BDBM50543283 CHEMBL4647775

SMILES: OC(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.C[N+]1=C(\C=C\C=C\C=C2/N(CCCCCC(=O)NCCCCCCNc3c(NCCCOc4cccc(CN5CCCCC5)c4)c(=O)c3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc12

InChI Key: InChIKey=WBTFRCUPPRRULV-UHFFFAOYSA-O

Data: 1 KI  2 Kd

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 3 hits for monomerid = 50543283   

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
Histamine H2 receptor (Homo sapiens (Human))	BDBM50543283 (CHEMBL4647775) Show SMILES OC(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.C[N+]1=C(\C=C\C=C\C=C2/N(CCCCCC(=O)NCCCCCCNc3c(NCCCOc4cccc(CN5CCCCC5)c4)c(=O)c3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc12 |c:13| Show InChI InChI=1S/C57H74N6O4/c1-56(2)45-27-14-16-29-47(45)61(5)49(56)31-11-8-12-32-50-57(3,4)46-28-15-17-30-48(46)63(50)39-22-9-13-33-51(64)58-34-18-6-7-19-35-59-52-53(55(66)54(52)65)60-36-24-40-67-44-26-23-25-43(41-44)42-62-37-20-10-21-38-62/h8,11-12,14-17,23,25-32,41H,6-7,9-10,13,18-22,24,33-40,42H2,1-5H3,(H2-,58,59,60,64,65,66)/p+1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in baculovirus infected Sf9 cells incubated for 60 mins by scintillation count...				ACS Med Chem Lett 11: 1521-1528 (2020)
					More data for this Ligand-Target Pair
Histamine H2 receptor (Homo sapiens (Human))	BDBM50543283 (CHEMBL4647775) Show SMILES OC(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.C[N+]1=C(\C=C\C=C\C=C2/N(CCCCCC(=O)NCCCCCCNc3c(NCCCOc4cccc(CN5CCCCC5)c4)c(=O)c3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc12 |c:13| Show InChI InChI=1S/C57H74N6O4/c1-56(2)45-27-14-16-29-47(45)61(5)49(56)31-11-8-12-32-50-57(3,4)46-28-15-17-30-48(46)63(50)39-22-9-13-33-51(64)58-34-18-6-7-19-35-59-52-53(55(66)54(52)65)60-36-24-40-67-44-26-23-25-43(41-44)42-62-37-20-10-21-38-62/h8,11-12,14-17,23,25-32,41H,6-7,9-10,13,18-22,24,33-40,42H2,1-5H3,(H2-,58,59,60,64,65,66)/p+1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Binding affinity to human H2R expressed in human HEK293T cells incubated for 60 mins by automated cell imaging analysis				ACS Med Chem Lett 11: 1521-1528 (2020)
					More data for this Ligand-Target Pair
Histamine H2 receptor (Homo sapiens (Human))	BDBM50543283 (CHEMBL4647775) Show SMILES OC(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.C[N+]1=C(\C=C\C=C\C=C2/N(CCCCCC(=O)NCCCCCCNc3c(NCCCOc4cccc(CN5CCCCC5)c4)c(=O)c3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc12 |c:13| Show InChI InChI=1S/C57H74N6O4/c1-56(2)45-27-14-16-29-47(45)61(5)49(56)31-11-8-12-32-50-57(3,4)46-28-15-17-30-48(46)63(50)39-22-9-13-33-51(64)58-34-18-6-7-19-35-59-52-53(55(66)54(52)65)60-36-24-40-67-44-26-23-25-43(41-44)42-62-37-20-10-21-38-62/h8,11-12,14-17,23,25-32,41H,6-7,9-10,13,18-22,24,33-40,42H2,1-5H3,(H2-,58,59,60,64,65,66)/p+1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Binding affinity to human H2R expressed in human HEK293T cells incubated for 90 mins by flowcytometry				ACS Med Chem Lett 11: 1521-1528 (2020)
					More data for this Ligand-Target Pair