BDBM50459614 CHEMBL4212843

SMILES: [H][C@@]12CC[C@@H](OC)N([C@@H](Cc3ccccc3)C(=O)N(C)[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](C)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C(\C)=C\C)C(=O)N[C@@H](CCC(=O)NCCO)C(=O)N1)C2=O

InChI Key: InChIKey=NFCQEJKKOQOJJM-TTYFGDPKSA-N

Data: 1 KI  1 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 2 hits for monomerid = 50459614   

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
Alpha-chymotrypsin (Bos taurus (bovine))	BDBM50459614 (CHEMBL4212843) Show SMILES [H][C@@]12CC[C@@H](OC)N([C@@H](Cc3ccccc3)C(=O)N(C)[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](C)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C(\C)=C\C)C(=O)N[C@@H](CCC(=O)NCCO)C(=O)N1)C2=O |r| Show InChI InChI=1S/C49H67N9O14/c1-7-27(2)42(63)53-33(17-20-38(50)61)44(65)56-41-29(4)72-49(70)28(3)52-45(66)36(25-31-13-15-32(60)16-14-31)57(5)48(69)37(26-30-11-9-8-10-12-30)58-40(71-6)22-19-35(47(58)68)55-43(64)34(54-46(41)67)18-21-39(62)51-23-24-59/h7-16,28-29,33-37,40-41,59-60H,17-26H2,1-6H3,(H2,50,61)(H,51,62)(H,52,66)(H,53,63)(H,54,67)(H,55,64)(H,56,65)/b27-7+/t28-,29+,33-,34-,35-,36-,37-,40+,41-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	630	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Competitive inhibition of bovine pancreas alpha-chymotrypsin using N-succinyl-Gly-Gly-Phe-p-nitroanilide as substrate incubated for 15 mins followed ...				J Nat Prod 81: 1928-1936 (2018) Article DOI: 10.1021/acs.jnatprod.7b01009 BindingDB Entry DOI: 10.7270/Q2Q81GP1
					More data for this Ligand-Target Pair
Alpha-chymotrypsin (Bos taurus (bovine))	BDBM50459614 (CHEMBL4212843) Show SMILES [H][C@@]12CC[C@@H](OC)N([C@@H](Cc3ccccc3)C(=O)N(C)[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](C)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C(\C)=C\C)C(=O)N[C@@H](CCC(=O)NCCO)C(=O)N1)C2=O |r| Show InChI InChI=1S/C49H67N9O14/c1-7-27(2)42(63)53-33(17-20-38(50)61)44(65)56-41-29(4)72-49(70)28(3)52-45(66)36(25-31-13-15-32(60)16-14-31)57(5)48(69)37(26-30-11-9-8-10-12-30)58-40(71-6)22-19-35(47(58)68)55-43(64)34(54-46(41)67)18-21-39(62)51-23-24-59/h7-16,28-29,33-37,40-41,59-60H,17-26H2,1-6H3,(H2,50,61)(H,51,62)(H,52,66)(H,53,63)(H,54,67)(H,55,64)(H,56,65)/b27-7+/t28-,29+,33-,34-,35-,36-,37-,40+,41-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of bovine pancreas alpha-chymotrypsin using N-succinyl-Gly-Gly-Phe-p-nitroanilide as substrate incubated for 15 mins followed by substrate...				J Nat Prod 81: 1928-1936 (2018) Article DOI: 10.1021/acs.jnatprod.7b01009 BindingDB Entry DOI: 10.7270/Q2Q81GP1
					More data for this Ligand-Target Pair