BDBM50304489 CHEMBL592969::H-Tyr-c[D-Cys-Gly-Phe-Nle-Pro-D-Cys]-Trp-NH-[3',5'-(CF3)2Bzl]

SMILES: CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1

InChI Key: InChIKey=CYKFSGXEZOAASR-KMWMRXANSA-N

Data: 5 KI  2 IC50  3 EC50

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 10 hits for monomerid = 50304489   

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
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50304489 (CHEMBL592969 | H-Tyr-c[D-Cys-Gly-Phe-Nle-Pro-D-Cys...) Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r| Show InChI InChI=1S/C57H64F6N10O9S2/c1-2-3-13-42-55(82)73-20-9-15-47(73)54(81)72-46(53(80)70-44(25-35-28-65-41-14-8-7-12-39(35)41)50(77)66-27-34-21-36(56(58,59)60)26-37(22-34)57(61,62)63)31-84-83-30-45(71-49(76)40(64)23-33-16-18-38(74)19-17-33)51(78)67-29-48(75)68-43(52(79)69-42)24-32-10-5-4-6-11-32/h4-8,10-12,14,16-19,21-22,26,28,40,42-47,65,74H,2-3,9,13,15,20,23-25,27,29-31,64H2,1H3,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,80)(H,71,76)(H,72,81)/t40-,42-,43-,44-,45+,46+,47-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.25	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]substance P from human NK1 receptor expressed in CHO cell membranes				Bioorg Med Chem 17: 7337-43 (2009) Article DOI: 10.1016/j.bmc.2009.08.035 BindingDB Entry DOI: 10.7270/Q2CJ8DK5
					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Rattus norvegicus (rat))	BDBM50304489 (CHEMBL592969 | H-Tyr-c[D-Cys-Gly-Phe-Nle-Pro-D-Cys...) Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r| Show InChI InChI=1S/C57H64F6N10O9S2/c1-2-3-13-42-55(82)73-20-9-15-47(73)54(81)72-46(53(80)70-44(25-35-28-65-41-14-8-7-12-39(35)41)50(77)66-27-34-21-36(56(58,59)60)26-37(22-34)57(61,62)63)31-84-83-30-45(71-49(76)40(64)23-33-16-18-38(74)19-17-33)51(78)67-29-48(75)68-43(52(79)69-42)24-32-10-5-4-6-11-32/h4-8,10-12,14,16-19,21-22,26,28,40,42-47,65,74H,2-3,9,13,15,20,23-25,27,29-31,64H2,1H3,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,80)(H,71,76)(H,72,81)/t40-,42-,43-,44-,45+,46+,47-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.10	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]substance P from rat NK1 receptor expressed in CHO cell membranes				Bioorg Med Chem 17: 7337-43 (2009) Article DOI: 10.1016/j.bmc.2009.08.035 BindingDB Entry DOI: 10.7270/Q2CJ8DK5
					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Rattus norvegicus (rat))	BDBM50304489 (CHEMBL592969 | H-Tyr-c[D-Cys-Gly-Phe-Nle-Pro-D-Cys...) Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r| Show InChI InChI=1S/C57H64F6N10O9S2/c1-2-3-13-42-55(82)73-20-9-15-47(73)54(81)72-46(53(80)70-44(25-35-28-65-41-14-8-7-12-39(35)41)50(77)66-27-34-21-36(56(58,59)60)26-37(22-34)57(61,62)63)31-84-83-30-45(71-49(76)40(64)23-33-16-18-38(74)19-17-33)51(78)67-29-48(75)68-43(52(79)69-42)24-32-10-5-4-6-11-32/h4-8,10-12,14,16-19,21-22,26,28,40,42-47,65,74H,2-3,9,13,15,20,23-25,27,29-31,64H2,1H3,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,80)(H,71,76)(H,72,81)/t40-,42-,43-,44-,45+,46+,47-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.10	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]substance P from rat NK1 receptor expressed in CHO cell membranes				Bioorg Med Chem 17: 7337-43 (2009) Article DOI: 10.1016/j.bmc.2009.08.035 BindingDB Entry DOI: 10.7270/Q2CJ8DK5
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50304489 (CHEMBL592969 | H-Tyr-c[D-Cys-Gly-Phe-Nle-Pro-D-Cys...) Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r| Show InChI InChI=1S/C57H64F6N10O9S2/c1-2-3-13-42-55(82)73-20-9-15-47(73)54(81)72-46(53(80)70-44(25-35-28-65-41-14-8-7-12-39(35)41)50(77)66-27-34-21-36(56(58,59)60)26-37(22-34)57(61,62)63)31-84-83-30-45(71-49(76)40(64)23-33-16-18-38(74)19-17-33)51(78)67-29-48(75)68-43(52(79)69-42)24-32-10-5-4-6-11-32/h4-8,10-12,14,16-19,21-22,26,28,40,42-47,65,74H,2-3,9,13,15,20,23-25,27,29-31,64H2,1H3,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,80)(H,71,76)(H,72,81)/t40-,42-,43-,44-,45+,46+,47-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	54	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 opioid receptor expressed in HN9.10 cells				Bioorg Med Chem 17: 7337-43 (2009) Article DOI: 10.1016/j.bmc.2009.08.035 BindingDB Entry DOI: 10.7270/Q2CJ8DK5
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50304489 (CHEMBL592969 | H-Tyr-c[D-Cys-Gly-Phe-Nle-Pro-D-Cys...) Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r| Show InChI InChI=1S/C57H64F6N10O9S2/c1-2-3-13-42-55(82)73-20-9-15-47(73)54(81)72-46(53(80)70-44(25-35-28-65-41-14-8-7-12-39(35)41)50(77)66-27-34-21-36(56(58,59)60)26-37(22-34)57(61,62)63)31-84-83-30-45(71-49(76)40(64)23-33-16-18-38(74)19-17-33)51(78)67-29-48(75)68-43(52(79)69-42)24-32-10-5-4-6-11-32/h4-8,10-12,14,16-19,21-22,26,28,40,42-47,65,74H,2-3,9,13,15,20,23-25,27,29-31,64H2,1H3,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,80)(H,71,76)(H,72,81)/t40-,42-,43-,44-,45+,46+,47-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	160	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 opioid receptor expressed in HN9.10 cells				Bioorg Med Chem 17: 7337-43 (2009) Article DOI: 10.1016/j.bmc.2009.08.035 BindingDB Entry DOI: 10.7270/Q2CJ8DK5
					More data for this Ligand-Target Pair
Delta-type opioid receptor (MOUSE)	BDBM50304489 (CHEMBL592969 | H-Tyr-c[D-Cys-Gly-Phe-Nle-Pro-D-Cys...) Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r| Show InChI InChI=1S/C57H64F6N10O9S2/c1-2-3-13-42-55(82)73-20-9-15-47(73)54(81)72-46(53(80)70-44(25-35-28-65-41-14-8-7-12-39(35)41)50(77)66-27-34-21-36(56(58,59)60)26-37(22-34)57(61,62)63)31-84-83-30-45(71-49(76)40(64)23-33-16-18-38(74)19-17-33)51(78)67-29-48(75)68-43(52(79)69-42)24-32-10-5-4-6-11-32/h4-8,10-12,14,16-19,21-22,26,28,40,42-47,65,74H,2-3,9,13,15,20,23-25,27,29-31,64H2,1H3,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,80)(H,71,76)(H,72,81)/t40-,42-,43-,44-,45+,46+,47-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated contraction				Bioorg Med Chem 17: 7337-43 (2009) Article DOI: 10.1016/j.bmc.2009.08.035 BindingDB Entry DOI: 10.7270/Q2CJ8DK5
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50304489 (CHEMBL592969 | H-Tyr-c[D-Cys-Gly-Phe-Nle-Pro-D-Cys...) Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r| Show InChI InChI=1S/C57H64F6N10O9S2/c1-2-3-13-42-55(82)73-20-9-15-47(73)54(81)72-46(53(80)70-44(25-35-28-65-41-14-8-7-12-39(35)41)50(77)66-27-34-21-36(56(58,59)60)26-37(22-34)57(61,62)63)31-84-83-30-45(71-49(76)40(64)23-33-16-18-38(74)19-17-33)51(78)67-29-48(75)68-43(52(79)69-42)24-32-10-5-4-6-11-32/h4-8,10-12,14,16-19,21-22,26,28,40,42-47,65,74H,2-3,9,13,15,20,23-25,27,29-31,64H2,1H3,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,80)(H,71,76)(H,72,81)/t40-,42-,43-,44-,45+,46+,47-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	22	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Agonist activity at rat mu opioid receptor expressed in HN9.10 cells assessed as stimulation of [35S]GTPgammaS binding				Bioorg Med Chem 17: 7337-43 (2009) Article DOI: 10.1016/j.bmc.2009.08.035 BindingDB Entry DOI: 10.7270/Q2CJ8DK5
					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50304489 (CHEMBL592969 | H-Tyr-c[D-Cys-Gly-Phe-Nle-Pro-D-Cys...) Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r| Show InChI InChI=1S/C57H64F6N10O9S2/c1-2-3-13-42-55(82)73-20-9-15-47(73)54(81)72-46(53(80)70-44(25-35-28-65-41-14-8-7-12-39(35)41)50(77)66-27-34-21-36(56(58,59)60)26-37(22-34)57(61,62)63)31-84-83-30-45(71-49(76)40(64)23-33-16-18-38(74)19-17-33)51(78)67-29-48(75)68-43(52(79)69-42)24-32-10-5-4-6-11-32/h4-8,10-12,14,16-19,21-22,26,28,40,42-47,65,74H,2-3,9,13,15,20,23-25,27,29-31,64H2,1H3,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,80)(H,71,76)(H,72,81)/t40-,42-,43-,44-,45+,46+,47-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.490	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 human NK1 receptor expressed in CHO cell membranes				Bioorg Med Chem 17: 7337-43 (2009) Article DOI: 10.1016/j.bmc.2009.08.035 BindingDB Entry DOI: 10.7270/Q2CJ8DK5
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50304489 (CHEMBL592969 | H-Tyr-c[D-Cys-Gly-Phe-Nle-Pro-D-Cys...) Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r| Show InChI InChI=1S/C57H64F6N10O9S2/c1-2-3-13-42-55(82)73-20-9-15-47(73)54(81)72-46(53(80)70-44(25-35-28-65-41-14-8-7-12-39(35)41)50(77)66-27-34-21-36(56(58,59)60)26-37(22-34)57(61,62)63)31-84-83-30-45(71-49(76)40(64)23-33-16-18-38(74)19-17-33)51(78)67-29-48(75)68-43(52(79)69-42)24-32-10-5-4-6-11-32/h4-8,10-12,14,16-19,21-22,26,28,40,42-47,65,74H,2-3,9,13,15,20,23-25,27,29-31,64H2,1H3,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,80)(H,71,76)(H,72,81)/t40-,42-,43-,44-,45+,46+,47-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	22	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Agonist activity at rat mu opioid receptor expressed in HN9.10 cells assessed as stimulation of [35S]GTPgammaS binding				Bioorg Med Chem 17: 7337-43 (2009) Article DOI: 10.1016/j.bmc.2009.08.035 BindingDB Entry DOI: 10.7270/Q2CJ8DK5
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50304489 (CHEMBL592969 | H-Tyr-c[D-Cys-Gly-Phe-Nle-Pro-D-Cys...) Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r| Show InChI InChI=1S/C57H64F6N10O9S2/c1-2-3-13-42-55(82)73-20-9-15-47(73)54(81)72-46(53(80)70-44(25-35-28-65-41-14-8-7-12-39(35)41)50(77)66-27-34-21-36(56(58,59)60)26-37(22-34)57(61,62)63)31-84-83-30-45(71-49(76)40(64)23-33-16-18-38(74)19-17-33)51(78)67-29-48(75)68-43(52(79)69-42)24-32-10-5-4-6-11-32/h4-8,10-12,14,16-19,21-22,26,28,40,42-47,65,74H,2-3,9,13,15,20,23-25,27,29-31,64H2,1H3,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,80)(H,71,76)(H,72,81)/t40-,42-,43-,44-,45+,46+,47-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	13	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Agonist activity at human delta opioid receptor expressed in HN9.10 cells assessed as stimulation of [35S]GTPgammaS binding				Bioorg Med Chem 17: 7337-43 (2009) Article DOI: 10.1016/j.bmc.2009.08.035 BindingDB Entry DOI: 10.7270/Q2CJ8DK5
					More data for this Ligand-Target Pair