BDBM50514672 CHEMBL4556756

SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)\C=C\c1ncccn1)OCc1ccccc1

InChI Key: InChIKey=HBDAKAAARJLQFK-MQKGHYHGSA-N

Data: 5 KI

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 5 hits for monomerid = 50514672   

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
Cruzipain (Trypanosoma cruzi)	BDBM50514672 (CHEMBL4556756) Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)\C=C\c1ncccn1)OCc1ccccc1 |r| Show InChI InChI=1S/C31H30N4O3/c36-30(34-27(21-24-11-4-1-5-12-24)17-18-29-32-19-10-20-33-29)28(22-25-13-6-2-7-14-25)35-31(37)38-23-26-15-8-3-9-16-26/h1-20,27-28H,21-23H2,(H,34,36)(H,35,37)/b18-17+/t27-,28+/m1/s1	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured ...				J Med Chem 63: 3298-3316 (2020) Article DOI: 10.1021/acs.jmedchem.9b02078
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50514672 (CHEMBL4556756) Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)\C=C\c1ncccn1)OCc1ccccc1 |r| Show InChI InChI=1S/C31H30N4O3/c36-30(34-27(21-24-11-4-1-5-12-24)17-18-29-32-19-10-20-33-29)28(22-25-13-6-2-7-14-25)35-31(37)38-23-26-15-8-3-9-16-26/h1-20,27-28H,21-23H2,(H,34,36)(H,35,37)/b18-17+/t27-,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University Curated by ChEMBL					Assay Description Inhibition of recombinant human Cathepsin S expressed in Escherichia coli assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-...				J Med Chem 63: 3298-3316 (2020) Article DOI: 10.1021/acs.jmedchem.9b02078
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50514672 (CHEMBL4556756) Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)\C=C\c1ncccn1)OCc1ccccc1 |r| Show InChI InChI=1S/C31H30N4O3/c36-30(34-27(21-24-11-4-1-5-12-24)17-18-29-32-19-10-20-33-29)28(22-25-13-6-2-7-14-25)35-31(37)38-23-26-15-8-3-9-16-26/h1-20,27-28H,21-23H2,(H,34,36)(H,35,37)/b18-17+/t27-,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University Curated by ChEMBL					Assay Description Inhibition of human Cathepsin L assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40...				J Med Chem 63: 3298-3316 (2020) Article DOI: 10.1021/acs.jmedchem.9b02078
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50514672 (CHEMBL4556756) Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)\C=C\c1ncccn1)OCc1ccccc1 |r| Show InChI InChI=1S/C31H30N4O3/c36-30(34-27(21-24-11-4-1-5-12-24)17-18-29-32-19-10-20-33-29)28(22-25-13-6-2-7-14-25)35-31(37)38-23-26-15-8-3-9-16-26/h1-20,27-28H,21-23H2,(H,34,36)(H,35,37)/b18-17+/t27-,28+/m1/s1	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University Curated by ChEMBL					Assay Description Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to ...				J Med Chem 63: 3298-3316 (2020) Article DOI: 10.1021/acs.jmedchem.9b02078
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50514672 (CHEMBL4556756) Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)\C=C\c1ncccn1)OCc1ccccc1 |r| Show InChI InChI=1S/C31H30N4O3/c36-30(34-27(21-24-11-4-1-5-12-24)17-18-29-32-19-10-20-33-29)28(22-25-13-6-2-7-14-25)35-31(37)38-23-26-15-8-3-9-16-26/h1-20,27-28H,21-23H2,(H,34,36)(H,35,37)/b18-17+/t27-,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University Curated by ChEMBL					Assay Description Inhibition of human Cathepsin B assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40...				J Med Chem 63: 3298-3316 (2020) Article DOI: 10.1021/acs.jmedchem.9b02078
					More data for this Ligand-Target Pair