BDBM50499067 CHEMBL4299479

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

InChI Key: InChIKey=IQKIYBUXSZWUTP-MHCDBONUSA-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 = 50499067   

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 (Homo sapiens (Human))	BDBM50499067 (CHEMBL4299479) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)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/C54H60F7N9O8/c1-29(2)19-42(50(76)68-43(24-34-27-63-41-8-5-4-7-39(34)41)49(75)64-26-33-20-35(53(56,57)58)25-36(21-33)54(59,60)61)69-51(77)45-9-6-18-70(45)52(78)44(23-32-10-14-37(55)15-11-32)67-46(72)28-65-47(73)30(3)66-48(74)40(62)22-31-12-16-38(71)17-13-31/h4-5,7-8,10-17,20-21,25,27,29-30,40,42-45,63,71H,6,9,18-19,22-24,26,28,62H2,1-3H3,(H,64,75)(H,65,73)(H,66,74)(H,67,72)(H,68,76)(H,69,77)/t30-,40-,42-,43-,44-,45-/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
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50499067 (CHEMBL4299479) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)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/C54H60F7N9O8/c1-29(2)19-42(50(76)68-43(24-34-27-63-41-8-5-4-7-39(34)41)49(75)64-26-33-20-35(53(56,57)58)25-36(21-33)54(59,60)61)69-51(77)45-9-6-18-70(45)52(78)44(23-32-10-14-37(55)15-11-32)67-46(72)28-65-47(73)30(3)66-48(74)40(62)22-31-12-16-38(71)17-13-31/h4-5,7-8,10-17,20-21,25,27,29-30,40,42-45,63,71H,6,9,18-19,22-24,26,28,62H2,1-3H3,(H,64,75)(H,65,73)(H,66,74)(H,67,72)(H,68,76)(H,69,77)/t30-,40-,42-,43-,44-,45-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.60	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
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50499067 (CHEMBL4299479) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)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/C54H60F7N9O8/c1-29(2)19-42(50(76)68-43(24-34-27-63-41-8-5-4-7-39(34)41)49(75)64-26-33-20-35(53(56,57)58)25-36(21-33)54(59,60)61)69-51(77)45-9-6-18-70(45)52(78)44(23-32-10-14-37(55)15-11-32)67-46(72)28-65-47(73)30(3)66-48(74)40(62)22-31-12-16-38(71)17-13-31/h4-5,7-8,10-17,20-21,25,27,29-30,40,42-45,63,71H,6,9,18-19,22-24,26,28,62H2,1-3H3,(H,64,75)(H,65,73)(H,66,74)(H,67,72)(H,68,76)(H,69,77)/t30-,40-,42-,43-,44-,45-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7	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))	BDBM50499067 (CHEMBL4299479) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)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/C54H60F7N9O8/c1-29(2)19-42(50(76)68-43(24-34-27-63-41-8-5-4-7-39(34)41)49(75)64-26-33-20-35(53(56,57)58)25-36(21-33)54(59,60)61)69-51(77)45-9-6-18-70(45)52(78)44(23-32-10-14-37(55)15-11-32)67-46(72)28-65-47(73)30(3)66-48(74)40(62)22-31-12-16-38(71)17-13-31/h4-5,7-8,10-17,20-21,25,27,29-30,40,42-45,63,71H,6,9,18-19,22-24,26,28,62H2,1-3H3,(H,64,75)(H,65,73)(H,66,74)(H,67,72)(H,68,76)(H,69,77)/t30-,40-,42-,43-,44-,45-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	34	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
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50499067 (CHEMBL4299479) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)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/C54H60F7N9O8/c1-29(2)19-42(50(76)68-43(24-34-27-63-41-8-5-4-7-39(34)41)49(75)64-26-33-20-35(53(56,57)58)25-36(21-33)54(59,60)61)69-51(77)45-9-6-18-70(45)52(78)44(23-32-10-14-37(55)15-11-32)67-46(72)28-65-47(73)30(3)66-48(74)40(62)22-31-12-16-38(71)17-13-31/h4-5,7-8,10-17,20-21,25,27,29-30,40,42-45,63,71H,6,9,18-19,22-24,26,28,62H2,1-3H3,(H,64,75)(H,65,73)(H,66,74)(H,67,72)(H,68,76)(H,69,77)/t30-,40-,42-,43-,44-,45-/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	15	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)	BDBM50499067 (CHEMBL4299479) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)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/C54H60F7N9O8/c1-29(2)19-42(50(76)68-43(24-34-27-63-41-8-5-4-7-39(34)41)49(75)64-26-33-20-35(53(56,57)58)25-36(21-33)54(59,60)61)69-51(77)45-9-6-18-70(45)52(78)44(23-32-10-14-37(55)15-11-32)67-46(72)28-65-47(73)30(3)66-48(74)40(62)22-31-12-16-38(71)17-13-31/h4-5,7-8,10-17,20-21,25,27,29-30,40,42-45,63,71H,6,9,18-19,22-24,26,28,62H2,1-3H3,(H,64,75)(H,65,73)(H,66,74)(H,67,72)(H,68,76)(H,69,77)/t30-,40-,42-,43-,44-,45-/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	12	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 (GUINEA PIG)	BDBM50499067 (CHEMBL4299479) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)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/C54H60F7N9O8/c1-29(2)19-42(50(76)68-43(24-34-27-63-41-8-5-4-7-39(34)41)49(75)64-26-33-20-35(53(56,57)58)25-36(21-33)54(59,60)61)69-51(77)45-9-6-18-70(45)52(78)44(23-32-10-14-37(55)15-11-32)67-46(72)28-65-47(73)30(3)66-48(74)40(62)22-31-12-16-38(71)17-13-31/h4-5,7-8,10-17,20-21,25,27,29-30,40,42-45,63,71H,6,9,18-19,22-24,26,28,62H2,1-3H3,(H,64,75)(H,65,73)(H,66,74)(H,67,72)(H,68,76)(H,69,77)/t30-,40-,42-,43-,44-,45-/m0/s1	UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	65	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
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50499067 (CHEMBL4299479) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)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/C54H60F7N9O8/c1-29(2)19-42(50(76)68-43(24-34-27-63-41-8-5-4-7-39(34)41)49(75)64-26-33-20-35(53(56,57)58)25-36(21-33)54(59,60)61)69-51(77)45-9-6-18-70(45)52(78)44(23-32-10-14-37(55)15-11-32)67-46(72)28-65-47(73)30(3)66-48(74)40(62)22-31-12-16-38(71)17-13-31/h4-5,7-8,10-17,20-21,25,27,29-30,40,42-45,63,71H,6,9,18-19,22-24,26,28,62H2,1-3H3,(H,64,75)(H,65,73)(H,66,74)(H,67,72)(H,68,76)(H,69,77)/t30-,40-,42-,43-,44-,45-/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	8.30	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