BDBM496891 GRL-2420

SMILES: COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)c1nc2ccccc2s1

InChI Key: InChIKey=DHQWCSDZTRDSRP-XIBGDNMGSA-N

Data: 1 KI  1 EC50

PDB links: 2 PDB IDs match this monomer.

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 2 hits for monomerid = 496891   

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
Replicase polyprotein 1ab (2019-nCoV)	BDBM496891 (GRL-2420) Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)c1nc2ccccc2s1 Show InChI InChI=1S/C30H35N5O5S/c1-16(2)13-22(34-29(39)23-15-18-19(32-23)8-6-9-24(18)40-3)28(38)33-21(14-17-11-12-31-27(17)37)26(36)30-35-20-7-4-5-10-25(20)41-30/h4-10,15-17,21-22,26,32,36H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-,26-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...				J Med Chem 64: 14702-14714 (2021)
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496891 (GRL-2420) Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)c1nc2ccccc2s1 Show InChI InChI=1S/C30H35N5O5S/c1-16(2)13-22(34-29(39)23-15-18-19(32-23)8-6-9-24(18)40-3)28(38)33-21(14-17-11-12-31-27(17)37)26(36)30-35-20-7-4-5-10-25(20)41-30/h4-10,15-17,21-22,26,32,36H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-,26-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PubMed	n/a	n/a	n/a	n/a	4.20E+3	n/a	n/a	n/a	n/a
Purdue University					Assay Description VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...				J Med Chem 64: 14702-14714 (2021)
					More data for this Ligand-Target Pair