BDBM50511369 CHEMBL4436580

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](N)CCCNC(=N)NC(=O)NCCCCc1cn(CCCNC(=O)CCCCCN2\C(=C\C=C\C=C\C3=[N+](C)c4ccc5c(cc(cc5c4C3(C)C)S(O)(=O)=O)S([O-])(=O)=O)C(C)(C)c3c2ccc2c(cc(cc32)S(O)(=O)=O)S(O)(=O)=O)nn1)C(C)(C)C)C(O)=O

InChI Key: InChIKey=RDKANGIHVPYEGN-ZFXFEHJRSA-N

Data: 2 KI

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50511369   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Dopamine receptor D2L/neurotensin receptor NTS1 (Homo sapiens (Human))	BDBM50511369 (CHEMBL4436580) 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](N)CCCNC(=N)NC(=O)NCCCCc1cn(CCCNC(=O)CCCCCN2\C(=C\C=C\C=C\C3=[N+](C)c4ccc5c(cc(cc5c4C3(C)C)S(O)(=O)=O)S([O-])(=O)=O)C(C)(C)c3c2ccc2c(cc(cc32)S(O)(=O)=O)S(O)(=O)=O)nn1)C(C)(C)C)C(O)=O |r,c:81| Show InChI InChI=1S/C88H121N19O22S4/c1-52(2)45-65(82(115)116)99-80(113)76(86(3,4)5)100-78(111)64(46-53-30-32-55(108)33-31-53)98-79(112)68-26-21-44-107(68)81(114)63(25-20-39-94-83(90)91)97-77(110)62(89)24-19-40-95-84(92)101-85(117)96-38-17-16-23-54-51-105(103-102-54)42-22-41-93-73(109)29-15-12-18-43-106-67-37-35-59-61(48-57(131(121,122)123)50-70(59)133(127,128)129)75(67)88(8,9)72(106)28-14-11-13-27-71-87(6,7)74-60-47-56(130(118,119)120)49-69(132(124,125)126)58(60)34-36-66(74)104(71)10/h11,13-14,27-28,30-37,47-52,62-65,68,76H,12,15-26,29,38-46,89H2,1-10H3,(H18-,90,91,92,93,94,95,96,97,98,99,100,101,108,109,110,111,112,113,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129)/t62-,63-,64-,65-,68-,76+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Displacement of [3H]UR-MK300 from human NTS1R expressed in human HT-29 cells incubated for 2 hrs by scintillation counting method				ACS Med Chem Lett 11: 334-339 (2020) Article DOI: 10.1021/acsmedchemlett.9b00388
					More data for this Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1 (Homo sapiens (Human))	BDBM50511369 (CHEMBL4436580) 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](N)CCCNC(=N)NC(=O)NCCCCc1cn(CCCNC(=O)CCCCCN2\C(=C\C=C\C=C\C3=[N+](C)c4ccc5c(cc(cc5c4C3(C)C)S(O)(=O)=O)S([O-])(=O)=O)C(C)(C)c3c2ccc2c(cc(cc32)S(O)(=O)=O)S(O)(=O)=O)nn1)C(C)(C)C)C(O)=O |r,c:81| Show InChI InChI=1S/C88H121N19O22S4/c1-52(2)45-65(82(115)116)99-80(113)76(86(3,4)5)100-78(111)64(46-53-30-32-55(108)33-31-53)98-79(112)68-26-21-44-107(68)81(114)63(25-20-39-94-83(90)91)97-77(110)62(89)24-19-40-95-84(92)101-85(117)96-38-17-16-23-54-51-105(103-102-54)42-22-41-93-73(109)29-15-12-18-43-106-67-37-35-59-61(48-57(131(121,122)123)50-70(59)133(127,128)129)75(67)88(8,9)72(106)28-14-11-13-27-71-87(6,7)74-60-47-56(130(118,119)120)49-69(132(124,125)126)58(60)34-36-66(74)104(71)10/h11,13-14,27-28,30-37,47-52,62-65,68,76H,12,15-26,29,38-46,89H2,1-10H3,(H18-,90,91,92,93,94,95,96,97,98,99,100,101,108,109,110,111,112,113,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129)/t62-,63-,64-,65-,68-,76+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Displacement of [3H]UR-MK300 from human NTS1R expressed in human HT-29 cells incubated for 2 hrs by scintillation counting method				ACS Med Chem Lett 11: 334-339 (2020) Article DOI: 10.1021/acsmedchemlett.9b00388
					More data for this Ligand-Target Pair