Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1548.7 BDBM50520053

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

Found 1 hit 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
Chymase (Homo sapiens (Human))	BDBM50520053 (CHEMBL4449838) Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@@H](C)O)[C@@H](C)CC Show InChI InChI=1S/C70H101N17O19S2/c1-6-36(3)54-65(102)81-47-34-107-108-35-48(80-58(95)42(17-11-25-73-70(71)72)75-52(91)32-74-57(94)44(31-53(92)93)76-63(100)49-18-12-26-85(49)67(104)45(78-61(47)98)30-39-15-9-8-10-16-39)62(99)84-56(38(5)89)66(103)77-43(29-40-21-23-41(90)24-22-40)59(96)79-46(33-88)60(97)83-55(37(4)7-2)69(106)87-28-14-20-51(87)68(105)86-27-13-19-50(86)64(101)82-54/h8-10,15-16,21-24,36-38,42-51,54-56,88-90H,6-7,11-14,17-20,25-35H2,1-5H3,(H,74,94)(H,75,91)(H,76,100)(H,77,103)(H,78,98)(H,79,96)(H,80,95)(H,81,102)(H,82,101)(H,83,97)(H,84,99)(H,92,93)(H4,71,72,73)/t36-,37-,38+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,54-,55-,56-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	64	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Inhibition of recombinant human chymase expressed in Pichia pastoris X-33 cells using NleTDY-pNA as substrate assessed as cleavage of pNA at pH 7.2 a...				J Med Chem 63: 816-826 (2020) Article DOI: 10.1021/acs.jmedchem.9b01811 BindingDB Entry DOI: 10.7270/Q2RX9GG7
					More data for this Ligand-Target Pair