BDBM50499064 CHEMBL4299483

SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI Key: InChIKey=VAQZSLXHGCOMAT-OLBHHIGCSA-N

Data: 4 KI  4 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 8 hits for monomerid = 50499064   

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))	BDBM50499064 (CHEMBL4299483) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)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/C56H64ClF6N9O8/c1-29(2)17-44(52(78)70-45(23-35-27-65-43-10-7-6-9-40(35)43)51(77)66-26-34-20-36(55(58,59)60)24-37(21-34)56(61,62)63)71-53(79)47-11-8-16-72(47)54(80)46(22-33-12-14-38(57)15-13-33)69-48(74)28-67-49(75)32(5)68-50(76)42(64)25-41-30(3)18-39(73)19-31(41)4/h6-7,9-10,12-15,18-21,24,27,29,32,42,44-47,65,73H,8,11,16-17,22-23,25-26,28,64H2,1-5H3,(H,66,77)(H,67,75)(H,68,76)(H,69,74)(H,70,78)(H,71,79)/t32-,42-,44-,45-,46-,47-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.90	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]SP from recombinant human neurokinin-1 receptor expressed in CHO cells incubated for 20 mins by liquid scintillation counting				J Med Chem 58: 8573-83 (2015) Article DOI: 10.1021/acs.jmedchem.5b01170 BindingDB Entry DOI: 10.7270/Q2VT1W34
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50499064 (CHEMBL4299483) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)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/C56H64ClF6N9O8/c1-29(2)17-44(52(78)70-45(23-35-27-65-43-10-7-6-9-40(35)43)51(77)66-26-34-20-36(55(58,59)60)24-37(21-34)56(61,62)63)71-53(79)47-11-8-16-72(47)54(80)46(22-33-12-14-38(57)15-13-33)69-48(74)28-67-49(75)32(5)68-50(76)42(64)25-41-30(3)18-39(73)19-31(41)4/h6-7,9-10,12-15,18-21,24,27,29,32,42,44-47,65,73H,8,11,16-17,22-23,25-26,28,64H2,1-5H3,(H,66,77)(H,67,75)(H,68,76)(H,69,74)(H,70,78)(H,71,79)/t32-,42-,44-,45-,46-,47-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	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 Binding affinity to mu opioid receptor (unknown origin)				J Med Chem 58: 8573-83 (2015) Article DOI: 10.1021/acs.jmedchem.5b01170 BindingDB Entry DOI: 10.7270/Q2VT1W34
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50499064 (CHEMBL4299483) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)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/C56H64ClF6N9O8/c1-29(2)17-44(52(78)70-45(23-35-27-65-43-10-7-6-9-40(35)43)51(77)66-26-34-20-36(55(58,59)60)24-37(21-34)56(61,62)63)71-53(79)47-11-8-16-72(47)54(80)46(22-33-12-14-38(57)15-13-33)69-48(74)28-67-49(75)32(5)68-50(76)42(64)25-41-30(3)18-39(73)19-31(41)4/h6-7,9-10,12-15,18-21,24,27,29,32,42,44-47,65,73H,8,11,16-17,22-23,25-26,28,64H2,1-5H3,(H,66,77)(H,67,75)(H,68,76)(H,69,74)(H,70,78)(H,71,79)/t32-,42-,44-,45-,46-,47-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity to delta opioid receptor (unknown origin)				J Med Chem 58: 8573-83 (2015) Article DOI: 10.1021/acs.jmedchem.5b01170 BindingDB Entry DOI: 10.7270/Q2VT1W34
					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Rattus norvegicus (rat))	BDBM50499064 (CHEMBL4299483) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)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/C56H64ClF6N9O8/c1-29(2)17-44(52(78)70-45(23-35-27-65-43-10-7-6-9-40(35)43)51(77)66-26-34-20-36(55(58,59)60)24-37(21-34)56(61,62)63)71-53(79)47-11-8-16-72(47)54(80)46(22-33-12-14-38(57)15-13-33)69-48(74)28-67-49(75)32(5)68-50(76)42(64)25-41-30(3)18-39(73)19-31(41)4/h6-7,9-10,12-15,18-21,24,27,29,32,42,44-47,65,73H,8,11,16-17,22-23,25-26,28,64H2,1-5H3,(H,66,77)(H,67,75)(H,68,76)(H,69,74)(H,70,78)(H,71,79)/t32-,42-,44-,45-,46-,47-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	26	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]SP from rat neurokinin-1 receptor expressed in CHO cells incubated for 20 mins by liquid scintillation counting				J Med Chem 58: 8573-83 (2015) Article DOI: 10.1021/acs.jmedchem.5b01170 BindingDB Entry DOI: 10.7270/Q2VT1W34
					More data for this Ligand-Target Pair
Mu-type opioid receptor (GUINEA PIG)	BDBM50499064 (CHEMBL4299483) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)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/C56H64ClF6N9O8/c1-29(2)17-44(52(78)70-45(23-35-27-65-43-10-7-6-9-40(35)43)51(77)66-26-34-20-36(55(58,59)60)24-37(21-34)56(61,62)63)71-53(79)47-11-8-16-72(47)54(80)46(22-33-12-14-38(57)15-13-33)69-48(74)28-67-49(75)32(5)68-50(76)42(64)25-41-30(3)18-39(73)19-31(41)4/h6-7,9-10,12-15,18-21,24,27,29,32,42,44-47,65,73H,8,11,16-17,22-23,25-26,28,64H2,1-5H3,(H,66,77)(H,67,75)(H,68,76)(H,69,74)(H,70,78)(H,71,79)/t32-,42-,44-,45-,46-,47-/m0/s1	UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	166	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Agonist activity at mu opioid receptor in Hartley guniea pig isolated ileum assessed as inhibition of electrically-stimulated muscle contraction				J Med Chem 58: 8573-83 (2015) Article DOI: 10.1021/acs.jmedchem.5b01170 BindingDB Entry DOI: 10.7270/Q2VT1W34
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50499064 (CHEMBL4299483) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)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/C56H64ClF6N9O8/c1-29(2)17-44(52(78)70-45(23-35-27-65-43-10-7-6-9-40(35)43)51(77)66-26-34-20-36(55(58,59)60)24-37(21-34)56(61,62)63)71-53(79)47-11-8-16-72(47)54(80)46(22-33-12-14-38(57)15-13-33)69-48(74)28-67-49(75)32(5)68-50(76)42(64)25-41-30(3)18-39(73)19-31(41)4/h6-7,9-10,12-15,18-21,24,27,29,32,42,44-47,65,73H,8,11,16-17,22-23,25-26,28,64H2,1-5H3,(H,66,77)(H,67,75)(H,68,76)(H,69,74)(H,70,78)(H,71,79)/t32-,42-,44-,45-,46-,47-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.5	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity to delta opioid receptor (unknown origin)				J Med Chem 58: 8573-83 (2015) Article DOI: 10.1021/acs.jmedchem.5b01170 BindingDB Entry DOI: 10.7270/Q2VT1W34
					More data for this Ligand-Target Pair
Opioid receptors; mu and delta (MOUSE)	BDBM50499064 (CHEMBL4299483) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)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/C56H64ClF6N9O8/c1-29(2)17-44(52(78)70-45(23-35-27-65-43-10-7-6-9-40(35)43)51(77)66-26-34-20-36(55(58,59)60)24-37(21-34)56(61,62)63)71-53(79)47-11-8-16-72(47)54(80)46(22-33-12-14-38(57)15-13-33)69-48(74)28-67-49(75)32(5)68-50(76)42(64)25-41-30(3)18-39(73)19-31(41)4/h6-7,9-10,12-15,18-21,24,27,29,32,42,44-47,65,73H,8,11,16-17,22-23,25-26,28,64H2,1-5H3,(H,66,77)(H,67,75)(H,68,76)(H,69,74)(H,70,78)(H,71,79)/t32-,42-,44-,45-,46-,47-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	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 Agonist activity at delta opioid receptor in ICR mouse isolated vas deferens assessed as inhibition of electrically-stimulated muscle contraction				J Med Chem 58: 8573-83 (2015) Article DOI: 10.1021/acs.jmedchem.5b01170 BindingDB Entry DOI: 10.7270/Q2VT1W34
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50499064 (CHEMBL4299483) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)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/C56H64ClF6N9O8/c1-29(2)17-44(52(78)70-45(23-35-27-65-43-10-7-6-9-40(35)43)51(77)66-26-34-20-36(55(58,59)60)24-37(21-34)56(61,62)63)71-53(79)47-11-8-16-72(47)54(80)46(22-33-12-14-38(57)15-13-33)69-48(74)28-67-49(75)32(5)68-50(76)42(64)25-41-30(3)18-39(73)19-31(41)4/h6-7,9-10,12-15,18-21,24,27,29,32,42,44-47,65,73H,8,11,16-17,22-23,25-26,28,64H2,1-5H3,(H,66,77)(H,67,75)(H,68,76)(H,69,74)(H,70,78)(H,71,79)/t32-,42-,44-,45-,46-,47-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.70	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity to mu opioid receptor (unknown origin)				J Med Chem 58: 8573-83 (2015) Article DOI: 10.1021/acs.jmedchem.5b01170 BindingDB Entry DOI: 10.7270/Q2VT1W34
					More data for this Ligand-Target Pair