Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with all data for assayid = 10 entry = 50027307   

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
Substance-P receptor (Rattus norvegicus (rat))	BDBM21021 (Bifunctional Peptide Ligand, 5 (TY005) | CHEMBL389...) Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C59H69F6N9O10S/c1-33(2)23-46(53(79)73-48(28-38-30-67-44-14-9-8-13-42(38)44)57(83)84-32-37-24-39(58(60,61)62)29-40(25-37)59(63,64)65)72-55(81)49-15-10-21-74(49)56(82)45(20-22-85-4)71-54(80)47(27-35-11-6-5-7-12-35)70-50(76)31-68-51(77)34(3)69-52(78)43(66)26-36-16-18-41(75)19-17-36/h5-9,11-14,16-19,24-25,29-30,33-34,43,45-49,67,75H,10,15,20-23,26-28,31-32,66H2,1-4H3,(H,68,77)(H,69,78)(H,70,76)(H,71,80)(H,72,81)(H,73,79)/t34-,43+,45+,46+,47+,48+,49+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell membrane by liquid scintillation counting				J Med Chem 51: 6334-47 (2008) Article DOI: 10.1021/jm800389v BindingDB Entry DOI: 10.7270/Q26T0MF1
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50264406 ((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-15-(4-hyd...) Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C59H70F6N10O9S/c1-33(2)23-46(54(81)73-48(28-38-31-67-44-14-9-8-13-42(38)44)53(80)68-30-37-24-39(58(60,61)62)29-40(25-37)59(63,64)65)74-56(83)49-15-10-21-75(49)57(84)45(20-22-85-4)72-55(82)47(27-35-11-6-5-7-12-35)71-50(77)32-69-51(78)34(3)70-52(79)43(66)26-36-16-18-41(76)19-17-36/h5-9,11-14,16-19,24-25,29,31,33-34,43,45-49,67,76H,10,15,20-23,26-28,30,32,66H2,1-4H3,(H,68,80)(H,69,78)(H,70,79)(H,71,77)(H,72,82)(H,73,81)(H,74,83)/t34-,43+,45+,46+,47+,48+,49+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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
University of Arizona Curated by ChEMBL					Assay Description Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell membrane by liquid scintillation counting				J Med Chem 51: 6334-47 (2008) Article DOI: 10.1021/jm800389v BindingDB Entry DOI: 10.7270/Q26T0MF1
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM21016 (CHEMBL22870 | L 732138 | L-732,138 | L732138 | N-a...) Show SMILES CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C22H18F6N2O3/c1-12(31)30-19(8-14-10-29-18-5-3-2-4-17(14)18)20(32)33-11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h2-7,9-10,19,29H,8,11H2,1H3,(H,30,31)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	398	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell membrane by liquid scintillation counting				J Med Chem 51: 6334-47 (2008) Article DOI: 10.1021/jm800389v BindingDB Entry DOI: 10.7270/Q26T0MF1
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50264407 (CHEMBL448998 | Tyr-D-Ala-Gly-Phe-Met-Pro-Leu-Trp-N...) Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C57H72N10O9S/c1-35(2)28-46(54(73)65-48(53(72)60-32-39-16-9-6-10-17-39)31-40-33-59-44-19-12-11-18-42(40)44)66-56(75)49-20-13-26-67(49)57(76)45(25-27-77-4)64-55(74)47(30-37-14-7-5-8-15-37)63-50(69)34-61-51(70)36(3)62-52(71)43(58)29-38-21-23-41(68)24-22-38/h5-12,14-19,21-24,33,35-36,43,45-49,59,68H,13,20,25-32,34,58H2,1-4H3,(H,60,72)(H,61,70)(H,62,71)(H,63,69)(H,64,74)(H,65,73)(H,66,75)/t36-,43+,45+,46+,47+,48+,49+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.51E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell membrane by liquid scintillation counting				J Med Chem 51: 6334-47 (2008) Article DOI: 10.1021/jm800389v BindingDB Entry DOI: 10.7270/Q26T0MF1
					More data for this Ligand-Target Pair