Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Neurotensin receptor type 1' and Ligand = 'BDBM50130895'   

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
Neurotensin receptor type 1 (Homo sapiens (Human))	BDBM50130895 (CHEMBL408127 | DTPA-Cha(tr-4-Mam)-Pro-Arg-Gly(PipA...) Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCC(CN)CC1)NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C1CCN(CC1)C(N)=N)C(C)(C)C)C(O)=O |wU:46.47,12.21,31.40,4.4,wD:24.24,8.8,42.44,53.66,(36.58,-11.51,;35.24,-10.76,;35.24,-9.23,;33.89,-11.51,;33.89,-13.01,;32.54,-13.78,;31.18,-13.01,;31.18,-11.51,;29.83,-13.78,;28.49,-13.01,;27.15,-13.78,;27.15,-15.29,;25.79,-13.01,;25.79,-11.51,;24.68,-10.44,;25.31,-9.06,;24.42,-7.85,;22.86,-7.99,;21.93,-6.76,;22.22,-9.38,;23.13,-10.6,;24.45,-13.77,;23.08,-13.01,;23.08,-11.51,;21.76,-13.77,;22.23,-15.21,;20.97,-16.11,;19.73,-15.21,;20.2,-13.77,;18.85,-14.52,;18.83,-16.05,;17.51,-13.76,;17.51,-12.25,;16.17,-11.48,;16.19,-9.96,;14.84,-9.19,;14.85,-7.66,;13.51,-6.9,;16.2,-6.92,;16.14,-14.5,;14.8,-13.73,;14.82,-12.21,;13.44,-14.47,;12.1,-13.72,;10.76,-14.49,;10.76,-16.01,;9.41,-13.73,;9.48,-12.22,;8.02,-11.67,;7.05,-12.85,;7.9,-14.13,;6.54,-13.37,;6.54,-11.86,;5.19,-14.14,;5.19,-15.65,;3.85,-16.42,;2.31,-16.72,;2.4,-18.45,;1.59,-19.49,;.28,-20.31,;.36,-21.82,;3.13,-19.19,;3.07,-17.4,;3.84,-13.39,;2.5,-14.14,;2.5,-15.68,;1.13,-13.4,;-.21,-14.14,;-1.55,-13.4,;-2.93,-14.14,;-4.25,-13.4,;-5.62,-14.14,;-6.96,-13.4,;-8.3,-14.14,;-8.3,-15.68,;-9.68,-16.44,;-11.02,-15.68,;-9.68,-17.95,;-9.68,-13.4,;-9.68,-11.88,;-8.3,-11.11,;-11.02,-11.11,;-4.25,-11.88,;-5.62,-11.11,;-5.62,-9.58,;-6.96,-11.88,;-.21,-15.68,;-1.55,-16.44,;-2.93,-15.68,;-1.55,-17.95,;13.43,-16,;14.77,-16.75,;14.76,-18.26,;13.4,-19.01,;12.05,-18.26,;12.07,-16.72,;13.4,-20.53,;14.74,-21.3,;12.05,-21.27,;29.83,-15.29,;31.18,-16.05,;28.49,-16.05,;29.83,-16.8,;35.24,-13.78,;36.58,-13.01,;35.23,-15.29,)| Show InChI InChI=1S/C69H112N18O19/c1-40(2)31-49(66(105)106)79-63(102)58(69(3,4)5)81-59(98)47(32-42-16-18-45(88)19-17-42)78-60(99)50-10-7-23-86(50)64(103)46(9-6-22-75-67(71)72)77-62(101)57(44-20-25-85(26-21-44)68(73)74)80-61(100)51-11-8-24-87(51)65(104)48(33-41-12-14-43(34-70)15-13-41)76-52(89)35-83(37-54(92)93)29-27-82(36-53(90)91)28-30-84(38-55(94)95)39-56(96)97/h16-19,40-41,43-44,46-51,57-58,88H,6-15,20-39,70H2,1-5H3,(H3,73,74)(H,76,89)(H,77,101)(H,78,99)(H,79,102)(H,80,100)(H,81,98)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,105,106)(H4,71,72,75)/t41?,43?,46-,47-,48-,49-,50-,51-,57-,58+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide				J Med Chem 46: 3403-11 (2003) Article DOI: 10.1021/jm030081k BindingDB Entry DOI: 10.7270/Q2222VHR
					More data for this Ligand-Target Pair