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Compile Data Set for Download or QSAR

Found 15792 hits with Last Name = 'zhang' and Initial = 'l'   
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
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50207116
PNG
(CHEMBL3905247 | US9550741, I-4)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C28H33N5OS/c34-28(25-19-21-5-1-3-7-24(21)30-25)29-22-11-9-20(10-12-22)13-14-32-15-17-33(18-16-32)27-23-6-2-4-8-26(23)35-31-27/h1-8,19-20,22,30H,9-18H2,(H,29,34)/t20-,22-
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US Patent
0.0290n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50207116
PNG
(CHEMBL3905247 | US9550741, I-4)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C28H33N5OS/c34-28(25-19-21-5-1-3-7-24(21)30-25)29-22-11-9-20(10-12-22)13-14-32-15-17-33(18-16-32)27-23-6-2-4-8-26(23)35-31-27/h1-8,19-20,22,30H,9-18H2,(H,29,34)/t20-,22-
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US Patent
0.0290n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263372
PNG
(US9550741, I-6)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cc2ccccc2s1
Show InChI InChI=1S/C28H32N4OS2/c33-28(26-19-21-5-1-3-7-24(21)34-26)29-22-11-9-20(10-12-22)13-14-31-15-17-32(18-16-31)27-23-6-2-4-8-25(23)35-30-27/h1-8,19-20,22H,9-18H2,(H,29,33)/t20-,22-
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0.0350n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263372
PNG
(US9550741, I-6)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cc2ccccc2s1
Show InChI InChI=1S/C28H32N4OS2/c33-28(26-19-21-5-1-3-7-24(21)34-26)29-22-11-9-20(10-12-22)13-14-31-15-17-32(18-16-31)27-23-6-2-4-8-25(23)35-30-27/h1-8,19-20,22H,9-18H2,(H,29,33)/t20-,22-
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0.0350n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50207143
PNG
(CHEMBL3966842 | US9550741, II-1)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1
Show InChI InChI=1S/C23H30N4O2S3/c28-32(29,22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-26-13-15-27(16-14-26)23-20-4-1-2-5-21(20)31-24-23/h1-6,17-19,25H,7-16H2/t18-,19-
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0.0430n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50207143
PNG
(CHEMBL3966842 | US9550741, II-1)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1
Show InChI InChI=1S/C23H30N4O2S3/c28-32(29,22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-26-13-15-27(16-14-26)23-20-4-1-2-5-21(20)31-24-23/h1-6,17-19,25H,7-16H2/t18-,19-
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0.0430n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50207094
PNG
(CHEMBL3976282 | US9550741, I-2)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1
Show InChI InChI=1S/C24H30N4OS2/c29-24(22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-27-13-15-28(16-14-27)23-20-4-1-2-5-21(20)31-26-23/h1-6,17-19H,7-16H2,(H,25,29)/t18-,19-
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0.0560n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50207094
PNG
(CHEMBL3976282 | US9550741, I-2)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1
Show InChI InChI=1S/C24H30N4OS2/c29-24(22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-27-13-15-28(16-14-27)23-20-4-1-2-5-21(20)31-26-23/h1-6,17-19H,7-16H2,(H,25,29)/t18-,19-
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0.0560n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50207158
PNG
(CHEMBL3982486 | US9550741, III-2)
Show SMILES CCOC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1S/C22H32N4O2S/c1-2-28-22(27)23-18-9-7-17(8-10-18)11-12-25-13-15-26(16-14-25)21-19-5-3-4-6-20(19)29-24-21/h3-6,17-18H,2,7-16H2,1H3,(H,23,27)/t17-,18-
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0.0580n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50207158
PNG
(CHEMBL3982486 | US9550741, III-2)
Show SMILES CCOC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1S/C22H32N4O2S/c1-2-28-22(27)23-18-9-7-17(8-10-18)11-12-25-13-15-26(16-14-25)21-19-5-3-4-6-20(19)29-24-21/h3-6,17-18H,2,7-16H2,1H3,(H,23,27)/t17-,18-
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0.0580n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263429
PNG
(US9550741, III-11)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)OCc1ccccc1
Show InChI InChI=1S/C27H34N4O2S/c32-27(33-20-22-6-2-1-3-7-22)28-23-12-10-21(11-13-23)14-15-30-16-18-31(19-17-30)26-24-8-4-5-9-25(24)34-29-26/h1-9,21,23H,10-20H2,(H,28,32)/t21-,23-
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0.0610n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263429
PNG
(US9550741, III-11)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)OCc1ccccc1
Show InChI InChI=1S/C27H34N4O2S/c32-27(33-20-22-6-2-1-3-7-22)28-23-12-10-21(11-13-23)14-15-30-16-18-31(19-17-30)26-24-8-4-5-9-25(24)34-29-26/h1-9,21,23H,10-20H2,(H,28,32)/t21-,23-
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0.0610n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263393
PNG
(US9550741, II-3)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccco1
Show InChI InChI=1S/C23H30N4O3S2/c28-32(29,22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-26-13-15-27(16-14-26)23-20-4-1-2-5-21(20)31-24-23/h1-6,17-19,25H,7-16H2/t18-,19-
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0.0620n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263393
PNG
(US9550741, II-3)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccco1
Show InChI InChI=1S/C23H30N4O3S2/c28-32(29,22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-26-13-15-27(16-14-26)23-20-4-1-2-5-21(20)31-24-23/h1-6,17-19,25H,7-16H2/t18-,19-
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0.0620n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50207113
PNG
(CHEMBL3896937 | US9550741, IV-3)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)Nc1cccnc1
Show InChI InChI=1S/C25H32N6OS/c32-25(28-21-4-3-12-26-18-21)27-20-9-7-19(8-10-20)11-13-30-14-16-31(17-15-30)24-22-5-1-2-6-23(22)33-29-24/h1-6,12,18-20H,7-11,13-17H2,(H2,27,28,32)/t19-,20-
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0.0680n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50207113
PNG
(CHEMBL3896937 | US9550741, IV-3)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)Nc1cccnc1
Show InChI InChI=1S/C25H32N6OS/c32-25(28-21-4-3-12-26-18-21)27-20-9-7-19(8-10-20)11-13-30-14-16-31(17-15-30)24-22-5-1-2-6-23(22)33-29-24/h1-6,12,18-20H,7-11,13-17H2,(H2,27,28,32)/t19-,20-
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0.0680n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CCC45C(Oc1c24)c1[nH]c2ccccc2c1CC35O
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
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PubMed
0.0700n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
[3H]-Cl-DPDPE competition binding assay using human cloned opioid receptor delta 1


J Med Chem 47: 281-4 (2004)


Article DOI: 10.1021/jm030419a
BindingDB Entry DOI: 10.7270/Q20K2990
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263388
PNG
(US9550741, I-22)
Show SMILES O=C(N[C@@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C28H33N5OS/c34-28(25-19-21-5-1-3-7-24(21)30-25)29-22-11-9-20(10-12-22)13-14-32-15-17-33(18-16-32)27-23-6-2-4-8-26(23)35-31-27/h1-8,19-20,22,30H,9-18H2,(H,29,34)/t20-,22+
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0.0710n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263388
PNG
(US9550741, I-22)
Show SMILES O=C(N[C@@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C28H33N5OS/c34-28(25-19-21-5-1-3-7-24(21)30-25)29-22-11-9-20(10-12-22)13-14-32-15-17-33(18-16-32)27-23-6-2-4-8-26(23)35-31-27/h1-8,19-20,22,30H,9-18H2,(H,29,34)/t20-,22+
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0.0710n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50090002
PNG
(CHEMBL411003 | Dynorphin A (1-11)-NH2H-Tyr-Gly-Gly...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C63H104N22O12/c1-5-37(4)51(59(96)82-45(20-13-29-75-63(71)72)60(97)85-30-14-21-48(85)58(95)79-42(52(66)89)17-9-10-26-64)84-55(92)44(19-12-28-74-62(69)70)80-54(91)43(18-11-27-73-61(67)68)81-56(93)46(31-36(2)3)83-57(94)47(33-38-15-7-6-8-16-38)78-50(88)35-76-49(87)34-77-53(90)41(65)32-39-22-24-40(86)25-23-39/h6-8,15-16,22-25,36-37,41-48,51,86H,5,9-14,17-21,26-35,64-65H2,1-4H3,(H2,66,89)(H,76,87)(H,77,90)(H,78,88)(H,79,95)(H,80,91)(H,81,93)(H,82,96)(H,83,94)(H,84,92)(H4,67,68,73)(H4,69,70,74)(H4,71,72,75)/t37-,41-,42-,43-,44-,45-,46-,47-,48+,51-/m0/s1
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0.0740n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity towards cloned human Opioid receptor kappa 1 in CHO cell membranes.


J Med Chem 43: 2698-702 (2000)


Article DOI: 10.1021/jm990442p
BindingDB Entry DOI: 10.7270/Q25D8SJ1
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263371
PNG
(US9550741, I-5)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cc2ccccc2o1
Show InChI InChI=1S/C28H32N4O2S/c33-28(25-19-21-5-1-3-7-24(21)34-25)29-22-11-9-20(10-12-22)13-14-31-15-17-32(18-16-31)27-23-6-2-4-8-26(23)35-30-27/h1-8,19-20,22H,9-18H2,(H,29,33)/t20-,22-
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0.0780n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263371
PNG
(US9550741, I-5)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cc2ccccc2o1
Show InChI InChI=1S/C28H32N4O2S/c33-28(25-19-21-5-1-3-7-24(21)34-25)29-22-11-9-20(10-12-22)13-14-31-15-17-32(18-16-31)27-23-6-2-4-8-26(23)35-30-27/h1-8,19-20,22H,9-18H2,(H,29,33)/t20-,22-
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0.0780n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263395
PNG
(US9550741, II-5)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cc2ccccc2o1
Show InChI InChI=1S/C27H32N4O3S2/c32-36(33,26-19-21-5-1-3-7-24(21)34-26)29-22-11-9-20(10-12-22)13-14-30-15-17-31(18-16-30)27-23-6-2-4-8-25(23)35-28-27/h1-8,19-20,22,29H,9-18H2/t20-,22-
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0.0850n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263395
PNG
(US9550741, II-5)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cc2ccccc2o1
Show InChI InChI=1S/C27H32N4O3S2/c32-36(33,26-19-21-5-1-3-7-24(21)34-26)29-22-11-9-20(10-12-22)13-14-30-15-17-31(18-16-30)27-23-6-2-4-8-25(23)35-28-27/h1-8,19-20,22,29H,9-18H2/t20-,22-
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0.0850n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263432
PNG
(US9550741, III-14)
Show SMILES COC(=O)N[C@@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1S/C21H30N4O2S/c1-27-21(26)22-17-8-6-16(7-9-17)10-11-24-12-14-25(15-13-24)20-18-4-2-3-5-19(18)28-23-20/h2-5,16-17H,6-15H2,1H3,(H,22,26)/t16-,17+
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0.0870n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263432
PNG
(US9550741, III-14)
Show SMILES COC(=O)N[C@@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1S/C21H30N4O2S/c1-27-21(26)22-17-8-6-16(7-9-17)10-11-24-12-14-25(15-13-24)20-18-4-2-3-5-19(18)28-23-20/h2-5,16-17H,6-15H2,1H3,(H,22,26)/t16-,17+
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0.0870n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Rattus norvegicus)
BDBM50165931
PNG
(CHEMBL415165 | NDP-SYSMEHFRWGKPVG)
Show SMILES CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C90H127N25O26S/c1-47(2)74(87(139)100-43-73(125)126)113-86(138)68-21-13-31-114(68)88(140)59(18-9-10-29-91)102-70(120)42-99-76(128)62(36-50-40-98-55-17-8-7-16-53(50)55)108-77(129)56(19-11-30-97-90(94)95)103-80(132)60(34-48-14-5-4-6-15-48)106-82(134)63(37-51-41-96-46-101-51)109-78(130)57(26-27-71(121)122)104-79(131)58(28-33-142-3)105-83(135)65(44-116)111-81(133)61(35-49-22-24-52(118)25-23-49)107-84(136)66(45-117)112-85(137)67-20-12-32-115(67)89(141)64(39-72(123)124)110-75(127)54(92)38-69(93)119/h4-8,14-17,22-25,40-41,46-47,54,56-68,74,98,116-118H,9-13,18-21,26-39,42-45,91-92H2,1-3H3,(H2,93,119)(H,96,101)(H,99,128)(H,100,139)(H,102,120)(H,103,132)(H,104,131)(H,105,135)(H,106,134)(H,107,136)(H,108,129)(H,109,130)(H,110,127)(H,111,133)(H,112,137)(H,113,138)(H,121,122)(H,123,124)(H,125,126)(H4,94,95,97)/t54-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,74-/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for rat melanocortin-4 receptor


J Med Chem 48: 3095-8 (2005)


Article DOI: 10.1021/jm0501432
BindingDB Entry DOI: 10.7270/Q2251HQZ
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50165935
PNG
(Ac-YRMEHdFRWGSPPKD-NH2 | CHEMBL414718)
Show SMILES CSCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(N)=O
Show InChI InChI=1S/C84H119N25O21S/c1-46(111)97-60(37-48-23-25-51(112)26-24-48)77(125)99-55(19-10-31-92-83(87)88)72(120)102-58(29-35-131-2)76(124)101-57(27-28-68(114)115)75(123)107-63(39-50-42-91-45-96-50)79(127)105-61(36-47-14-4-3-5-15-47)78(126)100-56(20-11-32-93-84(89)90)74(122)106-62(38-49-41-94-53-17-7-6-16-52(49)53)71(119)95-43-67(113)98-64(44-110)81(129)109-34-13-22-66(109)82(130)108-33-12-21-65(108)80(128)103-54(18-8-9-30-85)73(121)104-59(70(86)118)40-69(116)117/h3-7,14-17,23-26,41-42,45,54-66,94,110,112H,8-13,18-22,27-40,43-44,85H2,1-2H3,(H2,86,118)(H,91,96)(H,95,119)(H,97,111)(H,98,113)(H,99,125)(H,100,126)(H,101,124)(H,102,120)(H,103,128)(H,104,121)(H,105,127)(H,106,122)(H,107,123)(H,114,115)(H,116,117)(H4,87,88,92)(H4,89,90,93)/t54-,55-,56-,57-,58-,59-,60-,61+,62-,63-,64-,65-,66-/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-1 receptor expressed in HEK293 cells


J Med Chem 48: 3095-8 (2005)


Article DOI: 10.1021/jm0501432
BindingDB Entry DOI: 10.7270/Q2251HQZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50343274
PNG
(7-(4-(4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperaz...)
Show SMILES O=C1CCc2ccc(OCCCCN3CCN(CC3)c3cccc4CCCCc34)nc2N1
Show InChI InChI=1S/C26H34N4O2/c31-24-12-10-21-11-13-25(28-26(21)27-24)32-19-4-3-14-29-15-17-30(18-16-29)23-9-5-7-20-6-1-2-8-22(20)23/h5,7,9,11,13H,1-4,6,8,10,12,14-19H2,(H,27,28,31)
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0.0900n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT2A receptor


Bioorg Med Chem Lett 21: 2621-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.059
BindingDB Entry DOI: 10.7270/Q29K4BJ3
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263449
PNG
(US9550741, RGH-188)
Show SMILES CN(C)C(=O)NC1CCC(CCN2CCN(CC2)c2cccc(Cl)c2Cl)CC1
Show InChI InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)
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0.0900n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263412
PNG
(US9550741, II-17)
Show SMILES O=S(=O)(N[C@@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccc[nH]1
Show InChI InChI=1S/C23H31N5O2S2/c29-32(30,22-6-3-12-24-22)26-19-9-7-18(8-10-19)11-13-27-14-16-28(17-15-27)23-20-4-1-2-5-21(20)31-25-23/h1-6,12,18-19,24,26H,7-11,13-17H2/t18-,19+
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0.0930n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263421
PNG
(US9550741, III-3)
Show SMILES CC(C)COC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1S/C24H36N4O2S/c1-18(2)17-30-24(29)25-20-9-7-19(8-10-20)11-12-27-13-15-28(16-14-27)23-21-5-3-4-6-22(21)31-26-23/h3-6,18-20H,7-17H2,1-2H3,(H,25,29)/t19-,20-
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0.0930n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263412
PNG
(US9550741, II-17)
Show SMILES O=S(=O)(N[C@@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccc[nH]1
Show InChI InChI=1S/C23H31N5O2S2/c29-32(30,22-6-3-12-24-22)26-19-9-7-18(8-10-19)11-13-27-14-16-28(17-15-27)23-20-4-1-2-5-21(20)31-25-23/h1-6,12,18-19,24,26H,7-11,13-17H2/t18-,19+
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0.0930n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263421
PNG
(US9550741, III-3)
Show SMILES CC(C)COC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1S/C24H36N4O2S/c1-18(2)17-30-24(29)25-20-9-7-19(8-10-20)11-12-27-13-15-28(16-14-27)23-21-5-3-4-6-22(21)31-26-23/h3-6,18-20H,7-17H2,1-2H3,(H,25,29)/t19-,20-
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0.0930n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50165931
PNG
(CHEMBL415165 | NDP-SYSMEHFRWGKPVG)
Show SMILES CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C90H127N25O26S/c1-47(2)74(87(139)100-43-73(125)126)113-86(138)68-21-13-31-114(68)88(140)59(18-9-10-29-91)102-70(120)42-99-76(128)62(36-50-40-98-55-17-8-7-16-53(50)55)108-77(129)56(19-11-30-97-90(94)95)103-80(132)60(34-48-14-5-4-6-15-48)106-82(134)63(37-51-41-96-46-101-51)109-78(130)57(26-27-71(121)122)104-79(131)58(28-33-142-3)105-83(135)65(44-116)111-81(133)61(35-49-22-24-52(118)25-23-49)107-84(136)66(45-117)112-85(137)67-20-12-32-115(67)89(141)64(39-72(123)124)110-75(127)54(92)38-69(93)119/h4-8,14-17,22-25,40-41,46-47,54,56-68,74,98,116-118H,9-13,18-21,26-39,42-45,91-92H2,1-3H3,(H2,93,119)(H,96,101)(H,99,128)(H,100,139)(H,102,120)(H,103,132)(H,104,131)(H,105,135)(H,106,134)(H,107,136)(H,108,129)(H,109,130)(H,110,127)(H,111,133)(H,112,137)(H,113,138)(H,121,122)(H,123,124)(H,125,126)(H4,94,95,97)/t54-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,74-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-1 receptor expressed in HEK293 cells


J Med Chem 48: 3095-8 (2005)


Article DOI: 10.1021/jm0501432
BindingDB Entry DOI: 10.7270/Q2251HQZ
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263419
PNG
(US9550741, III-1)
Show SMILES COC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1S/C21H30N4O2S/c1-27-21(26)22-17-8-6-16(7-9-17)10-11-24-12-14-25(15-13-24)20-18-4-2-3-5-19(18)28-23-20/h2-5,16-17H,6-15H2,1H3,(H,22,26)/t16-,17-
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0.100n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263383
PNG
(US9550741, I-17)
Show SMILES O=C(Cc1cccs1)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1S/C25H32N4OS2/c30-24(18-21-4-3-17-31-21)26-20-9-7-19(8-10-20)11-12-28-13-15-29(16-14-28)25-22-5-1-2-6-23(22)32-27-25/h1-6,17,19-20H,7-16,18H2,(H,26,30)/t19-,20-
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0.100n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263419
PNG
(US9550741, III-1)
Show SMILES COC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1S/C21H30N4O2S/c1-27-21(26)22-17-8-6-16(7-9-17)10-11-24-12-14-25(15-13-24)20-18-4-2-3-5-19(18)28-23-20/h2-5,16-17H,6-15H2,1H3,(H,22,26)/t16-,17-
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0.100n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM263383
PNG
(US9550741, I-17)
Show SMILES O=C(Cc1cccs1)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1S/C25H32N4OS2/c30-24(18-21-4-3-17-31-21)26-20-9-7-19(8-10-20)11-12-28-13-15-29(16-14-28)25-22-5-1-2-6-23(22)32-27-25/h1-6,17,19-20H,7-16,18H2,(H,26,30)/t19-,20-
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0.100n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50165935
PNG
(Ac-YRMEHdFRWGSPPKD-NH2 | CHEMBL414718)
Show SMILES CSCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(N)=O
Show InChI InChI=1S/C84H119N25O21S/c1-46(111)97-60(37-48-23-25-51(112)26-24-48)77(125)99-55(19-10-31-92-83(87)88)72(120)102-58(29-35-131-2)76(124)101-57(27-28-68(114)115)75(123)107-63(39-50-42-91-45-96-50)79(127)105-61(36-47-14-4-3-5-15-47)78(126)100-56(20-11-32-93-84(89)90)74(122)106-62(38-49-41-94-53-17-7-6-16-52(49)53)71(119)95-43-67(113)98-64(44-110)81(129)109-34-13-22-66(109)82(130)108-33-12-21-65(108)80(128)103-54(18-8-9-30-85)73(121)104-59(70(86)118)40-69(116)117/h3-7,14-17,23-26,41-42,45,54-66,94,110,112H,8-13,18-22,27-40,43-44,85H2,1-2H3,(H2,86,118)(H,91,96)(H,95,119)(H,97,111)(H,98,113)(H,99,125)(H,100,126)(H,101,124)(H,102,120)(H,103,128)(H,104,121)(H,105,127)(H,106,122)(H,107,123)(H,114,115)(H,116,117)(H4,87,88,92)(H4,89,90,93)/t54-,55-,56-,57-,58-,59-,60-,61+,62-,63-,64-,65-,66-/m0/s1
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0.110n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-NDP-alpha-MSH binding to melanocortin-3 receptor expressed in HEK293 cells


J Med Chem 48: 3095-8 (2005)


Article DOI: 10.1021/jm0501432
BindingDB Entry DOI: 10.7270/Q2251HQZ
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50029085
PNG
(CHEBI:83405 | CHEMBL525191 | GDC-0879)
Show SMILES OCCn1cc(c(n1)-c1ccncc1)-c1ccc2\C(CCc2c1)=N\O
Show InChI InChI=1S/C19H18N4O2/c24-10-9-23-12-17(19(21-23)13-5-7-20-8-6-13)15-1-3-16-14(11-15)2-4-18(16)22-25/h1,3,5-8,11-12,24-25H,2,4,9-10H2/b22-18+
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0.130n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of BRAF V600E mutant (unknown origin)


Bioorg Med Chem 22: 6201-8 (2014)


Article DOI: 10.1016/j.bmc.2014.08.029
BindingDB Entry DOI: 10.7270/Q2RB7658
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50207091
PNG
(CHEMBL3953773 | US9550741, IV-6)
Show SMILES CN(C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccccc1
Show InChI InChI=1S/C27H35N5OS/c1-30(23-7-3-2-4-8-23)27(33)28-22-13-11-21(12-14-22)15-16-31-17-19-32(20-18-31)26-24-9-5-6-10-25(24)34-29-26/h2-10,21-22H,11-20H2,1H3,(H,28,33)/t21-,22-
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0.130n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50207091
PNG
(CHEMBL3953773 | US9550741, IV-6)
Show SMILES CN(C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccccc1
Show InChI InChI=1S/C27H35N5OS/c1-30(23-7-3-2-4-8-23)27(33)28-22-13-11-21(12-14-22)15-16-31-17-19-32(20-18-31)26-24-9-5-6-10-25(24)34-29-26/h2-10,21-22H,11-20H2,1H3,(H,28,33)/t21-,22-
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0.130n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50343260
PNG
(7-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butoxy)...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4n3)CC2)c1Cl
Show InChI InChI=1S/C22H26Cl2N4O2/c23-17-4-3-5-18(21(17)24)28-13-11-27(12-14-28)10-1-2-15-30-20-9-7-16-6-8-19(29)25-22(16)26-20/h3-5,7,9H,1-2,6,8,10-15H2,(H,25,26,29)
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0.130n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT2A receptor


Bioorg Med Chem Lett 21: 2621-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.059
BindingDB Entry DOI: 10.7270/Q29K4BJ3
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50207145
PNG
(CHEMBL3946995 | US9550741, I-1)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccco1
Show InChI InChI=1S/C24H30N4O2S/c29-24(21-5-3-17-30-21)25-19-9-7-18(8-10-19)11-12-27-13-15-28(16-14-27)23-20-4-1-2-6-22(20)31-26-23/h1-6,17-19H,7-16H2,(H,25,29)/t18-,19-
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0.130n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50207145
PNG
(CHEMBL3946995 | US9550741, I-1)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccco1
Show InChI InChI=1S/C24H30N4O2S/c29-24(21-5-3-17-30-21)25-19-9-7-18(8-10-19)11-12-27-13-15-28(16-14-27)23-20-4-1-2-6-22(20)31-26-23/h1-6,17-19H,7-16H2,(H,25,29)/t18-,19-
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0.130n/an/an/an/an/an/an/an/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
The experiment is carried out by the method according to Journal of Pharmacology and Experimental Therapeutics 2010, 333(1): 328. With [3H]methyl-spi...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50343277
PNG
(7-(4-(4-(naphthalen-1-yl)piperazin-1-yl)butoxy)-3,...)
Show SMILES O=C1CCc2ccc(OCCCCN3CCN(CC3)c3cccc4ccccc34)nc2N1
Show InChI InChI=1S/C26H30N4O2/c31-24-12-10-21-11-13-25(28-26(21)27-24)32-19-4-3-14-29-15-17-30(18-16-29)23-9-5-7-20-6-1-2-8-22(20)23/h1-2,5-9,11,13H,3-4,10,12,14-19H2,(H,27,28,31)
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0.140n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT2A receptor


Bioorg Med Chem Lett 21: 2621-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.059
BindingDB Entry DOI: 10.7270/Q29K4BJ3
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50165929
PNG
(Ac-YR[CEH(pCl-dF)RWC]-NH2 | CHEMBL415661)
Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](CCC(O)=O)NC1=O)C(N)=O
Show InChI InChI=1S/C60H78ClN19O13S2/c1-31(81)72-43(22-33-12-16-37(82)17-13-33)54(89)73-41(9-5-21-69-60(65)66)52(87)80-48-29-95-94-28-47(50(62)85)79-56(91)45(24-34-26-70-39-7-3-2-6-38(34)39)77-51(86)40(8-4-20-68-59(63)64)74-55(90)44(23-32-10-14-35(61)15-11-32)76-57(92)46(25-36-27-67-30-71-36)78-53(88)42(75-58(48)93)18-19-49(83)84/h2-3,6-7,10-17,26-27,30,40-48,70,82H,4-5,8-9,18-25,28-29H2,1H3,(H2,62,85)(H,67,71)(H,72,81)(H,73,89)(H,74,90)(H,75,93)(H,76,92)(H,77,86)(H,78,88)(H,79,91)(H,80,87)(H,83,84)(H4,63,64,68)(H4,65,66,69)/t40-,41-,42+,43-,44-,45+,46-,47+,48+/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-NDP-alpha-MSH binding to melanocortin-4 receptor expressed in HEK293 cells


J Med Chem 48: 3095-8 (2005)


Article DOI: 10.1021/jm0501432
BindingDB Entry DOI: 10.7270/Q2251HQZ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50090003
PNG
(CHEMBL405190 | Tyr-Gly-[D-Ala]-Phe-Leu-Arg-Arg-Ile...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C64H106N22O12/c1-6-37(4)51(60(97)82-46(21-14-30-76-64(72)73)61(98)86-31-15-22-49(86)59(96)79-43(52(67)89)18-10-11-27-65)85-56(93)45(20-13-29-75-63(70)71)80-55(92)44(19-12-28-74-62(68)69)81-57(94)47(32-36(2)3)84-58(95)48(34-39-16-8-7-9-17-39)83-53(90)38(5)78-50(88)35-77-54(91)42(66)33-40-23-25-41(87)26-24-40/h7-9,16-17,23-26,36-38,42-49,51,87H,6,10-15,18-22,27-35,65-66H2,1-5H3,(H2,67,89)(H,77,91)(H,78,88)(H,79,96)(H,80,92)(H,81,94)(H,82,97)(H,83,90)(H,84,95)(H,85,93)(H4,68,69,74)(H4,70,71,75)(H4,72,73,76)/t37-,38+,42-,43-,44-,45-,46-,47-,48-,49+,51-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Human Opioid receptor kappa 1 mediated stimulation of [35S]- GTPgammaS binding in CHO cells (Agonist potency).


J Med Chem 43: 2698-702 (2000)


Article DOI: 10.1021/jm990442p
BindingDB Entry DOI: 10.7270/Q25D8SJ1
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50207094
PNG
(CHEMBL3976282 | US9550741, I-2)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1
Show InChI InChI=1S/C24H30N4OS2/c29-24(22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-27-13-15-28(16-14-27)23-20-4-1-2-5-21(20)31-26-23/h1-6,17-19H,7-16H2,(H,25,29)/t18-,19-
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Article
US Patent
0.150n/an/an/an/an/an/a7.7n/a



Shanghai Institute of Pharmaceutical Industry

US Patent


Assay Description
1. Experimental Materials(1) 5-HT2A Cell Transfection:This experiment utilizes the plasmid vector containing the gene of the 5-HT2A receptor protein ...


US Patent US9550741 (2017)


Article DOI: 10.1021/jm049355+
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Ligand-Target Pair
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