Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Calcitonin gene-related peptide type 1 receptor' and Ligand = 'BDBM50208986'   

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))	BDBM50208986 (CHEMBL3883526) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)[C@@H](C)O)[C@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O |r| Show InChI InChI=1S/C151H225N39O46S3/c1-17-75(8)118(143(227)162-67-114(204)182-117(74(6)7)142(226)161-64-112(202)164-77(10)149(233)190-51-30-39-107(190)151(235)236)184-124(208)76(9)165-144(228)120(79(12)193)185-130(214)92(45-47-109(155)199)169-141(225)106-38-29-50-189(106)150(234)103(58-85-35-25-20-26-36-85)179-147(231)122(81(14)195)187-138(222)99(59-87-63-158-71-163-87)175-132(216)96(55-83-31-21-18-22-32-83)173-127(211)90(37-27-28-49-152)167-135(219)101(61-111(157)201)176-133(217)97(56-84-33-23-19-24-34-84)174-136(220)102(62-116(206)207)177-128(212)91(44-46-108(154)198)170-146(230)121(80(13)194)186-137(221)98(57-86-40-42-88(197)43-41-86)178-145(229)119(78(11)192)183-115(205)66-160-126(210)94(53-72(2)3)171-129(213)93(48-52-237-16)168-140(224)105-70-239-238-69-89(153)125(209)159-65-113(203)166-100(60-110(156)200)134(218)172-95(54-73(4)5)131(215)180-104(68-191)139(223)188-123(82(15)196)148(232)181-105/h18-26,31-36,40-43,63,71-82,89-107,117-123,191-197H,17,27-30,37-39,44-62,64-70,152-153H2,1-16H3,(H2,154,198)(H2,155,199)(H2,156,200)(H2,157,201)(H,158,163)(H,159,209)(H,160,210)(H,161,226)(H,162,227)(H,164,202)(H,165,228)(H,166,203)(H,167,219)(H,168,224)(H,169,225)(H,170,230)(H,171,213)(H,172,218)(H,173,211)(H,174,220)(H,175,216)(H,176,217)(H,177,212)(H,178,229)(H,179,231)(H,180,215)(H,181,232)(H,182,204)(H,183,205)(H,184,208)(H,185,214)(H,186,221)(H,187,222)(H,188,223)(H,206,207)(H,235,236)/t75-,76-,77-,78+,79+,80+,81-,82+,89-,90-,91-,92-,93-,94-,95?,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,117-,118-,119-,120-,121-,122-,123-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0320	n/a	n/a	n/a	n/a	n/a	n/a
Jagiellonian University Medical College Curated by ChEMBL					Assay Description Displacement of [125I]hCGRPa from human recombinant CGRP receptor expressed in CHO cells measured after 90 mins by scintillation counting method				Bioorg Med Chem 25: 471-482 (2017) Article DOI: 10.1016/j.bmc.2016.11.014 BindingDB Entry DOI: 10.7270/Q2CF9S3S
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