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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 572.6
BDBM50385309

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 14 hits in this display   
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))
BDBM50385309
PNG
(CHEMBL2035983)
Show SMILES C[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)cc(F)c1
Show InChI InChI=1S/C31H30F2N6O3/c1-29(19-10-20(32)12-21(33)11-19)17-36-31(6-2-3-7-31)28(42)39(29)16-25(40)37-22-9-18-13-30(14-24(18)35-15-22)23-5-4-8-34-26(23)38-27(30)41/h4-5,8-12,15,36H,2-3,6-7,13-14,16-17H2,1H3,(H,37,40)(H,34,38,41)/t29-,30-/m0/s1
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0.0520n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cells after 3 hrs


Bioorg Med Chem Lett 22: 3941-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.105
BindingDB Entry DOI: 10.7270/Q2FX7BG1
More data for this
Ligand-Target Pair
Amylin receptor AMY1, CALCR/RAMP1


(Homo sapiens)
BDBM50385309
PNG
(CHEMBL2035983)
Show SMILES C[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)cc(F)c1
Show InChI InChI=1S/C31H30F2N6O3/c1-29(19-10-20(32)12-21(33)11-19)17-36-31(6-2-3-7-31)28(42)39(29)16-25(40)37-22-9-18-13-30(14-24(18)35-15-22)23-5-4-8-34-26(23)38-27(30)41/h4-5,8-12,15,36H,2-3,6-7,13-14,16-17H2,1H3,(H,37,40)(H,34,38,41)/t29-,30-/m0/s1
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0.640n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]amylin from human AMY1 receptor expressed in COS7 cells after 3 hrs


Bioorg Med Chem Lett 22: 3941-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.105
BindingDB Entry DOI: 10.7270/Q2FX7BG1
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Rattus norvegicus)
BDBM50385309
PNG
(CHEMBL2035983)
Show SMILES C[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)cc(F)c1
Show InChI InChI=1S/C31H30F2N6O3/c1-29(19-10-20(32)12-21(33)11-19)17-36-31(6-2-3-7-31)28(42)39(29)16-25(40)37-22-9-18-13-30(14-24(18)35-15-22)23-5-4-8-34-26(23)38-27(30)41/h4-5,8-12,15,36H,2-3,6-7,13-14,16-17H2,1H3,(H,37,40)(H,34,38,41)/t29-,30-/m0/s1
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17n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in rat brain membrane after 3 hrs


Bioorg Med Chem Lett 22: 3941-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.105
BindingDB Entry DOI: 10.7270/Q2FX7BG1
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Mus musculus)
BDBM50385309
PNG
(CHEMBL2035983)
Show SMILES C[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)cc(F)c1
Show InChI InChI=1S/C31H30F2N6O3/c1-29(19-10-20(32)12-21(33)11-19)17-36-31(6-2-3-7-31)28(42)39(29)16-25(40)37-22-9-18-13-30(14-24(18)35-15-22)23-5-4-8-34-26(23)38-27(30)41/h4-5,8-12,15,36H,2-3,6-7,13-14,16-17H2,1H3,(H,37,40)(H,34,38,41)/t29-,30-/m0/s1
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19n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from mouse CGRP receptor


Bioorg Med Chem Lett 22: 3941-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.105
BindingDB Entry DOI: 10.7270/Q2FX7BG1
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50385309
PNG
(CHEMBL2035983)
Show SMILES C[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)cc(F)c1
Show InChI InChI=1S/C31H30F2N6O3/c1-29(19-10-20(32)12-21(33)11-19)17-36-31(6-2-3-7-31)28(42)39(29)16-25(40)37-22-9-18-13-30(14-24(18)35-15-22)23-5-4-8-34-26(23)38-27(30)41/h4-5,8-12,15,36H,2-3,6-7,13-14,16-17H2,1H3,(H,37,40)(H,34,38,41)/t29-,30-/m0/s1
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47n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from human recombinant CALCRL/RAMP1 receptor expressed in HEK293 cells after 3 hrs


Bioorg Med Chem Lett 22: 3941-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.105
BindingDB Entry DOI: 10.7270/Q2FX7BG1
More data for this
Ligand-Target Pair
Adrenomedullin receptor, AM2; CALCRL/RAMP3


(Homo sapiens (Human))
BDBM50385309
PNG
(CHEMBL2035983)
Show SMILES C[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)cc(F)c1
Show InChI InChI=1S/C31H30F2N6O3/c1-29(19-10-20(32)12-21(33)11-19)17-36-31(6-2-3-7-31)28(42)39(29)16-25(40)37-22-9-18-13-30(14-24(18)35-15-22)23-5-4-8-34-26(23)38-27(30)41/h4-5,8-12,15,36H,2-3,6-7,13-14,16-17H2,1H3,(H,37,40)(H,34,38,41)/t29-,30-/m0/s1
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590n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]adrenomedullin from human AM2 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 3941-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.105
BindingDB Entry DOI: 10.7270/Q2FX7BG1
More data for this
Ligand-Target Pair
Amylin receptor AMY3; CALCR/RAMP3


(Homo sapiens)
BDBM50385309
PNG
(CHEMBL2035983)
Show SMILES C[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)cc(F)c1
Show InChI InChI=1S/C31H30F2N6O3/c1-29(19-10-20(32)12-21(33)11-19)17-36-31(6-2-3-7-31)28(42)39(29)16-25(40)37-22-9-18-13-30(14-24(18)35-15-22)23-5-4-8-34-26(23)38-27(30)41/h4-5,8-12,15,36H,2-3,6-7,13-14,16-17H2,1H3,(H,37,40)(H,34,38,41)/t29-,30-/m0/s1
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1.10E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]amylin from human AMY3 receptor expressed in COS7 cells after 3 hrs


Bioorg Med Chem Lett 22: 3941-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.105
BindingDB Entry DOI: 10.7270/Q2FX7BG1
More data for this
Ligand-Target Pair
Calcitonin receptor


(Homo sapiens)
BDBM50385309
PNG
(CHEMBL2035983)
Show SMILES C[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)cc(F)c1
Show InChI InChI=1S/C31H30F2N6O3/c1-29(19-10-20(32)12-21(33)11-19)17-36-31(6-2-3-7-31)28(42)39(29)16-25(40)37-22-9-18-13-30(14-24(18)35-15-22)23-5-4-8-34-26(23)38-27(30)41/h4-5,8-12,15,36H,2-3,6-7,13-14,16-17H2,1H3,(H,37,40)(H,34,38,41)/t29-,30-/m0/s1
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3.20E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]calcitonin from human CT receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 3941-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.105
BindingDB Entry DOI: 10.7270/Q2FX7BG1
More data for this
Ligand-Target Pair
Adrenomedullin receptor AM1, CALCRL/RAMP2


(Homo sapiens-Homo sapiens (Human))
BDBM50385309
PNG
(CHEMBL2035983)
Show SMILES C[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)cc(F)c1
Show InChI InChI=1S/C31H30F2N6O3/c1-29(19-10-20(32)12-21(33)11-19)17-36-31(6-2-3-7-31)28(42)39(29)16-25(40)37-22-9-18-13-30(14-24(18)35-15-22)23-5-4-8-34-26(23)38-27(30)41/h4-5,8-12,15,36H,2-3,6-7,13-14,16-17H2,1H3,(H,37,40)(H,34,38,41)/t29-,30-/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]adrenomedullin from human AM1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 3941-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.105
BindingDB Entry DOI: 10.7270/Q2FX7BG1
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50385309
PNG
(CHEMBL2035983)
Show SMILES C[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)cc(F)c1
Show InChI InChI=1S/C31H30F2N6O3/c1-29(19-10-20(32)12-21(33)11-19)17-36-31(6-2-3-7-31)28(42)39(29)16-25(40)37-22-9-18-13-30(14-24(18)35-15-22)23-5-4-8-34-26(23)38-27(30)41/h4-5,8-12,15,36H,2-3,6-7,13-14,16-17H2,1H3,(H,37,40)(H,34,38,41)/t29-,30-/m0/s1
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n/an/a 0.230n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP response after 5 mins in the absence...


Bioorg Med Chem Lett 22: 3941-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.105
BindingDB Entry DOI: 10.7270/Q2FX7BG1
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50385309
PNG
(CHEMBL2035983)
Show SMILES C[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)cc(F)c1
Show InChI InChI=1S/C31H30F2N6O3/c1-29(19-10-20(32)12-21(33)11-19)17-36-31(6-2-3-7-31)28(42)39(29)16-25(40)37-22-9-18-13-30(14-24(18)35-15-22)23-5-4-8-34-26(23)38-27(30)41/h4-5,8-12,15,36H,2-3,6-7,13-14,16-17H2,1H3,(H,37,40)(H,34,38,41)/t29-,30-/m0/s1
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n/an/a 0.340n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP response after 5 mins in the presenc...


Bioorg Med Chem Lett 22: 3941-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.105
BindingDB Entry DOI: 10.7270/Q2FX7BG1
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50385309
PNG
(CHEMBL2035983)
Show SMILES C[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)cc(F)c1
Show InChI InChI=1S/C31H30F2N6O3/c1-29(19-10-20(32)12-21(33)11-19)17-36-31(6-2-3-7-31)28(42)39(29)16-25(40)37-22-9-18-13-30(14-24(18)35-15-22)23-5-4-8-34-26(23)38-27(30)41/h4-5,8-12,15,36H,2-3,6-7,13-14,16-17H2,1H3,(H,37,40)(H,34,38,41)/t29-,30-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of NaV1.5 ion channel by voltage clamp assay


Bioorg Med Chem Lett 22: 3941-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.105
BindingDB Entry DOI: 10.7270/Q2FX7BG1
More data for this
Ligand-Target Pair
Voltage-gated potassium channel beta subunit Mink


(Homo sapiens)
BDBM50385309
PNG
(CHEMBL2035983)
Show SMILES C[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)cc(F)c1
Show InChI InChI=1S/C31H30F2N6O3/c1-29(19-10-20(32)12-21(33)11-19)17-36-31(6-2-3-7-31)28(42)39(29)16-25(40)37-22-9-18-13-30(14-24(18)35-15-22)23-5-4-8-34-26(23)38-27(30)41/h4-5,8-12,15,36H,2-3,6-7,13-14,16-17H2,1H3,(H,37,40)(H,34,38,41)/t29-,30-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Iks ion channel by voltage clamp assay


Bioorg Med Chem Lett 22: 3941-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.105
BindingDB Entry DOI: 10.7270/Q2FX7BG1
More data for this
Ligand-Target Pair
Calcium channel (Type L)


(HUMAN)
BDBM50385309
PNG
(CHEMBL2035983)
Show SMILES C[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)cc(F)c1
Show InChI InChI=1S/C31H30F2N6O3/c1-29(19-10-20(32)12-21(33)11-19)17-36-31(6-2-3-7-31)28(42)39(29)16-25(40)37-22-9-18-13-30(14-24(18)35-15-22)23-5-4-8-34-26(23)38-27(30)41/h4-5,8-12,15,36H,2-3,6-7,13-14,16-17H2,1H3,(H,37,40)(H,34,38,41)/t29-,30-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CaV1.2 ion channel by voltage clamp assay


Bioorg Med Chem Lett 22: 3941-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.105
BindingDB Entry DOI: 10.7270/Q2FX7BG1
More data for this
Ligand-Target Pair