Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 415.5 BDBM313956

Wt: 415.5 BDBM314061

Wt: 415.5 BDBM50602336

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM313956 (US10167299, Example 4) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CCC(NC(C)=O)c1cccs1 |THB:8:9:16:12.13| Show InChI InChI=1S/C22H33N5OS/c1-14(2)22-25-24-15(3)27(22)19-12-17-7-8-18(13-19)26(17)10-9-20(23-16(4)28)21-6-5-11-29-21/h5-6,11,14,17-20H,7-10,12-13H2,1-4H3,(H,23,28)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells ...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50602336 (CHEMBL5176665) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(C)=O)c1cccs1 |r,TLB:9:7:3.2:18| Show InChI	PDB 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
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01383 BindingDB Entry DOI: 10.7270/Q2CZ3C7H
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM314061 (US10167299, Example 12) Show SMILES CC(C)c1nnc(C)n1C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1cccs1 |r,THB:8:9:16:12.13| Show InChI InChI=1S/C22H33N5OS/c1-14(2)22-25-24-15(3)27(22)19-12-17-7-8-18(13-19)26(17)10-9-20(23-16(4)28)21-6-5-11-29-21/h5-6,11,14,17-20H,7-10,12-13H2,1-4H3,(H,23,28)/t17?,18?,19?,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.45E+3	n/a	n/a	n/a	n/a	n/a	n/a
SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES US Patent					Assay Description 1. CHO-hERG cells which have been incubated overnight were added with sample buffer and incubated for 90 minutes at room temperature in darkness.2. T...				US Patent US10167299 (2019) BindingDB Entry DOI: 10.7270/Q2V126X2
					More data for this Ligand-Target Pair