BDBM50155798 CHEMBL3781519

SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N2CCN(CC2)[C@@H]2CCN(C[C@@H]2c2ccccc2)C(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1=O

InChI Key: InChIKey=IYYPPYLIGSSILC-RQCIJDPDSA-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 = 50155798   

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 (Rattus norvegicus (rat))	BDBM50155798 (CHEMBL3781519) Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N2CCN(CC2)[C@@H]2CCN(C[C@@H]2c2ccccc2)C(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1=O |r| Show InChI InChI=1S/C54H64F6N10O6/c1-32-23-40(71)24-33(2)41(32)29-43(61)48(73)65-44(13-8-16-64-52(62)63)49(74)66-45-27-35-11-6-7-12-36(35)30-69(51(45)76)18-15-47(72)68-21-19-67(20-22-68)46-14-17-70(31-42(46)34-9-4-3-5-10-34)50(75)37-25-38(53(55,56)57)28-39(26-37)54(58,59)60/h3-7,9-12,23-26,28,42-46,71H,8,13-22,27,29-31,61H2,1-2H3,(H,65,73)(H,66,74)(H4,62,63,64)/t42-,43+,44-,45+,46-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	1.20	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
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50155798 (CHEMBL3781519) Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N2CCN(CC2)[C@@H]2CCN(C[C@@H]2c2ccccc2)C(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1=O |r| Show InChI InChI=1S/C54H64F6N10O6/c1-32-23-40(71)24-33(2)41(32)29-43(61)48(73)65-44(13-8-16-64-52(62)63)49(74)66-45-27-35-11-6-7-12-36(35)30-69(51(45)76)18-15-47(72)68-21-19-67(20-22-68)46-14-17-70(31-42(46)34-9-4-3-5-10-34)50(75)37-25-38(53(55,56)57)28-39(26-37)54(58,59)60/h3-7,9-12,23-26,28,42-46,71H,8,13-22,27,29-31,61H2,1-2H3,(H,65,73)(H,66,74)(H4,62,63,64)/t42-,43+,44-,45+,46-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	1.40	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))	BDBM50155798 (CHEMBL3781519) Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N2CCN(CC2)[C@@H]2CCN(C[C@@H]2c2ccccc2)C(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1=O |r| Show InChI InChI=1S/C54H64F6N10O6/c1-32-23-40(71)24-33(2)41(32)29-43(61)48(73)65-44(13-8-16-64-52(62)63)49(74)66-45-27-35-11-6-7-12-36(35)30-69(51(45)76)18-15-47(72)68-21-19-67(20-22-68)46-14-17-70(31-42(46)34-9-4-3-5-10-34)50(75)37-25-38(53(55,56)57)28-39(26-37)54(58,59)60/h3-7,9-12,23-26,28,42-46,71H,8,13-22,27,29-31,61H2,1-2H3,(H,65,73)(H,66,74)(H4,62,63,64)/t42-,43+,44-,45+,46-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	8.10	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
Opioid receptors; mu & delta (Rattus norvegicus (rat))	BDBM50155798 (CHEMBL3781519) Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N2CCN(CC2)[C@@H]2CCN(C[C@@H]2c2ccccc2)C(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1=O |r| Show InChI InChI=1S/C54H64F6N10O6/c1-32-23-40(71)24-33(2)41(32)29-43(61)48(73)65-44(13-8-16-64-52(62)63)49(74)66-45-27-35-11-6-7-12-36(35)30-69(51(45)76)18-15-47(72)68-21-19-67(20-22-68)46-14-17-70(31-42(46)34-9-4-3-5-10-34)50(75)37-25-38(53(55,56)57)28-39(26-37)54(58,59)60/h3-7,9-12,23-26,28,42-46,71H,8,13-22,27,29-31,61H2,1-2H3,(H,65,73)(H,66,74)(H4,62,63,64)/t42-,43+,44-,45+,46-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	11	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)	BDBM50155798 (CHEMBL3781519) Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N2CCN(CC2)[C@@H]2CCN(C[C@@H]2c2ccccc2)C(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1=O |r| Show InChI InChI=1S/C54H64F6N10O6/c1-32-23-40(71)24-33(2)41(32)29-43(61)48(73)65-44(13-8-16-64-52(62)63)49(74)66-45-27-35-11-6-7-12-36(35)30-69(51(45)76)18-15-47(72)68-21-19-67(20-22-68)46-14-17-70(31-42(46)34-9-4-3-5-10-34)50(75)37-25-38(53(55,56)57)28-39(26-37)54(58,59)60/h3-7,9-12,23-26,28,42-46,71H,8,13-22,27,29-31,61H2,1-2H3,(H,65,73)(H,66,74)(H4,62,63,64)/t42-,43+,44-,45+,46-/m1/s1	UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	20	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)	BDBM50155798 (CHEMBL3781519) Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N2CCN(CC2)[C@@H]2CCN(C[C@@H]2c2ccccc2)C(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1=O |r| Show InChI InChI=1S/C54H64F6N10O6/c1-32-23-40(71)24-33(2)41(32)29-43(61)48(73)65-44(13-8-16-64-52(62)63)49(74)66-45-27-35-11-6-7-12-36(35)30-69(51(45)76)18-15-47(72)68-21-19-67(20-22-68)46-14-17-70(31-42(46)34-9-4-3-5-10-34)50(75)37-25-38(53(55,56)57)28-39(26-37)54(58,59)60/h3-7,9-12,23-26,28,42-46,71H,8,13-22,27,29-31,61H2,1-2H3,(H,65,73)(H,66,74)(H4,62,63,64)/t42-,43+,44-,45+,46-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	14	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