPNGBDBM50236872(CHEMBL4072972)
Show SMILES COC(=O)CN1CCN([C@@H]2[C@H](CCC[C@H]12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H31Cl2N3O3/c1-31-22(30)15-27-11-12-28(21(29)14-16-7-8-17(24)18(25)13-16)23-19(5-4-6-20(23)27)26-9-2-3-10-26/h7-8,13,19-20,23H,2-6,9-12,14-15H2,1H3/t19-,20-,23+/m0/s1
Affinity DataKi:  0.700nMAssay Description:Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation countingMore data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Dr. August Wolff GmbH & Co. KG Arzneimittel

Curated by ChEMBL
LigandPNGBDBM50236866(CHEMBL4061582)
Show SMILES COC(=O)N1CCN([C@@H]2[C@H](CCC[C@H]12)N1CC[C@H](O)C1)C(=O)Cc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C22H29ClFN3O4/c1-31-22(30)26-9-10-27(20(29)12-14-5-6-17(24)16(23)11-14)21-18(3-2-4-19(21)26)25-8-7-15(28)13-25/h5-6,11,15,18-19,21,28H,2-4,7-10,12-13H2,1H3/t15-,18-,19-,21+/m0/s1
Affinity DataKi:  0.820nMAssay Description:Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation countingMore data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Dr. August Wolff GmbH & Co. KG Arzneimittel

Curated by ChEMBL
LigandPNGBDBM50236879(CHEMBL4069149)
Show SMILES O[C@H]1CCN(C1)[C@H]1CCC[C@H]2[C@@H]1N(CCN2S(=O)(=O)Cc1ccon1)C(=O)Cc1ccc(Cl)c(F)c1
Show InChI InChI=1S/C24H30ClFN4O5S/c25-19-5-4-16(12-20(19)26)13-23(32)29-9-10-30(36(33,34)15-17-7-11-35-27-17)22-3-1-2-21(24(22)29)28-8-6-18(31)14-28/h4-5,7,11-12,18,21-22,24,31H,1-3,6,8-10,13-15H2/t18-,21-,22-,24+/m0/s1
Affinity DataKi:  0.820nMAssay Description:Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation countingMore data for this Ligand-Target Pair
TargetRenin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50025945(CHEMBL3144416 | {1-[1-{3-[1-(1-Carbamoyl-2-phenyl-...)
Show SMILES CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C46H66N8O8/c1-29(2)21-36(42(58)52-35(41(47)57)23-31-17-11-7-12-18-31)50-40(56)26-39(55)34(22-30-15-9-6-10-16-30)51-44(60)38(25-33-27-48-28-49-33)53-43(59)37(24-32-19-13-8-14-20-32)54-45(61)62-46(3,4)5/h7-8,11-14,17-20,27-30,34-39,55H,6,9-10,15-16,21-26H2,1-5H3,(H2,47,57)(H,48,49)(H,50,56)(H,51,60)(H,52,58)(H,53,59)(H,54,61)
Affinity DataKi:  0.880nMAssay Description:Inhibition of human kidney reninMore data for this Ligand-Target Pair
TargetSuppressor of tumorigenicity 14 protein(Homo sapiens (Human))
National Cancer Institute-Frederick

Curated by ChEMBL
LigandPNGBDBM50421510(CHEMBL239127)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)[C@@H](C)O)[C@@H](C)CC
Show InChI InChI=1S/C67H104N18O18S2/c1-6-35(3)51-62(99)79-44-33-104-105-34-45(78-55(92)39(20-13-25-71-67(69)70)73-49(88)31-72-54(91)41(30-50(89)90)75-60(97)46-21-14-26-83(46)64(101)42(76-58(44)95)29-38-17-9-8-10-18-38)59(96)82-53(37(5)87)63(100)74-40(19-11-12-24-68)56(93)77-43(32-86)57(94)81-52(36(4)7-2)66(103)85-28-16-23-48(85)65(102)84-27-15-22-47(84)61(98)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68H2,1-5H3,(H,72,91)(H,73,88)(H,74,100)(H,75,97)(H,76,95)(H,77,93)(H,78,92)(H,79,99)(H,80,98)(H,81,94)(H,82,96)(H,89,90)(H4,69,70,71)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46+,47-,48-,51-,52-,53-/m0/s1
Affinity DataKi:  0.920nMAssay Description:Compound was tested for inhibition of Matriptase from human breast cancer cellsMore data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Dr. August Wolff GmbH & Co. KG Arzneimittel

Curated by ChEMBL
LigandPNGBDBM50236881(CHEMBL4094571)
Show SMILES CN(C)S(=O)(=O)N1CCN([C@@H]2[C@H](CCC[C@H]12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H32Cl2N4O3S/c1-25(2)32(30,31)28-13-12-27(21(29)15-16-8-9-17(23)18(24)14-16)22-19(6-5-7-20(22)28)26-10-3-4-11-26/h8-9,14,19-20,22H,3-7,10-13,15H2,1-2H3/t19-,20-,22+/m0/s1
Affinity DataKi:  0.950nMAssay Description:Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation countingMore data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Dr. August Wolff GmbH & Co. KG Arzneimittel

Curated by ChEMBL
LigandPNGBDBM21130(N-methyl-2-phenyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl...)
Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1
Affinity DataKi:  0.970nMAssay Description:Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation countingMore data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Dr. August Wolff GmbH & Co. KG Arzneimittel

Curated by ChEMBL
LigandPNGBDBM50236882(CHEMBL4096405)
Show SMILES O[C@H]1CCN(C1)[C@H]1CCC[C@H]2[C@@H]1N(CCN2S(=O)(=O)Cc1ccon1)C(=O)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C24H31ClN4O5S/c25-18-6-4-17(5-7-18)14-23(31)28-11-12-29(35(32,33)16-19-9-13-34-26-19)22-3-1-2-21(24(22)28)27-10-8-20(30)15-27/h4-7,9,13,20-22,24,30H,1-3,8,10-12,14-16H2/t20-,21-,22-,24+/m0/s1
Affinity DataKi:  0.980nMAssay Description:Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation countingMore data for this Ligand-Target Pair
TargetTransporter(Rattus norvegicus)
University of Oklahoma

Curated by ChEMBL
LigandPNGBDBM50031347(2-Amino-5-(2-amino-propyl)-benzene-1,4-diol | CHEM...)
Show SMILES CC(N)Cc1cc(O)c(N)cc1O
Show InChI InChI=1S/C9H14N2O2/c1-5(10)2-6-3-9(13)7(11)4-8(6)12/h3-5,12-13H,2,10-11H2,1H3
Affinity DataKi:  1nMAssay Description:Evaluated for the Non competitive inhibition of uptake of norepinephrineMore data for this Ligand-Target Pair
Target4,4'-diapophytoene synthase(Staphylococcus aureus)
University of Illinois at Urbana-Champaign

Curated by ChEMBL
LigandPNGBDBM50292846(4-(4-Biphenyl)butyldiphosphonic Acid Tetrapotassiu...)
Show SMILES [O-]P([O-])(=O)C(CCCc1ccc(cc1)-c1ccccc1)P([O-])([O-])=O
Show InChI InChI=1S/C16H20O6P2/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H2,20,21,22)/p-4
Affinity DataKi:  1nMAssay Description:Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assayMore data for this Ligand-Target Pair
TargetRenin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50025941(CHEMBL3144415 | {1-[1-{3-[1-(1-Carbamoyl-2-phenyl-...)
Show SMILES CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C45H64N8O8/c1-28(2)20-36(42(57)51-35(41(46)56)22-31-16-10-6-11-17-31)49-40(55)25-39(54)34(21-30-14-8-5-9-15-30)50-44(59)38(24-33-26-47-27-48-33)52-43(58)37(53-45(60)61-29(3)4)23-32-18-12-7-13-19-32/h6-7,10-13,16-19,26-30,34-39,54H,5,8-9,14-15,20-25H2,1-4H3,(H2,46,56)(H,47,48)(H,49,55)(H,50,59)(H,51,57)(H,52,58)(H,53,60)
Affinity DataKi:  1.10nMAssay Description:Inhibition of human plasma reninMore data for this Ligand-Target Pair
TargetTrypsin-3(Homo sapiens (Human))
National Cancer Institute-Frederick

Curated by ChEMBL
LigandPNGBDBM50421510(CHEMBL239127)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)[C@@H](C)O)[C@@H](C)CC
Show InChI InChI=1S/C67H104N18O18S2/c1-6-35(3)51-62(99)79-44-33-104-105-34-45(78-55(92)39(20-13-25-71-67(69)70)73-49(88)31-72-54(91)41(30-50(89)90)75-60(97)46-21-14-26-83(46)64(101)42(76-58(44)95)29-38-17-9-8-10-18-38)59(96)82-53(37(5)87)63(100)74-40(19-11-12-24-68)56(93)77-43(32-86)57(94)81-52(36(4)7-2)66(103)85-28-16-23-48(85)65(102)84-27-15-22-47(84)61(98)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68H2,1-5H3,(H,72,91)(H,73,88)(H,74,100)(H,75,97)(H,76,95)(H,77,93)(H,78,92)(H,79,99)(H,80,98)(H,81,94)(H,82,96)(H,89,90)(H4,69,70,71)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46+,47-,48-,51-,52-,53-/m0/s1
Affinity DataKi:  1.10nMAssay Description:Compound was tested for inhibition of bovine beta trypsinMore data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Dr. August Wolff GmbH & Co. KG Arzneimittel

Curated by ChEMBL
LigandPNGBDBM50236876(CHEMBL4070248)
Show SMILES COC(=O)N1CCN([C@@H]2[C@H](CCC[C@H]12)N1CC[C@H](O)C1)C(=O)Cc1ccc(F)c(F)c1
Show InChI InChI=1S/C22H29F2N3O4/c1-31-22(30)26-9-10-27(20(29)12-14-5-6-16(23)17(24)11-14)21-18(3-2-4-19(21)26)25-8-7-15(28)13-25/h5-6,11,15,18-19,21,28H,2-4,7-10,12-13H2,1H3/t15-,18-,19-,21+/m0/s1
Affinity DataKi:  1.20nMAssay Description:Binding affinity was evaluated by measuring the inhibition of [3H]WIN-35428 binding to Dopamine transporter in rat brain tissueMore data for this Ligand-Target Pair
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Institute of Biomedical Chemistry

Curated by ChEMBL
LigandPNGBDBM50580098(CHEMBL5075948)
Show SMILES Cc1cn([C@H]2C[C@H]([C@@H](CO)O2)n2cc(COC(=O)c3ccc(cc3)S(N)(=O)=O)nn2)c(=O)[nH]c1=O
Affinity DataKi:  1.30nMAssay Description:Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Dr. August Wolff GmbH & Co. KG Arzneimittel

Curated by ChEMBL
LigandPNGBDBM50236873(CHEMBL4099840)
Show SMILES COC(=O)N1CCN([C@@H]2[C@H](CCC[C@H]12)N1CC[C@@H](O)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H29Cl2N3O4/c1-31-22(30)26-9-10-27(20(29)12-14-5-6-16(23)17(24)11-14)21-18(3-2-4-19(21)26)25-8-7-15(28)13-25/h5-6,11,15,18-19,21,28H,2-4,7-10,12-13H2,1H3/t15-,18+,19+,21-/m1/s1
Affinity DataKi:  1.30nMAssay Description:Displacement of [3H]5-HT from serotonin transporter of rat brainMore data for this Ligand-Target Pair
TargetHistamine H3 receptor(Homo sapiens (Human))
Cephalon Inc

Curated by ChEMBL
LigandPNGBDBM50353165(CHEMBL1829472)
Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1ccc(=O)n(n1)-c1ncccn1
Show InChI InChI=1S/C22H25N5O2/c1-17-5-2-14-26(17)15-4-16-29-19-8-6-18(7-9-19)20-10-11-21(28)27(25-20)22-23-12-3-13-24-22/h3,6-13,17H,2,4-5,14-16H2,1H3/t17-/m1/s1
Affinity DataKi:  1.40nMAssay Description:Displacement of [3H]NAMH from human cloned histamine 3 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetStromelysin-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50288674(CHEMBL420674 | [4-(1,3-Dioxo-1,3-dihydro-isoindol-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(O)(=O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C35H42N3O6P/c1-25(2)23-31(33(40)36-28-15-7-4-8-16-28)37-32(39)27(20-19-26-13-5-3-6-14-26)24-45(43,44)22-12-11-21-38-34(41)29-17-9-10-18-30(29)35(38)42/h3-10,13-18,25,27,31H,11-12,19-24H2,1-2H3,(H,36,40)(H,37,39)(H,43,44)/t27-,31+/m1/s1
Affinity DataKi:  1.40nMAssay Description:Inhibition of stromelysin-1 (MMP-3).More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Dr. August Wolff GmbH & Co. KG Arzneimittel

Curated by ChEMBL
LigandPNGBDBM50236877(CHEMBL4064388)
Show SMILES CC(C)OC(=O)CN1CCN([C@@H]2[C@H](CCC[C@H]12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H35Cl2N3O3/c1-17(2)33-24(32)16-29-12-13-30(23(31)15-18-8-9-19(26)20(27)14-18)25-21(6-5-7-22(25)29)28-10-3-4-11-28/h8-9,14,17,21-22,25H,3-7,10-13,15-16H2,1-2H3/t21-,22-,25+/m0/s1
Affinity DataKi:  1.40nMAssay Description:Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation countingMore data for this Ligand-Target Pair
TargetHistamine H3 receptor(Homo sapiens (Human))
Cephalon Inc

Curated by ChEMBL
LigandPNGBDBM50350022(CHEMBL1813057)
Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1ccc(=O)n(C)n1
Show InChI InChI=1S/C19H25N3O2/c1-15-5-3-12-22(15)13-4-14-24-17-8-6-16(7-9-17)18-10-11-19(23)21(2)20-18/h6-11,15H,3-5,12-14H2,1-2H3/t15-/m1/s1
Affinity DataKi:  1.40nMAssay Description:Displacement of [3H]NAMH from human cloned histamine 3 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetHIV-1 protease(Human immunodeficiency virus)
The Scripps Research Institute

LigandPNGBDBM586099(BDBM50064200 | TL-3)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C44H54N4O8/c1-29(2)37(47-43(53)55-27-33-21-13-7-14-22-33)41(51)45-35(25-31-17-9-5-10-18-31)39(49)40(50)36(26-32-19-11-6-12-20-32)46-42(52)38(30(3)4)48-44(54)56-28-34-23-15-8-16-24-34/h5-24,29-30,35-40,49-50H,25-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t35-,36-,37-,38-,39+,40+/m0/s1
Affinity DataKi:  1.5nM ΔG°:  -52.4kJ/molepH: 5.6 T: 2°CAssay Description:Inhibition of HIV-protease activity for selected acids at P3-P3' positions. More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Dr. August Wolff GmbH & Co. KG Arzneimittel

Curated by ChEMBL
LigandPNGBDBM50236883(CHEMBL4092106)
Show SMILES CNC(=O)C(=O)N1CCN([C@@H]2[C@H](CCC[C@H]12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H30Cl2N4O3/c1-26-22(31)23(32)28-11-12-29(20(30)14-15-7-8-16(24)17(25)13-15)21-18(5-4-6-19(21)28)27-9-2-3-10-27/h7-8,13,18-19,21H,2-6,9-12,14H2,1H3,(H,26,31)/t18-,19-,21+/m0/s1
Affinity DataKi:  1.5nMAssay Description:Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation countingMore data for this Ligand-Target Pair
TargetGag-Pol polyprotein [489-587,G537V,H558K,V571A](Human immunodeficiency virus)
The Scripps Research Institute

LigandPNGBDBM84460(HIV-1 PR Inhibitor, compound 6)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@@H]2[C@H](O)Cc3ccccc23)nn1
Show InChI InChI=1S/C34H41N5O7S/c1-23(2)19-38(47(43,44)28-15-13-27(45-3)14-16-28)21-32(41)30(17-24-9-5-4-6-10-24)39-20-26(36-37-39)22-46-34(42)35-33-29-12-8-7-11-25(29)18-31(33)40/h4-16,20,23,30-33,40-41H,17-19,21-22H2,1-3H3,(H,35,42)/t30-,31+,32+,33-/m0/s1
Affinity DataKi:  1.70nM IC50: 6nMAssay Description:The inhibition activity against HIV-1 PR and three mutants (G48V, V82F, V82A)were done in 96 well microtiter plate and were assayed. Wells that show...More data for this Ligand-Target Pair
Ligand InfoMMDBPC cidPC sid
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Dr. August Wolff GmbH & Co. KG Arzneimittel

Curated by ChEMBL
LigandPNGBDBM50236869(CHEMBL4092100)
Show SMILES COC(=O)N1CCN([C@@H]2[C@H](CCC[C@H]12)N1CC[C@H](O)C1)C(=O)Cc1cccc(Cl)c1
Show InChI InChI=1S/C22H30ClN3O4/c1-30-22(29)25-10-11-26(20(28)13-15-4-2-5-16(23)12-15)21-18(6-3-7-19(21)25)24-9-8-17(27)14-24/h2,4-5,12,17-19,21,27H,3,6-11,13-14H2,1H3/t17-,18-,19-,21+/m0/s1
Affinity DataKi:  1.70nMAssay Description:Displacement of [3H]NE from Norepinephrine transporter of rat brainMore data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Dr. August Wolff GmbH & Co. KG Arzneimittel

Curated by ChEMBL
LigandPNGBDBM50236884(CHEMBL4060558)
Show SMILES CS(=O)(=O)N1CCN([C@@H]2[C@H](CCC[C@H]12)N1CC[C@H](O)C1)C(=O)Cc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C21H29ClFN3O4S/c1-31(29,30)26-10-9-25(20(28)12-14-5-6-17(23)16(22)11-14)21-18(3-2-4-19(21)26)24-8-7-15(27)13-24/h5-6,11,15,18-19,21,27H,2-4,7-10,12-13H2,1H3/t15-,18-,19-,21+/m0/s1
Affinity DataKi:  1.70nMAssay Description:Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation countingMore data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Dr. August Wolff GmbH & Co. KG Arzneimittel

Curated by ChEMBL
LigandPNGBDBM50236867(CHEMBL4083401)
Show SMILES COC(=O)N1CCN([C@@H]2[C@H](CCC[C@H]12)N1CC[C@H](O)C1)C(=O)Cc1ccc(Cl)c(F)c1
Show InChI InChI=1S/C22H29ClFN3O4/c1-31-22(30)26-9-10-27(20(29)12-14-5-6-16(23)17(24)11-14)21-18(3-2-4-19(21)26)25-8-7-15(28)13-25/h5-6,11,15,18-19,21,28H,2-4,7-10,12-13H2,1H3/t15-,18-,19-,21+/m0/s1
Affinity DataKi:  1.80nMAssay Description:Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation countingMore data for this Ligand-Target Pair
TargetHistamine H3 receptor(Mus musculus)
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50441511(CHEMBL2436620)
Show SMILES Cc1nnc2CN(Cc3ccsc3-n12)C1CCN(CC1)C(=O)C1(F)CCN(Cc2ccnc(N)c2)CC1
Show InChI InChI=1S/C26H33FN8OS/c1-18-30-31-23-17-34(16-20-5-13-37-24(20)35(18)23)21-3-9-33(10-4-21)25(36)26(27)6-11-32(12-7-26)15-19-2-8-29-22(28)14-19/h2,5,8,13-14,21H,3-4,6-7,9-12,15-17H2,1H3,(H2,28,29)
Affinity DataKi:  2nMAssay Description:Displacement of [3H]N-alpha-methylhistamine from mouse histamine H3 receptor after 30 mins by scintillation counting analysisMore data for this Ligand-Target Pair
TargetHistamine H3 receptor(Mus musculus)
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50441503(CHEMBL2436628)
Show SMILES Nc1cc(CN2CCC(F)(CC2)C(=O)N2CCC(CC2)N2CCc3ccc(cc3C2)C#N)ccn1
Show InChI InChI=1S/C27H33FN6O/c28-27(7-13-32(14-8-27)18-21-3-9-31-25(30)16-21)26(35)33-11-5-24(6-12-33)34-10-4-22-2-1-20(17-29)15-23(22)19-34/h1-3,9,15-16,24H,4-8,10-14,18-19H2,(H2,30,31)
Affinity DataKi:  2nMAssay Description:Displacement of [3H]N-alpha-methylhistamine from mouse histamine H3 receptor after 30 mins by scintillation counting analysisMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
QBI COVID-19 Research Group (QCRG)

Curated by ChEMBL
LigandPNGBDBM50048866(1-Cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydro-na...)
Show SMILES COc1cccc2C(CCCN3CCN(CC3)C3CCCCC3)CCCc12
Show InChI InChI=1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3
Affinity DataKi:  2nMAssay Description:Displacement of [3H]-pentazocin from the Sigma1 receptorMore data for this Ligand-Target Pair
TargetHIV-1 protease(Human immunodeficiency virus)
The Scripps Research Institute

LigandPNGBDBM586090(P3-P3' Entry 8)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(o1)-c1ccc(cc1)[N+]([O-])=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(o1)-c1ccc(cc1)[N+]([O-])=O)C(C)C
Show InChI InChI=1S/C50H52N6O12/c1-29(2)43(53-47(59)41-25-23-39(67-41)33-15-19-35(20-16-33)55(63)64)49(61)51-37(27-31-11-7-5-8-12-31)45(57)46(58)38(28-32-13-9-6-10-14-32)52-50(62)44(30(3)4)54-48(60)42-26-24-40(68-42)34-17-21-36(22-18-34)56(65)66/h5-26,29-30,37-38,43-46,57-58H,27-28H2,1-4H3,(H,51,61)(H,52,62)(H,53,59)(H,54,60)/t37-,38-,43-,44-,45+,46+/m0/s1
Affinity DataKi:  2nM ΔG°:  -51.6kJ/molepH: 5.6 T: 2°CAssay Description:Inhibition of HIV-protease activity for selected acids at P3-P3' positions. More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetHistamine H3 receptor(Homo sapiens (Human))
Cephalon Inc

Curated by ChEMBL
LigandPNGBDBM50350021(CHEMBL1813067)
Show SMILES C[C@@H]1CCCN1CCCOc1ccc(cc1)-c1ccc(=O)[nH]n1
Show InChI InChI=1S/C18H23N3O2/c1-14-4-2-11-21(14)12-3-13-23-16-7-5-15(6-8-16)17-9-10-18(22)20-19-17/h5-10,14H,2-4,11-13H2,1H3,(H,20,22)/t14-/m1/s1
Affinity DataKi:  2nMAssay Description:Displacement of [3H]NAMH from human cloned histamine 3 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetSigma non-opioid intracellular receptor 1(Homo sapiens (Human))
QBI COVID-19 Research Group (QCRG)

Curated by ChEMBL
LigandPNGBDBM50251208(CHEMBL4088272)
Show SMILES CCCN1CCC=C(C1)c1cc(no1)-c1ccc(C)cc1
Show InChI InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3
Affinity DataKi:  2nMAssay Description:Displacement of [3H]-pentazocin from the Sigma1 receptorMore data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Dr. August Wolff GmbH & Co. KG Arzneimittel

Curated by ChEMBL
LigandPNGBDBM50236885(CHEMBL4088788)
Show SMILES CS(=O)(=O)N1CCN([C@@H]2[C@H](CCC[C@H]12)N1CC[C@H](O)C1)C(=O)Cc1ccc(Cl)c(F)c1
Show InChI InChI=1S/C21H29ClFN3O4S/c1-31(29,30)26-10-9-25(20(28)12-14-5-6-16(22)17(23)11-14)21-18(3-2-4-19(21)26)24-8-7-15(27)13-24/h5-6,11,15,18-19,21,27H,2-4,7-10,12-13H2,1H3/t15-,18-,19-,21+/m0/s1
Affinity DataKi:  2.10nMAssay Description:Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation countingMore data for this Ligand-Target Pair
Target72 kDa type IV collagenase(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50288672(CHEMBL113362 | [4-(1,3-Dioxo-1,3-dihydro-isoindol-...)
Show SMILES COc1cccc(CC[C@H](CP(O)(=O)CCCCN2C(=O)c3ccccc3C2=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)c1
Show InChI InChI=1S/C36H44N3O7P/c1-25(2)22-32(34(41)37-28-13-5-4-6-14-28)38-33(40)27(19-18-26-12-11-15-29(23-26)46-3)24-47(44,45)21-10-9-20-39-35(42)30-16-7-8-17-31(30)36(39)43/h4-8,11-17,23,25,27,32H,9-10,18-22,24H2,1-3H3,(H,37,41)(H,38,40)(H,44,45)/t27-,32+/m1/s1
Affinity DataKi:  2.10nMAssay Description:Inhibition of gelatinase-A (MMP-2).More data for this Ligand-Target Pair
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