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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 5926   
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
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM100865
PNG
(US8507477, 5)
Show SMILES CC(C)N1C(=O)N(Cc2cnc3cc4C[C@]5(Cc4cc3c2)C(=O)Nc2ncccc52)C2(CCCc3ccccc23)C1=O |r|
Show InChI InChI=1S/C34H31N5O3/c1-20(2)39-31(41)34(11-5-8-22-7-3-4-9-26(22)34)38(32(39)42)19-21-13-23-14-24-16-33(17-25(24)15-28(23)36-18-21)27-10-6-12-35-29(27)37-30(33)40/h3-4,6-7,9-10,12-15,18,20H,5,8,11,16-17,19H2,1-2H3,(H,35,37,40)/t33-,34?/m0/s1
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0.0570n/an/an/an/an/an/an/an/a



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
Receptor binding assay.


US Patent US8507477 (2013)


BindingDB Entry DOI: 10.7270/Q20000Q1
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM100872
PNG
(US8507477, 13)
Show SMILES CN1C[C@](C)(N(Cc2cnc3cc4C[C@]5(Cc4cc3c2)C(=O)Nc2ncccc52)C(=O)C11CCCC1)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C35H33F2N5O2/c1-33(25-13-26(36)15-27(37)14-25)20-41(2)35(7-3-4-8-35)32(44)42(33)19-21-10-22-11-23-16-34(17-24(23)12-29(22)39-18-21)28-6-5-9-38-30(28)40-31(34)43/h5-6,9-15,18H,3-4,7-8,16-17,19-20H2,1-2H3,(H,38,40,43)/t33-,34-/m0/s1
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0.0620n/an/an/an/an/an/an/an/a



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
Receptor binding assay.


US Patent US8507477 (2013)


BindingDB Entry DOI: 10.7270/Q20000Q1
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM100867
PNG
(US8507477, 8)
Show SMILES Fc1cc(F)cc(c1)[C@@H]1CNC2(CCCC2)C(=O)N1Cc1cnc2cc3C[C@]4(Cc3cc2c1)C(=O)Nc1ncccc41 |r|
Show InChI InChI=1S/C33H29F2N5O2/c34-24-10-21(11-25(35)13-24)28-17-38-33(5-1-2-6-33)31(42)40(28)18-19-8-20-9-22-14-32(15-23(22)12-27(20)37-16-19)26-4-3-7-36-29(26)39-30(32)41/h3-4,7-13,16,28,38H,1-2,5-6,14-15,17-18H2,(H,36,39,41)/t28-,32-/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
Receptor binding assay.


US Patent US8507477 (2013)


BindingDB Entry DOI: 10.7270/Q20000Q1
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM100871
PNG
(US8507477, 12)
Show SMILES CC(C)N1C(=O)N(Cc2cnc3cc4C[C@]5(Cc4cc3c2)C(=O)Nc2ncccc52)C(C)(C1=O)c1ccccc1 |r|
Show InChI InChI=1S/C32H29N5O3/c1-19(2)37-29(39)31(3,24-8-5-4-6-9-24)36(30(37)40)18-20-12-21-13-22-15-32(16-23(22)14-26(21)34-17-20)25-10-7-11-33-27(25)35-28(32)38/h4-14,17,19H,15-16,18H2,1-3H3,(H,33,35,38)/t31?,32-/m0/s1
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0.280n/an/an/an/an/an/an/an/a



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
Receptor binding assay.


US Patent US8507477 (2013)


BindingDB Entry DOI: 10.7270/Q20000Q1
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM100866
PNG
(US8507477, 6)
Show SMILES CC(C)N1C(=O)N(Cc2cnc3cc4C[C@]5(Cc4cc3c2)C(=O)Nc2ncccc52)C2(CCCCCC2)C1=O |r|
Show InChI InChI=1S/C31H33N5O3/c1-19(2)36-28(38)31(9-5-3-4-6-10-31)35(29(36)39)18-20-12-21-13-22-15-30(16-23(22)14-25(21)33-17-20)24-8-7-11-32-26(24)34-27(30)37/h7-8,11-14,17,19H,3-6,9-10,15-16,18H2,1-2H3,(H,32,34,37)/t30-/m0/s1
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0.340n/an/an/an/an/an/an/an/a



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
Receptor binding assay.


US Patent US8507477 (2013)


BindingDB Entry DOI: 10.7270/Q20000Q1
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM100873
PNG
(US8507477, 15)
Show SMILES Fc1cc(F)cc(c1)[C@@H]1CCNC2(CCCC2)C(=O)N1Cc1cnc2cc3C[C@]4(Cc3cc2c1)C(=O)Nc1ncccc41 |r|
Show InChI InChI=1S/C34H31F2N5O2/c35-25-12-22(13-26(36)15-25)29-5-9-39-34(6-1-2-7-34)32(43)41(29)19-20-10-21-11-23-16-33(17-24(23)14-28(21)38-18-20)27-4-3-8-37-30(27)40-31(33)42/h3-4,8,10-15,18,29,39H,1-2,5-7,9,16-17,19H2,(H,37,40,42)/t29-,33-/m0/s1
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0.490n/an/an/an/an/an/an/an/a



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
Receptor binding assay.


US Patent US8507477 (2013)


BindingDB Entry DOI: 10.7270/Q20000Q1
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM100868
PNG
(US8507477, 9)
Show SMILES Fc1cc(F)cc(c1)[C@@H]1CCC2(CCCC2)C(=O)N1Cc1cnc2cc3C[C@]4(Cc3cc2c1)C(=O)Nc1ncccc41 |r|
Show InChI InChI=1S/C34H30F2N4O2/c35-25-12-22(13-26(36)15-25)29-5-8-33(6-1-2-7-33)32(42)40(29)19-20-10-21-11-23-16-34(17-24(23)14-28(21)38-18-20)27-4-3-9-37-30(27)39-31(34)41/h3-4,9-15,18,29H,1-2,5-8,16-17,19H2,(H,37,39,41)/t29-,34-/m0/s1
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0.770n/an/an/an/an/an/an/an/a



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
Receptor binding assay.


US Patent US8507477 (2013)


BindingDB Entry DOI: 10.7270/Q20000Q1
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM100874
PNG
(US8507477, 16)
Show SMILES Fc1cc(F)cc(c1)[C@@H]1CCNC2(CCCC2)C(=O)N1Cc1ccc2nc3C[C@]4(Cc3cc2c1)C(=O)Nc1ncccc41 |r|
Show InChI InChI=1S/C34H31F2N5O2/c35-24-14-22(15-25(36)16-24)29-7-11-38-34(8-1-2-9-34)32(43)41(29)19-20-5-6-27-21(12-20)13-23-17-33(18-28(23)39-27)26-4-3-10-37-30(26)40-31(33)42/h3-6,10,12-16,29,38H,1-2,7-9,11,17-19H2,(H,37,40,42)/t29-,33-/m0/s1
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0.890n/an/an/an/an/an/an/an/a



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
Receptor binding assay.


US Patent US8507477 (2013)


BindingDB Entry DOI: 10.7270/Q20000Q1
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM100869
PNG
(US8507477, 10)
Show SMILES Clc1ccccc1C1=NC2(CCCC2)C(=O)N1Cc1cnc2cc3C[C@]4(Cc3cc2c1)C(=O)Nc1ncccc41 |r,t:8|
Show InChI InChI=1S/C32H26ClN5O2/c33-25-8-2-1-6-23(25)28-37-32(9-3-4-10-32)30(40)38(28)18-19-12-20-13-21-15-31(16-22(21)14-26(20)35-17-19)24-7-5-11-34-27(24)36-29(31)39/h1-2,5-8,11-14,17H,3-4,9-10,15-16,18H2,(H,34,36,39)/t31-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
Receptor binding assay.


US Patent US8507477 (2013)


BindingDB Entry DOI: 10.7270/Q20000Q1
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM100875
PNG
(US8507477, 17)
Show SMILES Fc1ccc(cc1)C1N(Cc2cnc3cc4C[C@]5(Cc4cc3c2)C(=O)Nc2ncccc52)CCNC1=O |r|
Show InChI InChI=1S/C29H24FN5O2/c30-22-5-3-18(4-6-22)25-27(36)32-8-9-35(25)16-17-10-19-11-20-13-29(14-21(20)12-24(19)33-15-17)23-2-1-7-31-26(23)34-28(29)37/h1-7,10-12,15,25H,8-9,13-14,16H2,(H,32,36)(H,31,34,37)/t25?,29-/m0/s1
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57n/an/an/an/an/an/an/an/a



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
Receptor binding assay.


US Patent US8507477 (2013)


BindingDB Entry DOI: 10.7270/Q20000Q1
More data for this
Ligand-Target Pair