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Compile Data Set for Download or QSAR

Found 35 hits with Last Name = 'reichman' and Initial = 'm'   
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))
BDBM36717
PNG
(1,25(OH)2D3)
Show SMILES CC(CCCC(C)(C)O)C1CCC2CC(CCC12C)\C=C\C=C1\C[C@@H](C)C[C@H](C)C1=C |r|
Show InChI InChI=1S/C30H50O/c1-21-18-23(3)24(4)26(19-21)12-8-11-25-15-17-30(7)27(20-25)13-14-28(30)22(2)10-9-16-29(5,6)31/h8,11-12,21-23,25,27-28,31H,4,9-10,13-20H2,1-3,5-7H3/b11-8+,26-12-/t21-,22?,23-,25?,27?,28?,30?/m0/s1
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MMDB

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PubMed
0.5 -49.3n/an/an/an/an/a7.54



Ligand Pharmaceuticals, Inc



Assay Description
VDR in vitro ligand-binding assay using human VDR constructed into a yeast expression plasmid.


Chem Biol 6: 265-75 (1999)


Article DOI: 10.1016/S1074-5521(99)80072-6
BindingDB Entry DOI: 10.7270/Q2NC5ZJZ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50001092
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C33H45N5O7S2/c1-18-13-21(39)14-19(2)22(18)16-23(34)28(41)37-26-30(43)35-17-25(40)36-24(15-20-11-9-8-10-12-20)29(42)38-27(31(44)45-7)33(5,6)47-46-32(26,3)4/h8-14,23-24,26-27,39H,15-17,34H2,1-7H3,(H,35,43)(H,36,40)(H,37,41)(H,38,42)/t23-,24+,26+,27+/m0/s1
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0.900n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay


J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50001092
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C33H45N5O7S2/c1-18-13-21(39)14-19(2)22(18)16-23(34)28(41)37-26-30(43)35-17-25(40)36-24(15-20-11-9-8-10-12-20)29(42)38-27(31(44)45-7)33(5,6)47-46-32(26,3)4/h8-14,23-24,26-27,39H,15-17,34H2,1-7H3,(H,35,43)(H,36,40)(H,37,41)(H,38,42)/t23-,24+,26+,27+/m0/s1
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0.900n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay


J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50000335
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(O)=O)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C32H43N5O7S2/c1-17-12-20(38)13-18(2)21(17)15-22(33)27(40)36-25-29(42)34-16-24(39)35-23(14-19-10-8-7-9-11-19)28(41)37-26(30(43)44)32(5,6)46-45-31(25,3)4/h7-13,22-23,25-26,38H,14-16,33H2,1-6H3,(H,34,42)(H,35,39)(H,36,40)(H,37,41)(H,43,44)/t22-,23+,25+,26+/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In Vitro evaluation for the binding affinity in homogenates of rat brain at Opioid receptor delta 1 by displacing [3H]- DSLET


J Med Chem 35: 684-7 (1992)


BindingDB Entry DOI: 10.7270/Q2FB53JD
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50001090
PNG
(13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7...)
Show SMILES COC(=O)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C31H41N5O7S2/c1-30(2)24(35-26(39)21(32)15-19-11-13-20(37)14-12-19)28(41)33-17-23(38)34-22(16-18-9-7-6-8-10-18)27(40)36-25(29(42)43-5)31(3,4)45-44-30/h6-14,21-22,24-25,37H,15-17,32H2,1-5H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)/t21-,22+,24+,25+/m0/s1
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2.5n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay


J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50001088
PNG
((DPDPE)13-[2-Amino-3-(4-hydroxy-phenyl)-propionyla...)
Show SMILES CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C(O)=O
Show InChI InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21+,23+,24+/m0/s1
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7n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay


J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50001090
PNG
(13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7...)
Show SMILES COC(=O)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C31H41N5O7S2/c1-30(2)24(35-26(39)21(32)15-19-11-13-20(37)14-12-19)28(41)33-17-23(38)34-22(16-18-9-7-6-8-10-18)27(40)36-25(29(42)43-5)31(3,4)45-44-30/h6-14,21-22,24-25,37H,15-17,32H2,1-5H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)/t21-,22+,24+,25+/m0/s1
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9.5n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay


J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50001093
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)CCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C34H48N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-10,12-13,16-17,23,26-28,39H,11,14-15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/t23?,26-,27+,28+/m0/s1
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11n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay


J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50001093
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)CCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C34H48N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-10,12-13,16-17,23,26-28,39H,11,14-15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/t23?,26-,27+,28+/m0/s1
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11n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay


J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50001683
PNG
(13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21+,23-,24-/m0/s1
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18n/an/an/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In Vitro evaluation for the binding affinity in homogenates of rat brain at Opioid receptor delta 1 by displacing [3H]- DSLET


J Med Chem 35: 684-7 (1992)


BindingDB Entry DOI: 10.7270/Q2FB53JD
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50001093
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)CCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C34H48N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-10,12-13,16-17,23,26-28,39H,11,14-15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/t23?,26-,27+,28+/m0/s1
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21n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay


J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50001093
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)CCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C34H48N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-10,12-13,16-17,23,26-28,39H,11,14-15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/t23?,26-,27+,28+/m0/s1
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21n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay


J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50001089
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)\C=C/CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C |c:17|
Show InChI InChI=1S/C34H46N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-14,16-17,23,26-28,39H,15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/b14-11-/t23?,26-,27+,28+/m0/s1
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32n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Dissociation rate constant of compound for mutant T46S Escherichia coli dihydrofolate reductase


J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50001089
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)\C=C/CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C |c:17|
Show InChI InChI=1S/C34H46N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-14,16-17,23,26-28,39H,15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/b14-11-/t23?,26-,27+,28+/m0/s1
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32n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay


J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50001089
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)\C=C/CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C |c:17|
Show InChI InChI=1S/C34H46N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-14,16-17,23,26-28,39H,15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/b14-11-/t23?,26-,27+,28+/m0/s1
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45n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay


J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50001089
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)\C=C/CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C |c:17|
Show InChI InChI=1S/C34H46N4O6S2/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4/h8-14,16-17,23,26-28,39H,15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40)/b14-11-/t23?,26-,27+,28+/m0/s1
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45n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay


J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50000335
PNG
(13-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(O)=O)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C32H43N5O7S2/c1-17-12-20(38)13-18(2)21(17)15-22(33)27(40)36-25-29(42)34-16-24(39)35-23(14-19-10-8-7-9-11-19)28(41)37-26(30(43)44)32(5,6)46-45-31(25,3)4/h7-13,22-23,25-26,38H,14-16,33H2,1-6H3,(H,34,42)(H,35,39)(H,36,40)(H,37,41)(H,43,44)/t22-,23+,25+,26+/m0/s1
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58n/an/an/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In Vitro evaluation for the binding affinity in homogenates of rat brain at opioid receptor mu by displacing [3H]- DAMGO


J Med Chem 35: 684-7 (1992)


BindingDB Entry DOI: 10.7270/Q2FB53JD
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50001091
PNG
(10-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)OCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C33H46N4O7S2/c1-19-15-22(38)16-20(2)23(19)18-24(34)28(39)36-26-30(41)35-13-14-44-25(17-21-11-9-8-10-12-21)29(40)37-27(31(42)43-7)33(5,6)46-45-32(26,3)4/h8-12,15-16,24-27,38H,13-14,17-18,34H2,1-7H3,(H,35,41)(H,36,39)(H,37,40)/t24-,25?,26+,27+/m0/s1
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91n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Dissociation rate constant of compound for mutant T46A Escherichia coli dihydrofolate reductase


J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Rattus norvegicus (rat))
BDBM50001091
PNG
(10-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)OCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C33H46N4O7S2/c1-19-15-22(38)16-20(2)23(19)18-24(34)28(39)36-26-30(41)35-13-14-44-25(17-21-11-9-8-10-12-21)29(40)37-27(31(42)43-7)33(5,6)46-45-32(26,3)4/h8-12,15-16,24-27,38H,13-14,17-18,34H2,1-7H3,(H,35,41)(H,36,39)(H,37,40)/t24-,25?,26+,27+/m0/s1
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91n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay


J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM36722
PNG
(LG190178)
Show SMILES CCC(CC)(c1ccc(OCC(O)CO)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C28H40O5/c1-8-28(9-2,21-10-12-24(19(3)14-21)32-17-23(30)16-29)22-11-13-25(20(4)15-22)33-18-26(31)27(5,6)7/h10-15,23,29-30H,8-9,16-18H2,1-7H3
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150 -36.2n/an/an/an/an/a7.54



Ligand Pharmaceuticals, Inc



Assay Description
VDR in vitro ligand-binding assay using human VDR constructed into a yeast expression plasmid.


Chem Biol 6: 265-75 (1999)


Article DOI: 10.1016/S1074-5521(99)80072-6
BindingDB Entry DOI: 10.7270/Q2NC5ZJZ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50001091
PNG
(10-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)OCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C33H46N4O7S2/c1-19-15-22(38)16-20(2)23(19)18-24(34)28(39)36-26-30(41)35-13-14-44-25(17-21-11-9-8-10-12-21)29(40)37-27(31(42)43-7)33(5,6)46-45-32(26,3)4/h8-12,15-16,24-27,38H,13-14,17-18,34H2,1-7H3,(H,35,41)(H,36,39)(H,37,40)/t24-,25?,26+,27+/m0/s1
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150n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay


J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50001091
PNG
(10-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-prop...)
Show SMILES COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)OCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C
Show InChI InChI=1S/C33H46N4O7S2/c1-19-15-22(38)16-20(2)23(19)18-24(34)28(39)36-26-30(41)35-13-14-44-25(17-21-11-9-8-10-12-21)29(40)37-27(31(42)43-7)33(5,6)46-45-32(26,3)4/h8-12,15-16,24-27,38H,13-14,17-18,34H2,1-7H3,(H,35,41)(H,36,39)(H,37,40)/t24-,25?,26+,27+/m0/s1
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150n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay


J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50001088
PNG
((DPDPE)13-[2-Amino-3-(4-hydroxy-phenyl)-propionyla...)
Show SMILES CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C(O)=O
Show InChI InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21+,23+,24+/m0/s1
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700n/an/an/an/an/an/an/an/a



G.D. Searle and Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay


J Med Chem 35: 2928-38 (1992)


BindingDB Entry DOI: 10.7270/Q2ST7QF6
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM36721
PNG
(LG190176)
Show SMILES CCC(CC)(c1ccc(OCC2CO2)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C28H38O4/c1-8-28(9-2,21-10-12-24(19(3)14-21)31-17-23-16-30-23)22-11-13-25(20(4)15-22)32-18-26(29)27(5,6)7/h10-15,23H,8-9,16-18H2,1-7H3
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>1.00E+3>-31.8n/an/an/an/an/a7.54



Ligand Pharmaceuticals, Inc



Assay Description
VDR in vitro ligand-binding assay using human VDR constructed into a yeast expression plasmid.


Chem Biol 6: 265-75 (1999)


Article DOI: 10.1016/S1074-5521(99)80072-6
BindingDB Entry DOI: 10.7270/Q2NC5ZJZ
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM36719
PNG
(LG190119)
Show SMILES Cc1cc(ccc1OCC(=O)C(C)(C)C)C1(CCCCC1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C32H44O4/c1-22-18-24(12-14-26(22)35-20-28(33)30(3,4)5)32(16-10-9-11-17-32)25-13-15-27(23(2)19-25)36-21-29(34)31(6,7)8/h12-15,18-19H,9-11,16-17,20-21H2,1-8H3
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>1.00E+3>-31.8n/an/an/an/an/a7.54



Ligand Pharmaceuticals, Inc



Assay Description
VDR in vitro ligand-binding assay using human VDR constructed into a yeast expression plasmid.


Chem Biol 6: 265-75 (1999)


Article DOI: 10.1016/S1074-5521(99)80072-6
BindingDB Entry DOI: 10.7270/Q2NC5ZJZ
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM36720
PNG
(LG190155)
Show SMILES CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C31H44O4/c1-11-31(12-2,23-13-15-25(21(3)17-23)34-19-27(32)29(5,6)7)24-14-16-26(22(4)18-24)35-20-28(33)30(8,9)10/h13-18H,11-12,19-20H2,1-10H3
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>1.00E+3>-31.8n/an/an/an/an/a7.54



Ligand Pharmaceuticals, Inc



Assay Description
VDR in vitro ligand-binding assay using human VDR constructed into a yeast expression plasmid.


Chem Biol 6: 265-75 (1999)


Article DOI: 10.1016/S1074-5521(99)80072-6
BindingDB Entry DOI: 10.7270/Q2NC5ZJZ
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM36718
PNG
(LG190090)
Show SMILES CC(C)(C)C(=O)COc1ccc(cc1Cl)C(C)(C)c1ccc(OCC(=O)C(C)(C)C)c(Cl)c1
Show InChI InChI=1S/C27H34Cl2O4/c1-25(2,3)23(30)15-32-21-11-9-17(13-19(21)28)27(7,8)18-10-12-22(20(29)14-18)33-16-24(31)26(4,5)6/h9-14H,15-16H2,1-8H3
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>1.00E+3>-31.8n/an/an/an/an/a7.54



Ligand Pharmaceuticals, Inc



Assay Description
VDR in vitro ligand-binding assay using human VDR constructed into a yeast expression plasmid.


Chem Biol 6: 265-75 (1999)


Article DOI: 10.1016/S1074-5521(99)80072-6
BindingDB Entry DOI: 10.7270/Q2NC5ZJZ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50001683
PNG
(13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21+,23-,24-/m0/s1
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2.02E+3n/an/an/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
In Vitro evaluation for the binding affinity in homogenates of rat brain at opioid receptor mu by displacing [3H]- DAMGO


J Med Chem 35: 684-7 (1992)


BindingDB Entry DOI: 10.7270/Q2FB53JD
More data for this
Ligand-Target Pair
Vitamin D-binding protein


(Rattus norvegicus)
BDBM36717
PNG
(1,25(OH)2D3)
Show SMILES CC(CCCC(C)(C)O)C1CCC2CC(CCC12C)\C=C\C=C1\C[C@@H](C)C[C@H](C)C1=C |r|
Show InChI InChI=1S/C30H50O/c1-21-18-23(3)24(4)26(19-21)12-8-11-25-15-17-30(7)27(20-25)13-14-28(30)22(2)10-9-16-29(5,6)31/h8,11-12,21-23,25,27-28,31H,4,9-10,13-20H2,1-3,5-7H3/b11-8+,26-12-/t21-,22?,23-,25?,27?,28?,30?/m0/s1
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n/an/a 40n/an/an/an/a7.44



Ligand Pharmaceuticals, Inc



Assay Description
DBP competition binding assay were done using human serum (Scantibodies) or rat serum (Gibco-BRL).


Chem Biol 6: 265-75 (1999)


Article DOI: 10.1016/S1074-5521(99)80072-6
BindingDB Entry DOI: 10.7270/Q2NC5ZJZ
More data for this
Ligand-Target Pair
Vitamin D-binding protein


(Homo sapiens (Human))
BDBM36717
PNG
(1,25(OH)2D3)
Show SMILES CC(CCCC(C)(C)O)C1CCC2CC(CCC12C)\C=C\C=C1\C[C@@H](C)C[C@H](C)C1=C |r|
Show InChI InChI=1S/C30H50O/c1-21-18-23(3)24(4)26(19-21)12-8-11-25-15-17-30(7)27(20-25)13-14-28(30)22(2)10-9-16-29(5,6)31/h8,11-12,21-23,25,27-28,31H,4,9-10,13-20H2,1-3,5-7H3/b11-8+,26-12-/t21-,22?,23-,25?,27?,28?,30?/m0/s1
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n/an/a 200n/an/an/an/a7.44



Ligand Pharmaceuticals, Inc



Assay Description
DBP competition binding assay were done using human serum (Scantibodies) or rat serum (Gibco-BRL).


Chem Biol 6: 265-75 (1999)


Article DOI: 10.1016/S1074-5521(99)80072-6
BindingDB Entry DOI: 10.7270/Q2NC5ZJZ
More data for this
Ligand-Target Pair
Vitamin D-binding protein


(Homo sapiens (Human))
BDBM36719
PNG
(LG190119)
Show SMILES Cc1cc(ccc1OCC(=O)C(C)(C)C)C1(CCCCC1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C32H44O4/c1-22-18-24(12-14-26(22)35-20-28(33)30(3,4)5)32(16-10-9-11-17-32)25-13-15-27(23(2)19-25)36-21-29(34)31(6,7)8/h12-15,18-19H,9-11,16-17,20-21H2,1-8H3
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n/an/a>1.00E+3n/an/an/an/a7.44



Ligand Pharmaceuticals, Inc



Assay Description
DBP competition binding assay were done using human serum (Scantibodies) or rat serum (Gibco-BRL).


Chem Biol 6: 265-75 (1999)


Article DOI: 10.1016/S1074-5521(99)80072-6
BindingDB Entry DOI: 10.7270/Q2NC5ZJZ
More data for this
Ligand-Target Pair
Vitamin D-binding protein


(Homo sapiens (Human))
BDBM36720
PNG
(LG190155)
Show SMILES CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C31H44O4/c1-11-31(12-2,23-13-15-25(21(3)17-23)34-19-27(32)29(5,6)7)24-14-16-26(22(4)18-24)35-20-28(33)30(8,9)10/h13-18H,11-12,19-20H2,1-10H3
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n/an/a>1.00E+3n/an/an/an/a7.44



Ligand Pharmaceuticals, Inc



Assay Description
DBP competition binding assay were done using human serum (Scantibodies) or rat serum (Gibco-BRL).


Chem Biol 6: 265-75 (1999)


Article DOI: 10.1016/S1074-5521(99)80072-6
BindingDB Entry DOI: 10.7270/Q2NC5ZJZ
More data for this
Ligand-Target Pair
Vitamin D-binding protein


(Homo sapiens (Human))
BDBM36721
PNG
(LG190176)
Show SMILES CCC(CC)(c1ccc(OCC2CO2)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C28H38O4/c1-8-28(9-2,21-10-12-24(19(3)14-21)31-17-23-16-30-23)22-11-13-25(20(4)15-22)32-18-26(29)27(5,6)7/h10-15,23H,8-9,16-18H2,1-7H3
PDB
MMDB

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n/an/a>1.00E+3n/an/an/an/a7.44



Ligand Pharmaceuticals, Inc



Assay Description
DBP competition binding assay were done using human serum (Scantibodies) or rat serum (Gibco-BRL).


Chem Biol 6: 265-75 (1999)


Article DOI: 10.1016/S1074-5521(99)80072-6
BindingDB Entry DOI: 10.7270/Q2NC5ZJZ
More data for this
Ligand-Target Pair
Vitamin D-binding protein


(Homo sapiens (Human))
BDBM36722
PNG
(LG190178)
Show SMILES CCC(CC)(c1ccc(OCC(O)CO)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
Show InChI InChI=1S/C28H40O5/c1-8-28(9-2,21-10-12-24(19(3)14-21)32-17-23(30)16-29)22-11-13-25(20(4)15-22)33-18-26(31)27(5,6)7/h10-15,23,29-30H,8-9,16-18H2,1-7H3
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n/an/a>1.00E+3n/an/an/an/a7.44



Ligand Pharmaceuticals, Inc



Assay Description
DBP competition binding assay were done using human serum (Scantibodies) or rat serum (Gibco-BRL).


Chem Biol 6: 265-75 (1999)


Article DOI: 10.1016/S1074-5521(99)80072-6
BindingDB Entry DOI: 10.7270/Q2NC5ZJZ
More data for this
Ligand-Target Pair
Vitamin D-binding protein


(Homo sapiens (Human))
BDBM36718
PNG
(LG190090)
Show SMILES CC(C)(C)C(=O)COc1ccc(cc1Cl)C(C)(C)c1ccc(OCC(=O)C(C)(C)C)c(Cl)c1
Show InChI InChI=1S/C27H34Cl2O4/c1-25(2,3)23(30)15-32-21-11-9-17(13-19(21)28)27(7,8)18-10-12-22(20(29)14-18)33-16-24(31)26(4,5)6/h9-14H,15-16H2,1-8H3
PDB
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Article
PubMed
n/an/a>1.00E+3n/an/an/an/a7.44



Ligand Pharmaceuticals, Inc



Assay Description
DBP competition binding assay were done using human serum (Scantibodies) or rat serum (Gibco-BRL).


Chem Biol 6: 265-75 (1999)


Article DOI: 10.1016/S1074-5521(99)80072-6
BindingDB Entry DOI: 10.7270/Q2NC5ZJZ
More data for this
Ligand-Target Pair