BDBM50211721 (2S)-2-{[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-21-[(2S)-2-aminohexanamido]-9-[(2S)-butan-2-yl]-29-(2-carbamoylethyl)-15-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-2,8,11,14,17,20,28,31-octaoxo-18-(propan-2-yl)-23,24-dithia-1,7,10,13,16,19,27,30-octaazatricyclo[30.3.0.0^{3,7}]pentatriacontan-26-yl]amino}-3-(4-hydroxyphenyl)propanoic acid::CHEMBL401731

SMILES: CCCC[C@H](N)C(=O)N[C@H]1CSSC[C@H](N[C@@H](Cc2ccc(O)cc2)C(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)[C@@H](C)O)[C@@H](C)CC

InChI Key: InChIKey=KMGCLLSEBZVOEQ-VRGCNMPZSA-N

Data: 1 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 1 hit for monomerid = 50211721   

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
Leukocyte elastase (Homo sapiens (Human))	BDBM50211721 ((2S)-2-{[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-21-[(...) Show SMILES CCCC[C@H](N)C(=O)N[C@H]1CSSC[C@H](N[C@@H](Cc2ccc(O)cc2)C(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)[C@@H](C)O)[C@@H](C)CC Show InChI InChI=1S/C53H84N12O15S2/c1-7-9-12-32(54)44(70)59-36-25-81-82-26-40(56-34(53(79)80)23-30-15-17-31(68)18-16-30)60-45(71)33(19-20-39(55)69)57-48(74)37-13-10-21-64(37)51(77)38-14-11-22-65(38)52(78)42(28(5)8-2)62-46(72)35(24-66)58-50(76)43(29(6)67)63-49(75)41(27(3)4)61-47(36)73/h15-18,27-29,32-38,40-43,56,66-68H,7-14,19-26,54H2,1-6H3,(H2,55,69)(H,57,74)(H,58,76)(H,59,70)(H,60,71)(H,61,73)(H,62,72)(H,63,75)(H,79,80)/t28-,29+,32-,33-,34-,35-,36-,37-,38-,40+,41-,42-,43-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Imperial College London Curated by ChEMBL					Assay Description Inhibition of human leukocyte elastase				Bioorg Med Chem 15: 4618-28 (2007) Article DOI: 10.1016/j.bmc.2007.03.082 BindingDB Entry DOI: 10.7270/Q2D21ZFT
					More data for this Ligand-Target Pair