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Compile Data Set for Download or QSAR

Found 91 hits with Last Name = 'okamoto' and Initial = 'h'   
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
Oxytocin receptor


(Homo sapiens (Human))		BDBM50523555
PNG
(CHEMBL4474284)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1ccc(F)cc1 |r|
Show InChI InChI=1S/C47H67FN12O12S2/c1-5-25(4)40-46(71)55-31(14-15-36(50)62)43(68)57-34(18-37(51)63)44(69)58-35(23-74-73-22-30(49)41(66)56-33(45(70)59-40)17-26-8-12-29(61)13-9-26)47(72)60(20-27-6-10-28(48)11-7-27)21-39(65)54-32(16-24(2)3)42(67)53-19-38(52)64/h6-13,24-25,30-35,40,61H,5,14-23,49H2,1-4H3,(H2,50,62)(H2,51,63)(H2,52,64)(H,53,67)(H,54,65)(H,55,71)(H,56,66)(H,57,68)(H,58,69)(H,59,70)/t25-,30-,31-,32-,33-,34-,35-,40-/m0/s1
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 0.510n/an/an/an/an/an/an/an/a



Tohoku University and Department of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]OT from recombinant human OTR expressed in HEK293 cell membranes measured after 1 hr

J Med Chem 62: 3297-3310 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01691
BindingDB Entry DOI: 10.7270/Q2GF0XXQ
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50205990
PNG
(CHEMBL395429 | OXYTOCIN)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O |r|
Show InChI InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1
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 0.580n/an/an/an/an/an/an/an/a



Tohoku University and Department of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]OT from recombinant human OTR expressed in HEK293 cell membranes measured after 1 hr

J Med Chem 62: 3297-3310 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01691
BindingDB Entry DOI: 10.7270/Q2GF0XXQ
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50523556
PNG
(CHEMBL4458988)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1ccc(F)cc1 |r|
Show InChI InChI=1S/C48H69FN12O12S/c1-5-26(4)41-47(72)56-32(14-15-37(51)63)44(69)58-35(20-38(52)64)45(70)59-36(24-74-17-16-31(50)42(67)57-34(46(71)60-41)19-27-8-12-30(62)13-9-27)48(73)61(22-28-6-10-29(49)11-7-28)23-40(66)55-33(18-25(2)3)43(68)54-21-39(53)65/h6-13,25-26,31-36,41,62H,5,14-24,50H2,1-4H3,(H2,51,63)(H2,52,64)(H2,53,65)(H,54,68)(H,55,66)(H,56,72)(H,57,67)(H,58,69)(H,59,70)(H,60,71)/t26-,31-,32-,33-,34-,35-,36-,41-/m0/s1
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 0.900n/an/an/an/an/an/an/an/a



Tohoku University and Department of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]OT from recombinant human OTR expressed in HEK293 cell membranes measured after 1 hr

J Med Chem 62: 3297-3310 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01691
BindingDB Entry DOI: 10.7270/Q2GF0XXQ
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50044686
PNG
(CHEMBL3354594)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1ccc(F)cc1)[C@@H](C)CC |r|
Show InChI InChI=1S/C48H68FN11O12S/c1-5-27(4)42-47(71)56-32(16-17-37(50)62)44(68)57-35(21-38(51)63)45(69)58-36(25-73-18-6-7-40(65)54-34(46(70)59-42)20-28-10-14-31(61)15-11-28)48(72)60(23-29-8-12-30(49)13-9-29)24-41(66)55-33(19-26(2)3)43(67)53-22-39(52)64/h8-15,26-27,32-36,42,61H,5-7,16-25H2,1-4H3,(H2,50,62)(H2,51,63)(H2,52,64)(H,53,67)(H,54,65)(H,55,66)(H,56,71)(H,57,68)(H,58,69)(H,59,70)/t27-,32-,33-,34-,35-,36-,42-/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



Tohoku University and Department of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]OT from recombinant human OTR expressed in HEK293 cell membranes measured after 1 hr

J Med Chem 62: 3297-3310 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01691
BindingDB Entry DOI: 10.7270/Q2GF0XXQ
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50523557
PNG
(CHEMBL4583231)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O |r|
Show InChI InChI=1S/C43H68N12O13S2/c1-5-23(4)36-42(67)50-27(11-12-32(45)58)39(64)52-30(17-33(46)59)40(65)53-31(21-70-69-20-26(44)37(62)51-29(41(66)54-36)16-24-7-9-25(57)10-8-24)43(68)55(13-6-14-56)19-35(61)49-28(15-22(2)3)38(63)48-18-34(47)60/h7-10,22-23,26-31,36,56-57H,5-6,11-21,44H2,1-4H3,(H2,45,58)(H2,46,59)(H2,47,60)(H,48,63)(H,49,61)(H,50,67)(H,51,62)(H,52,64)(H,53,65)(H,54,66)/t23-,26-,27-,28-,29-,30-,31-,36-/m0/s1
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 1.40n/an/an/an/an/an/an/an/a



Tohoku University and Department of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]OT from recombinant human OTR expressed in HEK293 cell membranes measured after 1 hr

J Med Chem 62: 3297-3310 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01691
BindingDB Entry DOI: 10.7270/Q2GF0XXQ
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50044742
PNG
(CHEMBL3354579)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC |r|
Show InChI InChI=1S/C44H69N11O13S/c1-5-25(4)38-43(67)51-28(13-14-33(45)58)40(64)52-31(20-34(46)59)41(65)53-32(23-69-17-6-8-36(61)49-30(42(66)54-38)19-26-9-11-27(57)12-10-26)44(68)55(15-7-16-56)22-37(62)50-29(18-24(2)3)39(63)48-21-35(47)60/h9-12,24-25,28-32,38,56-57H,5-8,13-23H2,1-4H3,(H2,45,58)(H2,46,59)(H2,47,60)(H,48,63)(H,49,61)(H,50,62)(H,51,67)(H,52,64)(H,53,65)(H,54,66)/t25-,28-,29-,30-,31-,32-,38-/m0/s1
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 1.40n/an/an/an/an/an/an/an/a



Tohoku University and Department of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]OT from recombinant human OTR expressed in HEK293 cell membranes measured after 1 hr

J Med Chem 62: 3297-3310 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01691
BindingDB Entry DOI: 10.7270/Q2GF0XXQ
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50044677
PNG
(CHEBI:59204 | Carbetocin)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
Show InChI InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1
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 1.80n/an/an/an/an/an/an/an/a



Tohoku University and Department of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]OT from recombinant human OTR expressed in HEK293 cell membranes measured after 1 hr

J Med Chem 62: 3297-3310 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01691
BindingDB Entry DOI: 10.7270/Q2GF0XXQ
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50044777
PNG
(Arginine Vasopressin | Beta-Hypophamine | CHEBI:34...)
Show SMILES N[C@H]1CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
Show InChI InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
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 2n/an/an/an/an/an/an/an/a



Tohoku University and Department of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]OT from recombinant human OTR expressed in HEK293 cell membranes measured after 1 hr

J Med Chem 62: 3297-3310 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01691
BindingDB Entry DOI: 10.7270/Q2GF0XXQ
More data for this
Ligand-Target Pair
Oxytocin receptor


(Homo sapiens (Human))		BDBM50523554
PNG
(CHEMBL4467042)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O |r|
Show InChI InChI=1S/C44H70N12O13S/c1-5-24(4)37-43(68)51-28(11-12-33(46)59)40(65)53-31(19-34(47)60)41(66)54-32(22-70-16-13-27(45)38(63)52-30(42(67)55-37)18-25-7-9-26(58)10-8-25)44(69)56(14-6-15-57)21-36(62)50-29(17-23(2)3)39(64)49-20-35(48)61/h7-10,23-24,27-32,37,57-58H,5-6,11-22,45H2,1-4H3,(H2,46,59)(H2,47,60)(H2,48,61)(H,49,64)(H,50,62)(H,51,68)(H,52,63)(H,53,65)(H,54,66)(H,55,67)/t24-,27-,28-,29-,30-,31-,32-,37-/m0/s1
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 3n/an/an/an/an/an/an/an/a



Tohoku University and Department of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]OT from recombinant human OTR expressed in HEK293 cell membranes measured after 1 hr

J Med Chem 62: 3297-3310 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01691
BindingDB Entry DOI: 10.7270/Q2GF0XXQ
More data for this
Ligand-Target Pair
Growth/differentiation factor 8


(Homo sapiens (Human))		BDBM50608178
PNG
(CHEMBL5268044)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CC(C)C)NC(=O)CCc1cn(CCN2CCCc3cc(\C=C\C4=C(Br)C(\C=C\c5cc6CCCN7CCCc(c5)c67)=[O+][B-](F)(O4)C(F)(F)F)ccc23)nn1)C1CCCCC1)[C@H](C)CC)C1CCCCC1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCc1ccccc1)C(N)=O |r,c:112,133|
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n/an/a 0.890n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Growth/differentiation factor 8


(Homo sapiens (Human))		BDBM50608179
PNG
(CHEMBL5285634)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CC(c1ccccc1)c1ccccc1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1cn(CCN2CCCc3cc(\C=C\C4=C(Br)C(\C=C\c5cc6CCCN7CCCc(c5)c67)=[O+][B-](F)(O4)C(F)(F)F)ccc23)nn1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O |r,c:158,179|
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n/an/a 2.10n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Growth/differentiation factor 8


(Homo sapiens (Human))		BDBM50585028
PNG
(CHEMBL5078185)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](N)CC(C)C)C1CCCCC1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](C1CCCCC1)C(=O)N[C@H](CCCCN)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
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n/an/a 190n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Growth/differentiation factor 8


(Homo sapiens (Human))		BDBM50585028
PNG
(CHEMBL5078185)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](N)CC(C)C)C1CCCCC1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](C1CCCCC1)C(=O)N[C@H](CCCCN)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
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TBA

Assay Description
Inhibition of myostatin (unknown origin) expressed in HEK293 cells transfected with Smad2/3 responsive reporter plasmid incubated for 4 hrs by dual l...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00705
BindingDB Entry DOI: 10.7270/Q28S4TT7
More data for this
Ligand-Target Pair
Growth/differentiation factor 8


(Homo sapiens (Human))		BDBM50525413
PNG
(CHEMBL4448117)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)CC)[C@@H](C)CC)C1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(N)=O |r|
Show InChI InChI=1S/C114H173N29O19/c1-9-64(6)92(140-105(155)87(55-67-44-46-73(145)47-45-67)135-98(148)77(117)56-70-59-126-78-37-21-18-34-74(70)78)109(159)131-84(43-29-53-125-114(122)123)100(150)136-89(58-72-61-128-80-39-23-20-36-76(72)80)106(156)141-93(65(7)10-2)108(158)130-82(41-25-27-51-116)102(152)143-96(69-32-16-13-17-33-69)112(162)133-85(48-49-91(118)146)103(153)139-94(66(8)11-3)110(160)137-88(57-71-60-127-79-38-22-19-35-75(71)79)104(154)138-90(62-144)107(157)129-81(40-24-26-50-115)101(151)142-95(68-30-14-12-15-31-68)111(161)132-83(42-28-52-124-113(120)121)99(149)134-86(97(119)147)54-63(4)5/h18-23,34-39,44-47,59-61,63-66,68-69,77,81-90,92-96,126-128,144-145H,9-17,24-33,40-43,48-58,62,115-117H2,1-8H3,(H2,118,146)(H2,119,147)(H,129,157)(H,130,158)(H,131,159)(H,132,161)(H,133,162)(H,134,149)(H,135,148)(H,136,150)(H,137,160)(H,138,154)(H,139,153)(H,140,155)(H,141,156)(H,142,151)(H,143,152)(H4,120,121,124)(H4,122,123,125)/t64-,65-,66-,77-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90-,92-,93-,94-,95-,96-/m0/s1
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TBA

Assay Description
Inhibition of myostatin (unknown origin) expressed in HEK293 cells transfected with Smad2/3 responsive reporter plasmid incubated for 4 hrs by dual l...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00705
BindingDB Entry DOI: 10.7270/Q28S4TT7
More data for this
Ligand-Target Pair
Growth/differentiation factor 8


(Homo sapiens (Human))		BDBM50585029
PNG
(CHEMBL5092917)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@H](N)CCCNC(N)=N)C1CCCCC1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H](CCCCN)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
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TBA

Assay Description
Inhibition of myostatin (unknown origin) expressed in HEK293 cells transfected with Smad2/3 responsive reporter plasmid incubated for 4 hrs by dual l...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00705
BindingDB Entry DOI: 10.7270/Q28S4TT7
More data for this
Ligand-Target Pair
Transforming growth factor beta-1 proprotein


(Homo sapiens (Human))		BDBM50585028
PNG
(CHEMBL5078185)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](N)CC(C)C)C1CCCCC1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](C1CCCCC1)C(=O)N[C@H](CCCCN)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
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n/an/a 1.60E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TGF beta 1 (unknown origin) expressed in HEK293 cells transfected with Smad2/3 responsive reporter plasmid incubated for 4 hrs by dual ...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00705
BindingDB Entry DOI: 10.7270/Q28S4TT7
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50145552
PNG
(2,2-Dimethyl-thiopropionic acid S-(4,5-dichloro-2-...)
Show SMILES CC(C)CCC1(CCCCC1)C(=O)Nc1cc(Cl)c(Cl)cc1SC(=O)C(C)(C)C
Show InChI InChI=1S/C23H33Cl2NO2S/c1-15(2)9-12-23(10-7-6-8-11-23)20(27)26-18-13-16(24)17(25)14-19(18)29-21(28)22(3,4)5/h13-15H,6-12H2,1-5H3,(H,26,27)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...

Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50369597
PNG
(CHEMBL117102)
Show SMILES CCC(CC)CC1(CCCCC1)C(=O)Nc1ccccc1S
Show InChI InChI=1S/C19H29NOS/c1-3-15(4-2)14-19(12-8-5-9-13-19)18(21)20-16-10-6-7-11-17(16)22/h6-7,10-11,15,22H,3-5,8-9,12-14H2,1-2H3,(H,20,21)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in ...

J Med Chem 43: 3566-72 (2000)


BindingDB Entry DOI: 10.7270/Q22J6CK6
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50369594
PNG
(CHEMBL332976)
Show SMILES CCC(CC)CC1(CCCCC1)C(=O)Nc1ccccc1SC(C)=O
Show InChI InChI=1S/C21H31NO2S/c1-4-17(5-2)15-21(13-9-6-10-14-21)20(24)22-18-11-7-8-12-19(18)25-16(3)23/h7-8,11-12,17H,4-6,9-10,13-15H2,1-3H3,(H,22,24)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in ...

J Med Chem 43: 3566-72 (2000)


BindingDB Entry DOI: 10.7270/Q22J6CK6
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50092197
PNG
(CHEMBL313006 | S-2-(1-(2-ethylbutyl)cyclohexanecar...)
Show SMILES CCC(CC)CC1(CCCCC1)C(=O)Nc1ccccc1SC(=O)C(C)C
Show InChI InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...

Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50369592
PNG
(CHEMBL120839)
Show SMILES CCCCCCC1(CCCCC1)C(=O)Nc1ccccc1S
Show InChI InChI=1S/C19H29NOS/c1-2-3-4-8-13-19(14-9-5-10-15-19)18(21)20-16-11-6-7-12-17(16)22/h6-7,11-12,22H,2-5,8-10,13-15H2,1H3,(H,20,21)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in ...

J Med Chem 43: 3566-72 (2000)


BindingDB Entry DOI: 10.7270/Q22J6CK6
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50092197
PNG
(CHEMBL313006 | S-2-(1-(2-ethylbutyl)cyclohexanecar...)
Show SMILES CCC(CC)CC1(CCCCC1)C(=O)Nc1ccccc1SC(=O)C(C)C
Show InChI InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in ...

J Med Chem 43: 3566-72 (2000)


BindingDB Entry DOI: 10.7270/Q22J6CK6
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50369617
PNG
(CHEMBL120054)
Show SMILES CC(C)CCCC1(CCCCC1)C(=O)Nc1ccccc1S
Show InChI InChI=1S/C19H29NOS/c1-15(2)9-8-14-19(12-6-3-7-13-19)18(21)20-16-10-4-5-11-17(16)22/h4-5,10-11,15,22H,3,6-9,12-14H2,1-2H3,(H,20,21)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in ...

J Med Chem 43: 3566-72 (2000)


BindingDB Entry DOI: 10.7270/Q22J6CK6
More data for this
Ligand-Target Pair
Transforming growth factor beta-1 proprotein


(Homo sapiens (Human))		BDBM50525413
PNG
(CHEMBL4448117)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)CC)[C@@H](C)CC)C1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(N)=O |r|
Show InChI InChI=1S/C114H173N29O19/c1-9-64(6)92(140-105(155)87(55-67-44-46-73(145)47-45-67)135-98(148)77(117)56-70-59-126-78-37-21-18-34-74(70)78)109(159)131-84(43-29-53-125-114(122)123)100(150)136-89(58-72-61-128-80-39-23-20-36-76(72)80)106(156)141-93(65(7)10-2)108(158)130-82(41-25-27-51-116)102(152)143-96(69-32-16-13-17-33-69)112(162)133-85(48-49-91(118)146)103(153)139-94(66(8)11-3)110(160)137-88(57-71-60-127-79-38-22-19-35-75(71)79)104(154)138-90(62-144)107(157)129-81(40-24-26-50-115)101(151)142-95(68-30-14-12-15-31-68)111(161)132-83(42-28-52-124-113(120)121)99(149)134-86(97(119)147)54-63(4)5/h18-23,34-39,44-47,59-61,63-66,68-69,77,81-90,92-96,126-128,144-145H,9-17,24-33,40-43,48-58,62,115-117H2,1-8H3,(H2,118,146)(H2,119,147)(H,129,157)(H,130,158)(H,131,159)(H,132,161)(H,133,162)(H,134,149)(H,135,148)(H,136,150)(H,137,160)(H,138,154)(H,139,153)(H,140,155)(H,141,156)(H,142,151)(H,143,152)(H4,120,121,124)(H4,122,123,125)/t64-,65-,66-,77-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90-,92-,93-,94-,95-,96-/m0/s1
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n/an/a 6.70E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TGF beta 1 (unknown origin) expressed in HEK293 cells transfected with Smad2/3 responsive reporter plasmid incubated for 4 hrs by dual ...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00705
BindingDB Entry DOI: 10.7270/Q28S4TT7
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50369607
PNG
(CHEMBL121096)
Show SMILES CCCCCCCC1(CCCCC1)C(=O)Nc1ccccc1S
Show InChI InChI=1S/C20H31NOS/c1-2-3-4-5-9-14-20(15-10-6-11-16-20)19(22)21-17-12-7-8-13-18(17)23/h7-8,12-13,23H,2-6,9-11,14-16H2,1H3,(H,21,22)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in ...

J Med Chem 43: 3566-72 (2000)


BindingDB Entry DOI: 10.7270/Q22J6CK6
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50369615
PNG
(CHEMBL118867)
Show SMILES CCCCCC1(CCCCC1)C(=O)Nc1ccccc1S
Show InChI InChI=1S/C18H27NOS/c1-2-3-7-12-18(13-8-4-9-14-18)17(20)19-15-10-5-6-11-16(15)21/h5-6,10-11,21H,2-4,7-9,12-14H2,1H3,(H,19,20)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in ...

J Med Chem 43: 3566-72 (2000)


BindingDB Entry DOI: 10.7270/Q22J6CK6
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50369612
PNG
(CHEMBL118757)
Show SMILES CC1(CCCCC1)C(=O)Nc1ccccc1SSc1ccccc1NC(=O)C1(C)CCCCC1
Show InChI InChI=1S/C28H36N2O2S2/c1-27(17-9-3-10-18-27)25(31)29-21-13-5-7-15-23(21)33-34-24-16-8-6-14-22(24)30-26(32)28(2)19-11-4-12-20-28/h5-8,13-16H,3-4,9-12,17-20H2,1-2H3,(H,29,31)(H,30,32)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in ...

J Med Chem 43: 3566-72 (2000)


BindingDB Entry DOI: 10.7270/Q22J6CK6
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50369604
PNG
(CHEMBL265812)
Show SMILES CCCC1(CCCCC1)C(=O)Nc1ccccc1S
Show InChI InChI=1S/C16H23NOS/c1-2-10-16(11-6-3-7-12-16)15(18)17-13-8-4-5-9-14(13)19/h4-5,8-9,19H,2-3,6-7,10-12H2,1H3,(H,17,18)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in ...

J Med Chem 43: 3566-72 (2000)


BindingDB Entry DOI: 10.7270/Q22J6CK6
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50369611
PNG
(CHEMBL331175)
Show SMILES CCCCC1(CCCCC1)C(=O)Nc1ccccc1S
Show InChI InChI=1S/C17H25NOS/c1-2-3-11-17(12-7-4-8-13-17)16(19)18-14-9-5-6-10-15(14)20/h5-6,9-10,20H,2-4,7-8,11-13H2,1H3,(H,18,19)
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n/an/a 9.00E+3n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in ...

J Med Chem 43: 3566-72 (2000)


BindingDB Entry DOI: 10.7270/Q22J6CK6
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50145558
PNG
(2,2-Dimethyl-thiopropionic acid S-(5-chloro-2-{[1-...)
Show SMILES CC(C)CCC1(CCCCC1)C(=O)Nc1ccc(Cl)cc1SC(=O)C(C)(C)C
Show InChI InChI=1S/C23H34ClNO2S/c1-16(2)11-14-23(12-7-6-8-13-23)20(26)25-18-10-9-17(24)15-19(18)28-21(27)22(3,4)5/h9-10,15-16H,6-8,11-14H2,1-5H3,(H,25,26)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...

Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50369593
PNG
(CHEMBL118472)
Show SMILES CCC1(CCCCC1)C(=O)Nc1ccccc1S
Show InChI InChI=1S/C15H21NOS/c1-2-15(10-6-3-7-11-15)14(17)16-12-8-4-5-9-13(12)18/h4-5,8-9,18H,2-3,6-7,10-11H2,1H3,(H,16,17)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in ...

J Med Chem 43: 3566-72 (2000)


BindingDB Entry DOI: 10.7270/Q22J6CK6
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50145541
PNG
(2,2-Dimethyl-thiopropionic acid S-(4-chloro-2-{[1-...)
Show SMILES CC(C)CCC1(CCCCC1)C(=O)Nc1cc(Cl)ccc1SC(=O)C(C)(C)C
Show InChI InChI=1S/C23H34ClNO2S/c1-16(2)11-14-23(12-7-6-8-13-23)20(26)25-18-15-17(24)9-10-19(18)28-21(27)22(3,4)5/h9-10,15-16H,6-8,11-14H2,1-5H3,(H,25,26)
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n/an/a 1.30E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...

Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50145551
PNG
(2,2-Dimethyl-thiopropionic acid S-(2-{[1-(3-methyl...)
Show SMILES CC(C)CCC1(CCCCC1)C(=O)Nc1cc(ccc1SC(=O)C(C)(C)C)C(F)(F)F
Show InChI InChI=1S/C24H34F3NO2S/c1-16(2)11-14-23(12-7-6-8-13-23)20(29)28-18-15-17(24(25,26)27)9-10-19(18)31-21(30)22(3,4)5/h9-10,15-16H,6-8,11-14H2,1-5H3,(H,28,29)
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n/an/a 1.30E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...

Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50369601
PNG
(CHEMBL332163)
Show SMILES CC(C)(C)C(=O)Nc1ccccc1SSc1ccccc1NC(=O)C(C)(C)C
Show InChI InChI=1S/C22H28N2O2S2/c1-21(2,3)19(25)23-15-11-7-9-13-17(15)27-28-18-14-10-8-12-16(18)24-20(26)22(4,5)6/h7-14H,1-6H3,(H,23,25)(H,24,26)
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n/an/a 1.30E+4n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in ...

J Med Chem 43: 3566-72 (2000)


BindingDB Entry DOI: 10.7270/Q22J6CK6
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50369599
PNG
(CHEMBL120059)
Show SMILES CC1(CCCCC1)C(=O)Nc1ccccc1S
Show InChI InChI=1S/C14H19NOS/c1-14(9-5-2-6-10-14)13(16)15-11-7-3-4-8-12(11)17/h3-4,7-8,17H,2,5-6,9-10H2,1H3,(H,15,16)
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n/an/a 1.70E+4n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in ...

J Med Chem 43: 3566-72 (2000)


BindingDB Entry DOI: 10.7270/Q22J6CK6
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50369600
PNG
(CHEMBL331064)
Show SMILES CCCCCCCC(=O)Nc1ccccc1SSc1ccccc1NC(=O)CCCCCCC
Show InChI InChI=1S/C28H40N2O2S2/c1-3-5-7-9-11-21-27(31)29-23-17-13-15-19-25(23)33-34-26-20-16-14-18-24(26)30-28(32)22-12-10-8-6-4-2/h13-20H,3-12,21-22H2,1-2H3,(H,29,31)(H,30,32)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in ...

J Med Chem 43: 3566-72 (2000)


BindingDB Entry DOI: 10.7270/Q22J6CK6
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50369595
PNG
(CHEMBL333203)
Show SMILES O=C(Nc1ccccc1SSc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1
Show InChI InChI=1S/C26H32N2O2S2/c29-25(19-11-3-1-4-12-19)27-21-15-7-9-17-23(21)31-32-24-18-10-8-16-22(24)28-26(30)20-13-5-2-6-14-20/h7-10,15-20H,1-6,11-14H2,(H,27,29)(H,28,30)
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n/an/a 2.20E+4n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in ...

J Med Chem 43: 3566-72 (2000)


BindingDB Entry DOI: 10.7270/Q22J6CK6
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50369608
PNG
(CHEMBL339196)
Show SMILES CC1(CCCCC1)C(=O)Nc1ccccc1SC(=O)Cc1ccccc1
Show InChI InChI=1S/C22H25NO2S/c1-22(14-8-3-9-15-22)21(25)23-18-12-6-7-13-19(18)26-20(24)16-17-10-4-2-5-11-17/h2,4-7,10-13H,3,8-9,14-16H2,1H3,(H,23,25)
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n/an/a 2.30E+4n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in ...

J Med Chem 43: 3566-72 (2000)


BindingDB Entry DOI: 10.7270/Q22J6CK6
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50145557
PNG
(2,2-Dimethyl-thiopropionic acid S-(4-cyano-2-{[1-(...)
Show SMILES CC(C)CCC1(CCCCC1)C(=O)Nc1cc(ccc1SC(=O)C(C)(C)C)C#N
Show InChI InChI=1S/C24H34N2O2S/c1-17(2)11-14-24(12-7-6-8-13-24)21(27)26-19-15-18(16-25)9-10-20(19)29-22(28)23(3,4)5/h9-10,15,17H,6-8,11-14H2,1-5H3,(H,26,27)
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n/an/a 2.50E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...

Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50369598
PNG
(CHEMBL118624)
Show SMILES CCCCC(=O)Nc1ccccc1SSc1ccccc1NC(=O)CCCC
Show InChI InChI=1S/C22H28N2O2S2/c1-3-5-15-21(25)23-17-11-7-9-13-19(17)27-28-20-14-10-8-12-18(20)24-22(26)16-6-4-2/h7-14H,3-6,15-16H2,1-2H3,(H,23,25)(H,24,26)
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n/an/a 2.50E+4n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in ...

J Med Chem 43: 3566-72 (2000)


BindingDB Entry DOI: 10.7270/Q22J6CK6
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50145546
PNG
(2,2-Dimethyl-thiopropionic acid S-{4-chloro-2-[(1-...)
Show SMILES CC(C)(C)C(=O)Sc1ccc(Cl)cc1NC(=O)C1(C)CCCCC1
Show InChI InChI=1S/C19H26ClNO2S/c1-18(2,3)17(23)24-15-9-8-13(20)12-14(15)21-16(22)19(4)10-6-5-7-11-19/h8-9,12H,5-7,10-11H2,1-4H3,(H,21,22)
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n/an/a 2.80E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...

Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50145549
PNG
(2,2-Dimethyl-thiopropionic acid S-{2-[(1-methyl-cy...)
Show SMILES CC(C)(C)C(=O)Sc1ccc(cc1NC(=O)C1(C)CCCCC1)C(F)(F)F
Show InChI InChI=1S/C20H26F3NO2S/c1-18(2,3)17(26)27-15-9-8-13(20(21,22)23)12-14(15)24-16(25)19(4)10-6-5-7-11-19/h8-9,12H,5-7,10-11H2,1-4H3,(H,24,25)
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n/an/a 4.00E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...

Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50369613
PNG
(CHEMBL116713)
Show SMILES CC(C)C(=O)Nc1ccccc1SSc1ccccc1NC(=O)C(C)C
Show InChI InChI=1S/C20H24N2O2S2/c1-13(2)19(23)21-15-9-5-7-11-17(15)25-26-18-12-8-6-10-16(18)22-20(24)14(3)4/h5-14H,1-4H3,(H,21,23)(H,22,24)
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n/an/a 4.10E+4n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in ...

J Med Chem 43: 3566-72 (2000)


BindingDB Entry DOI: 10.7270/Q22J6CK6
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50369602
PNG
(CHEMBL120087)
Show SMILES CCC(CC)CC1(CCCCC1)C(=O)Nc1ccccc1SC(=O)C(C)(C)C
Show InChI InChI=1S/C24H37NO2S/c1-6-18(7-2)17-24(15-11-8-12-16-24)21(26)25-19-13-9-10-14-20(19)28-22(27)23(3,4)5/h9-10,13-14,18H,6-8,11-12,15-17H2,1-5H3,(H,25,26)
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n/an/a 4.10E+4n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in ...

J Med Chem 43: 3566-72 (2000)


BindingDB Entry DOI: 10.7270/Q22J6CK6
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50145550
PNG
(2,2-Dimethyl-thiopropionic acid S-(4-fluoro-2-{[1-...)
Show SMILES CC(C)CCC1(CCCCC1)C(=O)Nc1cc(F)ccc1SC(=O)C(C)(C)C
Show InChI InChI=1S/C23H34FNO2S/c1-16(2)11-14-23(12-7-6-8-13-23)20(26)25-18-15-17(24)9-10-19(18)28-21(27)22(3,4)5/h9-10,15-16H,6-8,11-14H2,1-5H3,(H,25,26)
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n/an/a 6.00E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...

Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50145547
PNG
(2,2-Dimethyl-thiopropionic acid S-(2-{[1-(3-methyl...)
Show SMILES CC(C)CCC1(CCCCC1)C(=O)Nc1ccccc1SC(=O)C(C)(C)C
Show InChI InChI=1S/C23H35NO2S/c1-17(2)13-16-23(14-9-6-10-15-23)20(25)24-18-11-7-8-12-19(18)27-21(26)22(3,4)5/h7-8,11-12,17H,6,9-10,13-16H2,1-5H3,(H,24,25)
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n/an/a 6.10E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...

Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50145556
PNG
(2,2-Dimethyl-thiopropionic acid S-{4-fluoro-2-[(1-...)
Show SMILES CC(C)(C)C(=O)Sc1ccc(F)cc1NC(=O)C1(C)CCCCC1
Show InChI InChI=1S/C19H26FNO2S/c1-18(2,3)17(23)24-15-9-8-13(20)12-14(15)21-16(22)19(4)10-6-5-7-11-19/h8-9,12H,5-7,10-11H2,1-4H3,(H,21,22)
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n/an/a 7.00E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...

Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50145544
PNG
(2,2-Dimethyl-thiopropionic acid S-{2-[(1-methyl-cy...)
Show SMILES CC(C)(C)C(=O)Sc1ccccc1NC(=O)C1(C)CCCCC1
Show InChI InChI=1S/C19H27NO2S/c1-18(2,3)17(22)23-15-11-7-6-10-14(15)20-16(21)19(4)12-8-5-9-13-19/h6-7,10-11H,5,8-9,12-13H2,1-4H3,(H,20,21)
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n/an/a 7.20E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...

Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50145548
PNG
(2,2-Dimethyl-thiopropionic acid S-{5-fluoro-2-[(1-...)
Show SMILES CC(C)(C)C(=O)Sc1cc(F)ccc1NC(=O)C1(C)CCCCC1
Show InChI InChI=1S/C19H26FNO2S/c1-18(2,3)17(23)24-15-12-13(20)8-9-14(15)21-16(22)19(4)10-6-5-7-11-19/h8-9,12H,5-7,10-11H2,1-4H3,(H,21,22)
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n/an/a 7.80E+4n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipop...

Bioorg Med Chem Lett 14: 2589-91 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.071
BindingDB Entry DOI: 10.7270/Q2VQ324C
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Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM50369603
PNG
(CHEMBL118148)
Show SMILES O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H20N2O2S2/c29-25(19-11-3-1-4-12-19)27-21-15-7-9-17-23(21)31-32-24-18-10-8-16-22(24)28-26(30)20-13-5-2-6-14-20/h1-18H,(H,27,29)(H,28,30)
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n/an/a 1.01E+5n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in ...

J Med Chem 43: 3566-72 (2000)


BindingDB Entry DOI: 10.7270/Q22J6CK6
More data for this
Ligand-Target Pair
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