Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50044449   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50017421 (CHEMBL3288290) Show SMILES NCCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2s1)NC(=O)N1CCC(CC1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCN(CC1)c1ccncc1 |r| Show InChI InChI=1S/C40H47N9O5S/c41-16-6-5-10-33(38(52)47-23-21-46(22-24-47)28-12-17-42-18-13-28)43-36(50)34(26-30-25-27-7-1-4-11-35(27)55-30)45-39(53)48-19-14-29(15-20-48)49-37(51)31-8-2-3-9-32(31)44-40(49)54/h1-4,7-9,11-13,17-18,25,29,33-34H,5-6,10,14-16,19-24,26,41H2,(H,43,50)(H,44,54)(H,45,53)/t33-,34+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Displacement of [125I]-hCGRP from CGRP receptor in human SK-N-MC cell membranes after 2 hrs by scintillation counting analysis				Bioorg Med Chem Lett 24: 2744-8 (2014) Article DOI: 10.1016/j.bmcl.2014.04.033 BindingDB Entry DOI: 10.7270/Q2Q241S2
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50017370 (CHEMBL3288289) Show SMILES NCCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2s1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCN(CC1)c1ccncc1 |r| Show InChI InChI=1S/C40H49N9O4S/c41-16-6-5-10-34(38(51)47-23-21-46(22-24-47)30-12-17-42-18-13-30)43-37(50)35(26-32-25-28-7-2-4-11-36(28)54-32)45-39(52)48-19-14-31(15-20-48)49-27-29-8-1-3-9-33(29)44-40(49)53/h1-4,7-9,11-13,17-18,25,31,34-35H,5-6,10,14-16,19-24,26-27,41H2,(H,43,50)(H,44,53)(H,45,52)/t34-,35+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Displacement of [125I]-hCGRP from CGRP receptor in human SK-N-MC cell membranes after 2 hrs by scintillation counting analysis				Bioorg Med Chem Lett 24: 2744-8 (2014) Article DOI: 10.1016/j.bmcl.2014.04.033 BindingDB Entry DOI: 10.7270/Q2Q241S2
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50017370 (CHEMBL3288289) Show SMILES NCCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2s1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCN(CC1)c1ccncc1 |r| Show InChI InChI=1S/C40H49N9O4S/c41-16-6-5-10-34(38(51)47-23-21-46(22-24-47)30-12-17-42-18-13-30)43-37(50)35(26-32-25-28-7-2-4-11-36(28)54-32)45-39(52)48-19-14-31(15-20-48)49-27-29-8-1-3-9-33(29)44-40(49)53/h1-4,7-9,11-13,17-18,25,31,34-35H,5-6,10,14-16,19-24,26-27,41H2,(H,43,50)(H,44,53)(H,45,52)/t34-,35+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	96	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of alpha-CGRP-induced c-AMP formation after 15 mins by radioimmuno...				Bioorg Med Chem Lett 24: 2744-8 (2014) Article DOI: 10.1016/j.bmcl.2014.04.033 BindingDB Entry DOI: 10.7270/Q2Q241S2
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50017422 (CHEMBL3288288) Show SMILES NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCN(CC1)c1ccncc1 |r| Show InChI InChI=1S/C38H45Br2N9O6/c39-28-21-24(22-29(40)33(28)50)23-32(45-37(54)48-15-10-26(11-16-48)49-35(52)27-5-1-2-6-30(27)44-38(49)55)34(51)43-31(7-3-4-12-41)36(53)47-19-17-46(18-20-47)25-8-13-42-14-9-25/h1-2,5-6,8-9,13-14,21-22,26,31-32,50H,3-4,7,10-12,15-20,23,41H2,(H,43,51)(H,44,55)(H,45,54)/t31-,32+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.150	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of alpha-CGRP-induced c-AMP formation after 15 mins by radioimmuno...				Bioorg Med Chem Lett 24: 2744-8 (2014) Article DOI: 10.1016/j.bmcl.2014.04.033 BindingDB Entry DOI: 10.7270/Q2Q241S2
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50017421 (CHEMBL3288290) Show SMILES NCCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2s1)NC(=O)N1CCC(CC1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCN(CC1)c1ccncc1 |r| Show InChI InChI=1S/C40H47N9O5S/c41-16-6-5-10-33(38(52)47-23-21-46(22-24-47)28-12-17-42-18-13-28)43-36(50)34(26-30-25-27-7-1-4-11-35(27)55-30)45-39(53)48-19-14-29(15-20-48)49-37(51)31-8-2-3-9-32(31)44-40(49)54/h1-4,7-9,11-13,17-18,25,29,33-34H,5-6,10,14-16,19-24,26,41H2,(H,43,50)(H,44,54)(H,45,53)/t33-,34+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	100	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of alpha-CGRP-induced c-AMP formation after 15 mins by radioimmuno...				Bioorg Med Chem Lett 24: 2744-8 (2014) Article DOI: 10.1016/j.bmcl.2014.04.033 BindingDB Entry DOI: 10.7270/Q2Q241S2
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human))	BDBM50184069 (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	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	0.0260	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of alpha-CGRP-induced c-AMP formation after 15 mins by radioimmuno...				Bioorg Med Chem Lett 24: 2744-8 (2014) Article DOI: 10.1016/j.bmcl.2014.04.033 BindingDB Entry DOI: 10.7270/Q2Q241S2
					More data for this Ligand-Target Pair				3D Structure (crystal)