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Compile Data Set for Download or QSAR

Found 414 hits with Last Name = 'alam' and Initial = 'a'   
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))
BDBM50184069
PNG
(CHEMBL207197 | N-((R)-1-((S)-6-amino-1-oxo-1-(4-(p...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1
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0.0140n/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
3D
3D Structure (crystal)
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)
BDBM50184069
PNG
(CHEMBL207197 | N-((R)-1-((S)-6-amino-1-oxo-1-(4-(p...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1
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3.40n/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 spleen homogenate after 180 mins by gamma counting


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
3D
3D Structure (crystal)
Calcitonin gene-related peptide type 1 receptor


(Rattus norvegicus)
BDBM50385314
PNG
(CHEMBL2035981)
Show SMILES C[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)cc(F)c1
Show InChI InChI=1S/C32H31F2N5O3/c1-30(21-12-22(33)14-23(34)13-21)18-36-32(8-2-3-9-32)29(42)39(30)17-26(40)37-24-7-6-19-15-31(16-20(19)11-24)25-5-4-10-35-27(25)38-28(31)41/h4-7,10-14,36H,2-3,8-9,15-18H2,1H3,(H,37,40)(H,35,38,41)/t30-,31+/m0/s1
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3.40n/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


(Rattus norvegicus)
BDBM50356282
PNG
(CHEMBL1910936)
Show SMILES Fc1cc(F)cc(c1)[C@@H]1CNC2(CCCC2)C(=O)N1CC(=O)Nc1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31
Show InChI InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1
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10n/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


(Rattus norvegicus)
BDBM50385311
PNG
(CHEMBL2035985)
Show SMILES C[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)c(Cl)c(F)c1
Show InChI InChI=1S/C31H29ClF2N6O3/c1-29(18-10-21(33)25(32)22(34)11-18)16-37-31(6-2-3-7-31)28(43)40(29)15-24(41)38-19-9-17-12-30(13-23(17)36-14-19)20-5-4-8-35-26(20)39-27(30)42/h4-5,8-11,14,37H,2-3,6-7,12-13,15-16H2,1H3,(H,38,41)(H,35,39,42)/t29-,30-/m0/s1
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13n/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/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50385312
PNG
(CHEMBL2035984)
Show SMILES Fc1cc(cc(F)c1Cl)[C@@H]1CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31
Show InChI InChI=1S/C30H27ClF2N6O3/c31-25-20(32)9-16(10-21(25)33)23-14-36-30(5-1-2-6-30)28(42)39(23)15-24(40)37-18-8-17-11-29(12-22(17)35-13-18)19-4-3-7-34-26(19)38-27(29)41/h3-4,7-10,13,23,36H,1-2,5-6,11-12,14-15H2,(H,37,40)(H,34,38,41)/t23-,29-/m0/s1
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14n/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
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50385311
PNG
(CHEMBL2035985)
Show SMILES C[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)c(Cl)c(F)c1
Show InChI InChI=1S/C31H29ClF2N6O3/c1-29(18-10-21(33)25(32)22(34)11-18)16-37-31(6-2-3-7-31)28(43)40(29)15-24(41)38-19-9-17-12-30(13-23(17)36-14-19)20-5-4-8-35-26(20)39-27(30)42/h4-5,8-11,14,37H,2-3,6-7,12-13,15-16H2,1H3,(H,38,41)(H,35,39,42)/t29-,30-/m0/s1
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16n/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
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


(Rattus norvegicus)
BDBM50385312
PNG
(CHEMBL2035984)
Show SMILES Fc1cc(cc(F)c1Cl)[C@@H]1CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31
Show InChI InChI=1S/C30H27ClF2N6O3/c31-25-20(32)9-16(10-21(25)33)23-14-36-30(5-1-2-6-30)28(42)39(23)15-24(40)37-18-8-17-11-29(12-22(17)35-13-18)19-4-3-7-34-26(19)38-27(29)41/h3-4,7-10,13,23,36H,1-2,5-6,11-12,14-15H2,(H,37,40)(H,34,38,41)/t23-,29-/m0/s1
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18n/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))
BDBM50356282
PNG
(CHEMBL1910936)
Show SMILES Fc1cc(F)cc(c1)[C@@H]1CNC2(CCCC2)C(=O)N1CC(=O)Nc1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31
Show InChI InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1
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22n/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
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50385313
PNG
(CHEMBL2035982)
Show SMILES Fc1cc(F)cc(c1)[C@@H]1CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31
Show InChI InChI=1S/C30H28F2N6O3/c31-19-8-17(9-20(32)11-19)24-15-35-30(5-1-2-6-30)28(41)38(24)16-25(39)36-21-10-18-12-29(13-23(18)34-14-21)22-4-3-7-33-26(22)37-27(29)40/h3-4,7-11,14,24,35H,1-2,5-6,12-13,15-16H2,(H,36,39)(H,33,37,40)/t24-,29-/m0/s1
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28n/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
Calcitonin gene-related peptide type 1 receptor


(Rattus norvegicus)
BDBM50385313
PNG
(CHEMBL2035982)
Show SMILES Fc1cc(F)cc(c1)[C@@H]1CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31
Show InChI InChI=1S/C30H28F2N6O3/c31-19-8-17(9-20(32)11-19)24-15-35-30(5-1-2-6-30)28(41)38(24)16-25(39)36-21-10-18-12-29(13-23(18)34-14-21)22-4-3-7-33-26(22)37-27(29)40/h3-4,7-11,14,24,35H,1-2,5-6,12-13,15-16H2,(H,36,39)(H,33,37,40)/t24-,29-/m0/s1
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38n/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/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50385314
PNG
(CHEMBL2035981)
Show SMILES C[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)cc(F)c1
Show InChI InChI=1S/C32H31F2N5O3/c1-30(21-12-22(33)14-23(34)13-21)18-36-32(8-2-3-9-32)29(42)39(30)17-26(40)37-24-7-6-19-15-31(16-20(19)11-24)25-5-4-10-35-27(25)38-28(31)41/h4-7,10-14,36H,2-3,8-9,15-18H2,1H3,(H,37,40)(H,35,38,41)/t30-,31+/m0/s1
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40n/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
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
Calcitonin gene-related peptide type 1 receptor


(Rattus norvegicus)
BDBM50385310
PNG
(CHEMBL2035986)
Show SMILES CC[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)cc(F)c1
Show InChI InChI=1S/C32H32F2N6O3/c1-2-32(20-11-21(33)13-22(34)12-20)18-37-31(7-3-4-8-31)29(43)40(32)17-26(41)38-23-10-19-14-30(15-25(19)36-16-23)24-6-5-9-35-27(24)39-28(30)42/h5-6,9-13,16,37H,2-4,7-8,14-15,17-18H2,1H3,(H,38,41)(H,35,39,42)/t30-,32-/m0/s1
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60n/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/Receptor activity-modifying protein 1


(Homo sapiens (Human))
BDBM50385310
PNG
(CHEMBL2035986)
Show SMILES CC[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)cc(F)c1
Show InChI InChI=1S/C32H32F2N6O3/c1-2-32(20-11-21(33)13-22(34)12-20)18-37-31(7-3-4-8-31)29(43)40(32)17-26(41)38-23-10-19-14-30(15-25(19)36-16-23)24-6-5-9-35-27(24)39-28(30)42/h5-6,9-13,16,37H,2-4,7-8,14-15,17-18H2,1H3,(H,38,41)(H,35,39,42)/t30-,32-/m0/s1
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250n/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
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50002747
PNG
(CHEMBL217546)
Show SMILES ONC(=O)CCCCSc1nc(cc(=O)[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H16ClN3O3S/c16-11-6-4-10(5-7-11)12-9-14(21)18-15(17-12)23-8-2-1-3-13(20)19-22/h4-7,9,22H,1-3,8H2,(H,19,20)(H,17,18,21)
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n/an/a 0.00100n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of maize HD1-A (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.028
BindingDB Entry DOI: 10.7270/Q29W0H0K
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50002746
PNG
(CHEMBL217545)
Show SMILES ONC(=O)CCCCSc1nc(cc(=O)[nH]1)-c1cccc(Cl)c1
Show InChI InChI=1S/C15H16ClN3O3S/c16-11-5-3-4-10(8-11)12-9-14(21)18-15(17-12)23-7-2-1-6-13(20)19-22/h3-5,8-9,22H,1-2,6-7H2,(H,19,20)(H,17,18,21)
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n/an/a 0.00200n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of maize HD1-A (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.028
BindingDB Entry DOI: 10.7270/Q29W0H0K
More data for this
Ligand-Target Pair
Histone deacetylase HD1B


(Zea mays)
BDBM50002747
PNG
(CHEMBL217546)
Show SMILES ONC(=O)CCCCSc1nc(cc(=O)[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H16ClN3O3S/c16-11-6-4-10(5-7-11)12-9-14(21)18-15(17-12)23-8-2-1-3-13(20)19-22/h4-7,9,22H,1-3,8H2,(H,19,20)(H,17,18,21)
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n/an/a 0.00400n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of maize HD1-B (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.028
BindingDB Entry DOI: 10.7270/Q29W0H0K
More data for this
Ligand-Target Pair
Histone deacetylase HD1B


(Zea mays)
BDBM50002746
PNG
(CHEMBL217545)
Show SMILES ONC(=O)CCCCSc1nc(cc(=O)[nH]1)-c1cccc(Cl)c1
Show InChI InChI=1S/C15H16ClN3O3S/c16-11-5-3-4-10(8-11)12-9-14(21)18-15(17-12)23-7-2-1-6-13(20)19-22/h3-5,8-9,22H,1-2,6-7H2,(H,19,20)(H,17,18,21)
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n/an/a 0.00400n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of maize HD1-B (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.028
BindingDB Entry DOI: 10.7270/Q29W0H0K
More data for this
Ligand-Target Pair
Histone deacetylase HD2


(Zea mays)
BDBM50002746
PNG
(CHEMBL217545)
Show SMILES ONC(=O)CCCCSc1nc(cc(=O)[nH]1)-c1cccc(Cl)c1
Show InChI InChI=1S/C15H16ClN3O3S/c16-11-5-3-4-10(8-11)12-9-14(21)18-15(17-12)23-7-2-1-6-13(20)19-22/h3-5,8-9,22H,1-2,6-7H2,(H,19,20)(H,17,18,21)
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n/an/a 0.00600n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of maize HD2 (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.028
BindingDB Entry DOI: 10.7270/Q29W0H0K
More data for this
Ligand-Target Pair
Histone deacetylase HD2


(Zea mays)
BDBM50002747
PNG
(CHEMBL217546)
Show SMILES ONC(=O)CCCCSc1nc(cc(=O)[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H16ClN3O3S/c16-11-6-4-10(5-7-11)12-9-14(21)18-15(17-12)23-8-2-1-3-13(20)19-22/h4-7,9,22H,1-3,8H2,(H,19,20)(H,17,18,21)
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n/an/a 0.00600n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of maize HD2 (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.028
BindingDB Entry DOI: 10.7270/Q29W0H0K
More data for this
Ligand-Target Pair
Histone deacetylase HD1B


(Zea mays)
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 0.00700n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of maize HD1-B (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.028
BindingDB Entry DOI: 10.7270/Q29W0H0K
More data for this
Ligand-Target Pair
Histone deacetylase HD2


(Zea mays)
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 0.0130n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of maize HD2 (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.028
BindingDB Entry DOI: 10.7270/Q29W0H0K
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Mus musculus (Mouse))
BDBM50002746
PNG
(CHEMBL217545)
Show SMILES ONC(=O)CCCCSc1nc(cc(=O)[nH]1)-c1cccc(Cl)c1
Show InChI InChI=1S/C15H16ClN3O3S/c16-11-5-3-4-10(8-11)12-9-14(21)18-15(17-12)23-7-2-1-6-13(20)19-22/h3-5,8-9,22H,1-2,6-7H2,(H,19,20)(H,17,18,21)
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n/an/a 0.0130n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of mouse HDAC1 (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.028
BindingDB Entry DOI: 10.7270/Q29W0H0K
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Mus musculus (Mouse))
BDBM50002747
PNG
(CHEMBL217546)
Show SMILES ONC(=O)CCCCSc1nc(cc(=O)[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H16ClN3O3S/c16-11-6-4-10(5-7-11)12-9-14(21)18-15(17-12)23-8-2-1-3-13(20)19-22/h4-7,9,22H,1-3,8H2,(H,19,20)(H,17,18,21)
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n/an/a 0.0180n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of mouse HDAC1 (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.028
BindingDB Entry DOI: 10.7270/Q29W0H0K
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Mus musculus (Mouse))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 0.0300n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of mouse HDAC1 (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.028
BindingDB Entry DOI: 10.7270/Q29W0H0K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 4


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 0.0470n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of maize HD1-A (mean)


Bioorg Med Chem Lett 17: 1221-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.028
BindingDB Entry DOI: 10.7270/Q29W0H0K
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
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (Human))
BDBM98618
PNG
(2-amino-1-ethyl-7-[3-hydroxy-3-(3-thienyl)but-1-yn...)
Show SMILES CCn1c(N)c(C(=O)NC)c(=O)c2ccc(nc12)C#CC(C)(O)c1ccsc1
Show InChI InChI=1S/C20H20N4O3S/c1-4-24-17(21)15(19(26)22-3)16(25)14-6-5-13(23-18(14)24)7-9-20(2,27)12-8-10-28-11-12/h5-6,8,10-11,27H,4,21H2,1-3H3,(H,22,26)
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n/an/a 2n/an/an/an/an/a20



Sanofi

US Patent


Assay Description
Activity of VEGFR-3 is measured by ELISA assay by measuring the intensity of phosphorylation of the substrate poly Glu-Tyr.


US Patent US8470847 (2013)


BindingDB Entry DOI: 10.7270/Q2WD3Z67
More data for this
Ligand-Target Pair
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (Human))
BDBM98616
PNG
(2-amino-1-cyclohexyl-7-(3-hydroxy-4-methoxy-3-meth...)
Show SMILES CNC(=O)c1c(N)n(C2CCCCC2)c2nc(ccc2c1=O)C#CC(C)(O)COC
Show InChI InChI=1S/C22H28N4O4/c1-22(29,13-30-3)12-11-14-9-10-16-18(27)17(21(28)24-2)19(23)26(20(16)25-14)15-7-5-4-6-8-15/h9-10,15,29H,4-8,13,23H2,1-3H3,(H,24,28)
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n/an/a 5n/an/an/an/an/a20



Sanofi

US Patent


Assay Description
Activity of VEGFR-3 is measured by ELISA assay by measuring the intensity of phosphorylation of the substrate poly Glu-Tyr.


US Patent US8470847 (2013)


BindingDB Entry DOI: 10.7270/Q2WD3Z67
More data for this
Ligand-Target Pair
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (Human))
BDBM98610
PNG
(2-amino-1-ethyl-7-[3-hydroxy-3-(3-methoxyphenyl)bu...)
Show SMILES CCn1c(N)c(C(=O)NC)c(=O)c2ccc(nc12)C#CC(C)(O)c1cccc(OC)c1
Show InChI InChI=1S/C23H24N4O4/c1-5-27-20(24)18(22(29)25-3)19(28)17-10-9-15(26-21(17)27)11-12-23(2,30)14-7-6-8-16(13-14)31-4/h6-10,13,30H,5,24H2,1-4H3,(H,25,29)
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n/an/a 6n/an/an/an/an/a20



Sanofi

US Patent


Assay Description
Activity of VEGFR-3 is measured by ELISA assay by measuring the intensity of phosphorylation of the substrate poly Glu-Tyr.


US Patent US8470847 (2013)


BindingDB Entry DOI: 10.7270/Q2WD3Z67
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1 (MCT1)


(Rattus norvegicus (Rat))
BDBM50092072
PNG
(CHEMBL3582419 | US9296728, 14)
Show SMILES CCCCN(CCCC)c1ccc(\C=C(/C#N)C(O)=O)c(OC)c1
Show InChI InChI=1S/C18H16N2O4/c1-10-5-4-8-19-17(10)20-18(22)12-6-7-14(23-3)16-13(12)9-15(24-16)11(2)21/h4-9H,1-3H3,(H,19,20,22)
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n/an/a 7.60n/an/an/an/an/an/a



Regents of the University of Minnesota

US Patent


Assay Description
The entire lactate uptake studies for the inhibition of MCT1 were carried out on RBE4 (Rat Brain Endothelial 4) cells. The expression of MCT1 on thes...


US Patent US9296728 (2016)


BindingDB Entry DOI: 10.7270/Q2KH0M5R
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1 (MCT1)


(Rattus norvegicus (Rat))
BDBM50092069
PNG
(CHEMBL3582422 | US9296728, 20)
Show SMILES COc1cc(ccc1\C=C(/C#N)C(O)=O)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C17H13ClN2O4/c1-9(21)15-7-11-10(3-4-14(23-2)16(11)24-15)17(22)20-13-5-6-19-8-12(13)18/h3-8H,1-2H3,(H,19,20,22)
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n/an/a 8n/an/an/an/an/an/a



Regents of the University of Minnesota

US Patent


Assay Description
The entire lactate uptake studies for the inhibition of MCT1 were carried out on RBE4 (Rat Brain Endothelial 4) cells. The expression of MCT1 on thes...


US Patent US9296728 (2016)


BindingDB Entry DOI: 10.7270/Q2KH0M5R
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1 (MCT1)


(Rattus norvegicus (Rat))
BDBM50092069
PNG
(CHEMBL3582422 | US9296728, 20)
Show SMILES COc1cc(ccc1\C=C(/C#N)C(O)=O)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C17H13ClN2O4/c1-9(21)15-7-11-10(3-4-14(23-2)16(11)24-15)17(22)20-13-5-6-19-8-12(13)18/h3-8H,1-2H3,(H,19,20,22)
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n/an/a 8n/an/an/an/an/an/a



Medical School Duluth

Curated by ChEMBL


Assay Description
Inhibition of MCT1-mediated lactate transport in rat RBE4 cells incubated for 15 mins by [14C]-lactate uptake assay


ACS Med Chem Lett 6: 558-61 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00049
BindingDB Entry DOI: 10.7270/Q2ZC84MV
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1 (MCT1)


(Rattus norvegicus (Rat))
BDBM50092072
PNG
(CHEMBL3582419 | US9296728, 14)
Show SMILES CCCCN(CCCC)c1ccc(\C=C(/C#N)C(O)=O)c(OC)c1
Show InChI InChI=1S/C18H16N2O4/c1-10-5-4-8-19-17(10)20-18(22)12-6-7-14(23-3)16-13(12)9-15(24-16)11(2)21/h4-9H,1-3H3,(H,19,20,22)
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n/an/a 9n/an/an/an/an/an/a



Medical School Duluth

Curated by ChEMBL


Assay Description
Inhibition of MCT1-mediated lactate transport in rat RBE4 cells incubated for 15 mins by [14C]-lactate uptake assay


ACS Med Chem Lett 6: 558-61 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00049
BindingDB Entry DOI: 10.7270/Q2ZC84MV
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1 (MCT1)


(Rattus norvegicus (Rat))
BDBM50092073
PNG
(CHEMBL3582418 | US9296728, 13)
Show SMILES CCCN(CCC)c1ccc(\C=C(/C#N)C(O)=O)c(OC)c1
Show InChI InChI=1S/C17H13ClN2O4/c1-9(21)14-8-11-10(5-6-13(23-2)15(11)24-14)17(22)20-12-4-3-7-19-16(12)18/h3-8H,1-2H3,(H,20,22)
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n/an/a 9.5n/an/an/an/an/an/a



Regents of the University of Minnesota

US Patent


Assay Description
The entire lactate uptake studies for the inhibition of MCT1 were carried out on RBE4 (Rat Brain Endothelial 4) cells. The expression of MCT1 on thes...


US Patent US9296728 (2016)


BindingDB Entry DOI: 10.7270/Q2KH0M5R
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1 (MCT1)


(Rattus norvegicus (Rat))
BDBM50092058
PNG
(CHEMBL3582408)
Show SMILES CCCN(CCC)c1ccc(\C=C(/C#N)C(O)=O)cc1
Show InChI InChI=1S/C17H12Cl2N2O4/c1-8(22)14-5-10-9(3-4-13(24-2)16(10)25-14)17(23)21-15-11(18)6-20-7-12(15)19/h3-7H,1-2H3,(H,20,21,23)
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n/an/a 10n/an/an/an/an/an/a



Medical School Duluth

Curated by ChEMBL


Assay Description
Inhibition of MCT1-mediated lactate transport in rat RBE4 cells incubated for 15 mins by [14C]-lactate uptake assay


ACS Med Chem Lett 6: 558-61 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00049
BindingDB Entry DOI: 10.7270/Q2ZC84MV
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1 (MCT1)


(Rattus norvegicus (Rat))
BDBM50092071
PNG
(CHEMBL3582420 | US9296728, 18)
Show SMILES COc1cc(ccc1\C=C(/C#N)C(O)=O)N(CC(C)C)CC(C)C
Show InChI InChI=1S/C16H10Cl2N2O5/c1-24-11-3-2-7(8-4-12(16(22)23)25-14(8)11)15(21)20-13-9(17)5-19-6-10(13)18/h2-6H,1H3,(H,22,23)(H,19,20,21)
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n/an/a 11n/an/an/an/an/an/a



Medical School Duluth

Curated by ChEMBL


Assay Description
Inhibition of MCT1-mediated lactate transport in rat RBE4 cells incubated for 15 mins by [14C]-lactate uptake assay


ACS Med Chem Lett 6: 558-61 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00049
BindingDB Entry DOI: 10.7270/Q2ZC84MV
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1 (MCT1)


(Rattus norvegicus (Rat))
BDBM50092068
PNG
(CHEMBL3582423)
Show SMILES [Na+].COc1cc(ccc1\C=C(/C#N)C([O-])=O)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C17H14N2O4/c1-10(20)15-9-13-12(3-4-14(22-2)16(13)23-15)17(21)19-11-5-7-18-8-6-11/h3-9H,1-2H3,(H,18,19,21)
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n/an/a 11n/an/an/an/an/an/a



Medical School Duluth

Curated by ChEMBL


Assay Description
Inhibition of MCT1-mediated lactate transport in rat RBE4 cells incubated for 15 mins by [14C]-lactate uptake assay


ACS Med Chem Lett 6: 558-61 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00049
BindingDB Entry DOI: 10.7270/Q2ZC84MV
More data for this
Ligand-Target Pair
Monocarboxylate transporter 1 (MCT1)


(Rattus norvegicus (Rat))
BDBM50092073
PNG
(CHEMBL3582418 | US9296728, 13)
Show SMILES CCCN(CCC)c1ccc(\C=C(/C#N)C(O)=O)c(OC)c1
Show InChI InChI=1S/C17H13ClN2O4/c1-9(21)14-8-11-10(5-6-13(23-2)15(11)24-14)17(22)20-12-4-3-7-19-16(12)18/h3-8H,1-2H3,(H,20,22)
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n/an/a 12n/an/an/an/an/an/a



Medical School Duluth

Curated by ChEMBL


Assay Description
Inhibition of MCT1-mediated lactate transport in rat RBE4 cells incubated for 15 mins by [14C]-lactate uptake assay


ACS Med Chem Lett 6: 558-61 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00049
BindingDB Entry DOI: 10.7270/Q2ZC84MV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50184349
PNG
((Z)-4-[6-((Z)-3-carboxy-3-hydroxy-acryloyl)-1-(4-f...)
Show SMILES OC(=O)C(=O)CC(=O)c1ccc2n(Cc3ccc(F)cc3)cc(C(=O)CC(=O)C(O)=O)c(=O)c2c1
Show InChI InChI=1S/C24H16FNO9/c25-14-4-1-12(2-5-14)10-26-11-16(19(28)9-21(30)24(34)35)22(31)15-7-13(3-6-17(15)26)18(27)8-20(29)23(32)33/h1-7,11H,8-10H2,(H,32,33)(H,34,35)
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n/an/a 12n/an/an/an/an/an/a



Università di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase strand transfer activity in presence of MnCl2


J Med Chem 49: 1939-45 (2006)


Article DOI: 10.1021/jm0511583
BindingDB Entry DOI: 10.7270/Q2GT5MRF
More data for this
Ligand-Target Pair
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