BDBM50121663 CHEMBL3616880

SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C2CCCCC2CC1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O

InChI Key: InChIKey=NVXLMOYGLXOHMT-ZYXOGHOBSA-N

Data: 3 KI  2 IC50

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 5 hits for monomerid = 50121663   

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
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50121663 (CHEMBL3616880) Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C2CCCCC2CC1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C91H123N23O18S/c92-61(41-54-31-33-58(116)34-32-54)83(126)110-38-14-29-70(110)81(124)108-66(43-53-19-5-2-6-20-53)78(121)107-65(42-52-17-3-1-4-18-52)77(120)104-62(25-11-35-99-89(93)94)76(119)105-63(26-12-36-100-90(95)96)84(127)111-39-15-30-71(111)86(129)113-50-59(117)46-72(113)80(123)102-48-75(118)103-67(47-60-24-16-40-133-60)79(122)109-68(51-115)85(128)112-49-57-23-8-7-21-55(57)44-74(112)87(130)114-69-28-10-9-22-56(69)45-73(114)82(125)106-64(88(131)132)27-13-37-101-91(97)98/h1-8,16-21,23-24,31-34,40,56,59,61-74,115-117H,9-15,22,25-30,35-39,41-51,92H2,(H,102,123)(H,103,118)(H,104,120)(H,105,119)(H,106,125)(H,107,121)(H,108,124)(H,109,122)(H,131,132)(H4,93,94,99)(H4,95,96,100)(H4,97,98,101)/t56?,59?,61-,62+,63-,64-,65-,66-,67?,68-,69?,70-,71-,72?,73?,74+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from rat mu opiod receptor				Bioorg Med Chem Lett 25: 4148-52 (2015) BindingDB Entry DOI: 10.7270/Q22809CN
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50121663 (CHEMBL3616880) Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C2CCCCC2CC1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C91H123N23O18S/c92-61(41-54-31-33-58(116)34-32-54)83(126)110-38-14-29-70(110)81(124)108-66(43-53-19-5-2-6-20-53)78(121)107-65(42-52-17-3-1-4-18-52)77(120)104-62(25-11-35-99-89(93)94)76(119)105-63(26-12-36-100-90(95)96)84(127)111-39-15-30-71(111)86(129)113-50-59(117)46-72(113)80(123)102-48-75(118)103-67(47-60-24-16-40-133-60)79(122)109-68(51-115)85(128)112-49-57-23-8-7-21-55(57)44-74(112)87(130)114-69-28-10-9-22-56(69)45-73(114)82(125)106-64(88(131)132)27-13-37-101-91(97)98/h1-8,16-21,23-24,31-34,40,56,59,61-74,115-117H,9-15,22,25-30,35-39,41-51,92H2,(H,102,123)(H,103,118)(H,104,120)(H,105,119)(H,106,125)(H,107,121)(H,108,124)(H,109,122)(H,131,132)(H4,93,94,99)(H4,95,96,100)(H4,97,98,101)/t56?,59?,61-,62+,63-,64-,65-,66-,67?,68-,69?,70-,71-,72?,73?,74+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Displacement of [3H]DPDPE from human delta opiod receptor				Bioorg Med Chem Lett 25: 4148-52 (2015) BindingDB Entry DOI: 10.7270/Q22809CN
					More data for this Ligand-Target Pair
BDKRB2 (RAT)	BDBM50121663 (CHEMBL3616880) Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C2CCCCC2CC1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C91H123N23O18S/c92-61(41-54-31-33-58(116)34-32-54)83(126)110-38-14-29-70(110)81(124)108-66(43-53-19-5-2-6-20-53)78(121)107-65(42-52-17-3-1-4-18-52)77(120)104-62(25-11-35-99-89(93)94)76(119)105-63(26-12-36-100-90(95)96)84(127)111-39-15-30-71(111)86(129)113-50-59(117)46-72(113)80(123)102-48-75(118)103-67(47-60-24-16-40-133-60)79(122)109-68(51-115)85(128)112-49-57-23-8-7-21-55(57)44-74(112)87(130)114-69-28-10-9-22-56(69)45-73(114)82(125)106-64(88(131)132)27-13-37-101-91(97)98/h1-8,16-21,23-24,31-34,40,56,59,61-74,115-117H,9-15,22,25-30,35-39,41-51,92H2,(H,102,123)(H,103,118)(H,104,120)(H,105,119)(H,106,125)(H,107,121)(H,108,124)(H,109,122)(H,131,132)(H4,93,94,99)(H4,95,96,100)(H4,97,98,101)/t56?,59?,61-,62+,63-,64-,65-,66-,67?,68-,69?,70-,71-,72?,73?,74+/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Displacement of [3H]BK from B2R in rat brain membranes by liquid scintillation counting in based radioligand competition assay				Bioorg Med Chem Lett 25: 4148-52 (2015) BindingDB Entry DOI: 10.7270/Q22809CN
					More data for this Ligand-Target Pair
Bradykinin B2 receptor (Cavia porcellus)	BDBM50121663 (CHEMBL3616880) Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C2CCCCC2CC1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C91H123N23O18S/c92-61(41-54-31-33-58(116)34-32-54)83(126)110-38-14-29-70(110)81(124)108-66(43-53-19-5-2-6-20-53)78(121)107-65(42-52-17-3-1-4-18-52)77(120)104-62(25-11-35-99-89(93)94)76(119)105-63(26-12-36-100-90(95)96)84(127)111-39-15-30-71(111)86(129)113-50-59(117)46-72(113)80(123)102-48-75(118)103-67(47-60-24-16-40-133-60)79(122)109-68(51-115)85(128)112-49-57-23-8-7-21-55(57)44-74(112)87(130)114-69-28-10-9-22-56(69)45-73(114)82(125)106-64(88(131)132)27-13-37-101-91(97)98/h1-8,16-21,23-24,31-34,40,56,59,61-74,115-117H,9-15,22,25-30,35-39,41-51,92H2,(H,102,123)(H,103,118)(H,104,120)(H,105,119)(H,106,125)(H,107,121)(H,108,124)(H,109,122)(H,131,132)(H4,93,94,99)(H4,95,96,100)(H4,97,98,101)/t56?,59?,61-,62+,63-,64-,65-,66-,67?,68-,69?,70-,71-,72?,73?,74+/m0/s1	MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Antagonist activity against B2R in Hartley guinea pig ileum assessed as reduction in electrically-induced response				Bioorg Med Chem Lett 25: 4148-52 (2015) BindingDB Entry DOI: 10.7270/Q22809CN
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50121663 (CHEMBL3616880) Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C2CCCCC2CC1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C91H123N23O18S/c92-61(41-54-31-33-58(116)34-32-54)83(126)110-38-14-29-70(110)81(124)108-66(43-53-19-5-2-6-20-53)78(121)107-65(42-52-17-3-1-4-18-52)77(120)104-62(25-11-35-99-89(93)94)76(119)105-63(26-12-36-100-90(95)96)84(127)111-39-15-30-71(111)86(129)113-50-59(117)46-72(113)80(123)102-48-75(118)103-67(47-60-24-16-40-133-60)79(122)109-68(51-115)85(128)112-49-57-23-8-7-21-55(57)44-74(112)87(130)114-69-28-10-9-22-56(69)45-73(114)82(125)106-64(88(131)132)27-13-37-101-91(97)98/h1-8,16-21,23-24,31-34,40,56,59,61-74,115-117H,9-15,22,25-30,35-39,41-51,92H2,(H,102,123)(H,103,118)(H,104,120)(H,105,119)(H,106,125)(H,107,121)(H,108,124)(H,109,122)(H,131,132)(H4,93,94,99)(H4,95,96,100)(H4,97,98,101)/t56?,59?,61-,62+,63-,64-,65-,66-,67?,68-,69?,70-,71-,72?,73?,74+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.07E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from rat mu opiod receptor				Bioorg Med Chem Lett 25: 4148-52 (2015) BindingDB Entry DOI: 10.7270/Q22809CN
					More data for this Ligand-Target Pair