BDBM50468032 CHEMBL4294217

SMILES: [H][C@]12CCC[C@H](N1C(=O)[C@H](CCS2)NC(=O)[C@H](Cc1ccccc1)SS[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCS[C@@]2([H])CCC[C@H](N2C1=O)C(O)=O)C(O)=O

InChI Key: InChIKey=AFPQGXPNGGHYHA-ALERXTORSA-N

Data: 4 IC50

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 4 hits for monomerid = 50468032   

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
Angiotensin-converting enzyme (Homo sapiens (Human))	BDBM50468032 (CHEMBL4294217) Show SMILES [H][C@]12CCC[C@H](N1C(=O)[C@H](CCS2)NC(=O)[C@H](Cc1ccccc1)SS[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCS[C@@]2([H])CCC[C@H](N2C1=O)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C38H46N4O8S4/c43-33(39-25-17-19-51-31-15-7-13-27(37(47)48)41(31)35(25)45)29(21-23-9-3-1-4-10-23)53-54-30(22-24-11-5-2-6-12-24)34(44)40-26-18-20-52-32-16-8-14-28(38(49)50)42(32)36(26)46/h1-6,9-12,25-32H,7-8,13-22H2,(H,39,43)(H,40,44)(H,47,48)(H,49,50)/t25-,26-,27-,28-,29-,30-,31-,32-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of human fully glycosylated ACE N-terminal domain expressed in CHO cells using Cbz-Phe-His-Leu as substrate preincubated for 15 mins follo...				J Med Chem 61: 10141-10154 (2018) Article DOI: 10.1021/acs.jmedchem.8b01309 BindingDB Entry DOI: 10.7270/Q2862K4R
					More data for this Ligand-Target Pair
Angiotensin-converting enzyme (Homo sapiens (Human))	BDBM50468032 (CHEMBL4294217) Show SMILES [H][C@]12CCC[C@H](N1C(=O)[C@H](CCS2)NC(=O)[C@H](Cc1ccccc1)SS[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCS[C@@]2([H])CCC[C@H](N2C1=O)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C38H46N4O8S4/c43-33(39-25-17-19-51-31-15-7-13-27(37(47)48)41(31)35(25)45)29(21-23-9-3-1-4-10-23)53-54-30(22-24-11-5-2-6-12-24)34(44)40-26-18-20-52-32-16-8-14-28(38(49)50)42(32)36(26)46/h1-6,9-12,25-32H,7-8,13-22H2,(H,39,43)(H,40,44)(H,47,48)(H,49,50)/t25-,26-,27-,28-,29-,30-,31-,32-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of human fully glycosylated ACE C-terminal domain expressed in CHO cells using MCA-RPPGFSAFK(Dnp)-OH as substrate preincubated for 15 mins...				J Med Chem 61: 10141-10154 (2018) Article DOI: 10.1021/acs.jmedchem.8b01309 BindingDB Entry DOI: 10.7270/Q2862K4R
					More data for this Ligand-Target Pair
Angiotensin-converting enzyme (Homo sapiens (Human))	BDBM50468032 (CHEMBL4294217) Show SMILES [H][C@]12CCC[C@H](N1C(=O)[C@H](CCS2)NC(=O)[C@H](Cc1ccccc1)SS[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCS[C@@]2([H])CCC[C@H](N2C1=O)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C38H46N4O8S4/c43-33(39-25-17-19-51-31-15-7-13-27(37(47)48)41(31)35(25)45)29(21-23-9-3-1-4-10-23)53-54-30(22-24-11-5-2-6-12-24)34(44)40-26-18-20-52-32-16-8-14-28(38(49)50)42(32)36(26)46/h1-6,9-12,25-32H,7-8,13-22H2,(H,39,43)(H,40,44)(H,47,48)(H,49,50)/t25-,26-,27-,28-,29-,30-,31-,32-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of human fully glycosylated ACE N-terminal domain expressed in CHO cells using MCA-RPPGFSAFK(Dnp)-OH as substrate preincubated for 15 mins...				J Med Chem 61: 10141-10154 (2018) Article DOI: 10.1021/acs.jmedchem.8b01309 BindingDB Entry DOI: 10.7270/Q2862K4R
					More data for this Ligand-Target Pair
Angiotensin-converting enzyme (Homo sapiens (Human))	BDBM50468032 (CHEMBL4294217) Show SMILES [H][C@]12CCC[C@H](N1C(=O)[C@H](CCS2)NC(=O)[C@H](Cc1ccccc1)SS[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCS[C@@]2([H])CCC[C@H](N2C1=O)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C38H46N4O8S4/c43-33(39-25-17-19-51-31-15-7-13-27(37(47)48)41(31)35(25)45)29(21-23-9-3-1-4-10-23)53-54-30(22-24-11-5-2-6-12-24)34(44)40-26-18-20-52-32-16-8-14-28(38(49)50)42(32)36(26)46/h1-6,9-12,25-32H,7-8,13-22H2,(H,39,43)(H,40,44)(H,47,48)(H,49,50)/t25-,26-,27-,28-,29-,30-,31-,32-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of human fully glycosylated ACE C-terminal domain expressed in CHO cells using Cbz-Phe-His-Leu as substrate preincubated for 15 mins follo...				J Med Chem 61: 10141-10154 (2018) Article DOI: 10.1021/acs.jmedchem.8b01309 BindingDB Entry DOI: 10.7270/Q2862K4R
					More data for this Ligand-Target Pair