BDBM50499069 CHEMBL4299390

SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)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=UQHGZONWCQCFEK-WYLKAJGDSA-N

Data: 4 KI  6 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 10 hits for monomerid = 50499069   

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
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50499069 (CHEMBL4299390) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)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/C56H65F6N9O8/c1-30(2)18-44(52(77)69-45(24-36-28-64-43-15-10-9-14-40(36)43)51(76)65-27-35-21-37(55(57,58)59)25-38(22-35)56(60,61)62)70-53(78)47-16-11-17-71(47)54(79)46(23-34-12-7-6-8-13-34)68-48(73)29-66-49(74)33(5)67-50(75)42(63)26-41-31(3)19-39(72)20-32(41)4/h6-10,12-15,19-22,25,28,30,33,42,44-47,64,72H,11,16-18,23-24,26-27,29,63H2,1-5H3,(H,65,76)(H,66,74)(H,67,75)(H,68,73)(H,69,77)(H,70,78)/t33-,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	1	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 (Homo sapiens (Human))	BDBM50499069 (CHEMBL4299390) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)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/C56H65F6N9O8/c1-30(2)18-44(52(77)69-45(24-36-28-64-43-15-10-9-14-40(36)43)51(76)65-27-35-21-37(55(57,58)59)25-38(22-35)56(60,61)62)70-53(78)47-16-11-17-71(47)54(79)46(23-34-12-7-6-8-13-34)68-48(73)29-66-49(74)33(5)67-50(75)42(63)26-41-31(3)19-39(72)20-32(41)4/h6-10,12-15,19-22,25,28,30,33,42,44-47,64,72H,11,16-18,23-24,26-27,29,63H2,1-5H3,(H,65,76)(H,66,74)(H,67,75)(H,68,73)(H,69,77)(H,70,78)/t33-,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	1.40	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))	BDBM50499069 (CHEMBL4299390) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)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/C56H65F6N9O8/c1-30(2)18-44(52(77)69-45(24-36-28-64-43-15-10-9-14-40(36)43)51(76)65-27-35-21-37(55(57,58)59)25-38(22-35)56(60,61)62)70-53(78)47-16-11-17-71(47)54(79)46(23-34-12-7-6-8-13-34)68-48(73)29-66-49(74)33(5)67-50(75)42(63)26-41-31(3)19-39(72)20-32(41)4/h6-10,12-15,19-22,25,28,30,33,42,44-47,64,72H,11,16-18,23-24,26-27,29,63H2,1-5H3,(H,65,76)(H,66,74)(H,67,75)(H,68,73)(H,69,77)(H,70,78)/t33-,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	3	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
Neurokinin 1 receptor (Rattus norvegicus (rat))	BDBM50499069 (CHEMBL4299390) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)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/C56H65F6N9O8/c1-30(2)18-44(52(77)69-45(24-36-28-64-43-15-10-9-14-40(36)43)51(76)65-27-35-21-37(55(57,58)59)25-38(22-35)56(60,61)62)70-53(78)47-16-11-17-71(47)54(79)46(23-34-12-7-6-8-13-34)68-48(73)29-66-49(74)33(5)67-50(75)42(63)26-41-31(3)19-39(72)20-32(41)4/h6-10,12-15,19-22,25,28,30,33,42,44-47,64,72H,11,16-18,23-24,26-27,29,63H2,1-5H3,(H,65,76)(H,66,74)(H,67,75)(H,68,73)(H,69,77)(H,70,78)/t33-,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	27	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)	BDBM50499069 (CHEMBL4299390) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)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/C56H65F6N9O8/c1-30(2)18-44(52(77)69-45(24-36-28-64-43-15-10-9-14-40(36)43)51(76)65-27-35-21-37(55(57,58)59)25-38(22-35)56(60,61)62)70-53(78)47-16-11-17-71(47)54(79)46(23-34-12-7-6-8-13-34)68-48(73)29-66-49(74)33(5)67-50(75)42(63)26-41-31(3)19-39(72)20-32(41)4/h6-10,12-15,19-22,25,28,30,33,42,44-47,64,72H,11,16-18,23-24,26-27,29,63H2,1-5H3,(H,65,76)(H,66,74)(H,67,75)(H,68,73)(H,69,77)(H,70,78)/t33-,42-,44-,45-,46-,47-/m0/s1	UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	81	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
Opioid receptors; mu and delta (MOUSE)	BDBM50499069 (CHEMBL4299390) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)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/C56H65F6N9O8/c1-30(2)18-44(52(77)69-45(24-36-28-64-43-15-10-9-14-40(36)43)51(76)65-27-35-21-37(55(57,58)59)25-38(22-35)56(60,61)62)70-53(78)47-16-11-17-71(47)54(79)46(23-34-12-7-6-8-13-34)68-48(73)29-66-49(74)33(5)67-50(75)42(63)26-41-31(3)19-39(72)20-32(41)4/h6-10,12-15,19-22,25,28,30,33,42,44-47,64,72H,11,16-18,23-24,26-27,29,63H2,1-5H3,(H,65,76)(H,66,74)(H,67,75)(H,68,73)(H,69,77)(H,70,78)/t33-,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	3.10	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
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50499069 (CHEMBL4299390) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)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/C56H65F6N9O8/c1-30(2)18-44(52(77)69-45(24-36-28-64-43-15-10-9-14-40(36)43)51(76)65-27-35-21-37(55(57,58)59)25-38(22-35)56(60,61)62)70-53(78)47-16-11-17-71(47)54(79)46(23-34-12-7-6-8-13-34)68-48(73)29-66-49(74)33(5)67-50(75)42(63)26-41-31(3)19-39(72)20-32(41)4/h6-10,12-15,19-22,25,28,30,33,42,44-47,64,72H,11,16-18,23-24,26-27,29,63H2,1-5H3,(H,65,76)(H,66,74)(H,67,75)(H,68,73)(H,69,77)(H,70,78)/t33-,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	2.20	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
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50499069 (CHEMBL4299390) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)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/C56H65F6N9O8/c1-30(2)18-44(52(77)69-45(24-36-28-64-43-15-10-9-14-40(36)43)51(76)65-27-35-21-37(55(57,58)59)25-38(22-35)56(60,61)62)70-53(78)47-16-11-17-71(47)54(79)46(23-34-12-7-6-8-13-34)68-48(73)29-66-49(74)33(5)67-50(75)42(63)26-41-31(3)19-39(72)20-32(41)4/h6-10,12-15,19-22,25,28,30,33,42,44-47,64,72H,11,16-18,23-24,26-27,29,63H2,1-5H3,(H,65,76)(H,66,74)(H,67,75)(H,68,73)(H,69,77)(H,70,78)/t33-,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	46	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 (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation by bi...				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))	BDBM50499069 (CHEMBL4299390) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)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/C56H65F6N9O8/c1-30(2)18-44(52(77)69-45(24-36-28-64-43-15-10-9-14-40(36)43)51(76)65-27-35-21-37(55(57,58)59)25-38(22-35)56(60,61)62)70-53(78)47-16-11-17-71(47)54(79)46(23-34-12-7-6-8-13-34)68-48(73)29-66-49(74)33(5)67-50(75)42(63)26-41-31(3)19-39(72)20-32(41)4/h6-10,12-15,19-22,25,28,30,33,42,44-47,64,72H,11,16-18,23-24,26-27,29,63H2,1-5H3,(H,65,76)(H,66,74)(H,67,75)(H,68,73)(H,69,77)(H,70,78)/t33-,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	2.30	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))	BDBM50499069 (CHEMBL4299390) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)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/C56H65F6N9O8/c1-30(2)18-44(52(77)69-45(24-36-28-64-43-15-10-9-14-40(36)43)51(76)65-27-35-21-37(55(57,58)59)25-38(22-35)56(60,61)62)70-53(78)47-16-11-17-71(47)54(79)46(23-34-12-7-6-8-13-34)68-48(73)29-66-49(74)33(5)67-50(75)42(63)26-41-31(3)19-39(72)20-32(41)4/h6-10,12-15,19-22,25,28,30,33,42,44-47,64,72H,11,16-18,23-24,26-27,29,63H2,1-5H3,(H,65,76)(H,66,74)(H,67,75)(H,68,73)(H,69,77)(H,70,78)/t33-,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	7.20	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Agonist activity at delta receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation by biolum...				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