BDBM50155797 CHEMBL3780818

SMILES: CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)[C@@H]1CCN(C[C@H]1c1ccccc1)C(=O)C[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C

InChI Key: InChIKey=VTWPYQOXXLXWJD-OXSQTJFYSA-N

Data: 4 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 6 hits for monomerid = 50155797   

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))	BDBM50155797 (CHEMBL3780818) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)[C@@H]1CCN(C[C@H]1c1ccccc1)C(=O)C[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r| Show InChI InChI=1S/C55H70F6N10O6/c1-33-23-41(72)24-34(2)43(33)30-45(63)49(74)68-46(18-12-21-66-53(64)65)50(75)69-47(27-35-13-6-4-7-14-35)51(76)67-40(17-10-11-20-62)29-48(73)71-22-19-42(44(32-71)37-15-8-5-9-16-37)52(77)70(3)31-36-25-38(54(56,57)58)28-39(26-36)55(59,60)61/h4-9,13-16,23-26,28,40,42,44-47,72H,10-12,17-22,27,29-32,62-63H2,1-3H3,(H,67,76)(H,68,74)(H,69,75)(H4,64,65,66)/t40-,42+,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	PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Brussel Curated by ChEMBL					Assay Description Displacement of [3H]SP from human NK1 receptor transfected in CHO cells by liquid scintillation counting method				ACS Med Chem Lett 6: 1209-14 (2015) BindingDB Entry DOI: 10.7270/Q2VH5QQJ
					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50155797 (CHEMBL3780818) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)[C@@H]1CCN(C[C@H]1c1ccccc1)C(=O)C[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r| Show InChI InChI=1S/C55H70F6N10O6/c1-33-23-41(72)24-34(2)43(33)30-45(63)49(74)68-46(18-12-21-66-53(64)65)50(75)69-47(27-35-13-6-4-7-14-35)51(76)67-40(17-10-11-20-62)29-48(73)71-22-19-42(44(32-71)37-15-8-5-9-16-37)52(77)70(3)31-36-25-38(54(56,57)58)28-39(26-36)55(59,60)61/h4-9,13-16,23-26,28,40,42,44-47,72H,10-12,17-22,27,29-32,62-63H2,1-3H3,(H,67,76)(H,68,74)(H,69,75)(H4,64,65,66)/t40-,42+,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	PubMed	8.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Brussel Curated by ChEMBL					Assay Description Antagonist activity against human NK1 receptor expressed in CHO-K1 cells by aequorin luminescence assay based Schild's plot analysis				ACS Med Chem Lett 6: 1209-14 (2015) BindingDB Entry DOI: 10.7270/Q2VH5QQJ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50155797 (CHEMBL3780818) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)[C@@H]1CCN(C[C@H]1c1ccccc1)C(=O)C[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r| Show InChI InChI=1S/C55H70F6N10O6/c1-33-23-41(72)24-34(2)43(33)30-45(63)49(74)68-46(18-12-21-66-53(64)65)50(75)69-47(27-35-13-6-4-7-14-35)51(76)67-40(17-10-11-20-62)29-48(73)71-22-19-42(44(32-71)37-15-8-5-9-16-37)52(77)70(3)31-36-25-38(54(56,57)58)28-39(26-36)55(59,60)61/h4-9,13-16,23-26,28,40,42,44-47,72H,10-12,17-22,27,29-32,62-63H2,1-3H3,(H,67,76)(H,68,74)(H,69,75)(H4,64,65,66)/t40-,42+,44-,45-,46+,47-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Brussel Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 2 hrs				ACS Med Chem Lett 6: 1209-14 (2015) BindingDB Entry DOI: 10.7270/Q2VH5QQJ
					More data for this Ligand-Target Pair
Opioid receptors; mu & delta (Rattus norvegicus (rat))	BDBM50155797 (CHEMBL3780818) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)[C@@H]1CCN(C[C@H]1c1ccccc1)C(=O)C[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r| Show InChI InChI=1S/C55H70F6N10O6/c1-33-23-41(72)24-34(2)43(33)30-45(63)49(74)68-46(18-12-21-66-53(64)65)50(75)69-47(27-35-13-6-4-7-14-35)51(76)67-40(17-10-11-20-62)29-48(73)71-22-19-42(44(32-71)37-15-8-5-9-16-37)52(77)70(3)31-36-25-38(54(56,57)58)28-39(26-36)55(59,60)61/h4-9,13-16,23-26,28,40,42,44-47,72H,10-12,17-22,27,29-32,62-63H2,1-3H3,(H,67,76)(H,68,74)(H,69,75)(H4,64,65,66)/t40-,42+,44-,45-,46+,47-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Brussel Curated by ChEMBL					Assay Description Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane after 2 hrs				ACS Med Chem Lett 6: 1209-14 (2015) BindingDB Entry DOI: 10.7270/Q2VH5QQJ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (GUINEA PIG)	BDBM50155797 (CHEMBL3780818) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)[C@@H]1CCN(C[C@H]1c1ccccc1)C(=O)C[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r| Show InChI InChI=1S/C55H70F6N10O6/c1-33-23-41(72)24-34(2)43(33)30-45(63)49(74)68-46(18-12-21-66-53(64)65)50(75)69-47(27-35-13-6-4-7-14-35)51(76)67-40(17-10-11-20-62)29-48(73)71-22-19-42(44(32-71)37-15-8-5-9-16-37)52(77)70(3)31-36-25-38(54(56,57)58)28-39(26-36)55(59,60)61/h4-9,13-16,23-26,28,40,42,44-47,72H,10-12,17-22,27,29-32,62-63H2,1-3H3,(H,67,76)(H,68,74)(H,69,75)(H4,64,65,66)/t40-,42+,44-,45-,46+,47-/m0/s1	UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	538	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Brussel Curated by ChEMBL					Assay Description Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction				ACS Med Chem Lett 6: 1209-14 (2015) BindingDB Entry DOI: 10.7270/Q2VH5QQJ
					More data for this Ligand-Target Pair
Delta-type opioid receptor (MOUSE)	BDBM50155797 (CHEMBL3780818) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)[C@@H]1CCN(C[C@H]1c1ccccc1)C(=O)C[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r| Show InChI InChI=1S/C55H70F6N10O6/c1-33-23-41(72)24-34(2)43(33)30-45(63)49(74)68-46(18-12-21-66-53(64)65)50(75)69-47(27-35-13-6-4-7-14-35)51(76)67-40(17-10-11-20-62)29-48(73)71-22-19-42(44(32-71)37-15-8-5-9-16-37)52(77)70(3)31-36-25-38(54(56,57)58)28-39(26-36)55(59,60)61/h4-9,13-16,23-26,28,40,42,44-47,72H,10-12,17-22,27,29-32,62-63H2,1-3H3,(H,67,76)(H,68,74)(H,69,75)(H4,64,65,66)/t40-,42+,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	PubMed	n/a	n/a	1.66E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Brussel Curated by ChEMBL					Assay Description Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction				ACS Med Chem Lett 6: 1209-14 (2015) BindingDB Entry DOI: 10.7270/Q2VH5QQJ
					More data for this Ligand-Target Pair