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BDBM50396165 CHEMBL2171750

SMILES: NC1CCC(C[C@H](NC(=O)Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)CC1

InChI Key: InChIKey=ZIRFNYRYJIRNHK-IMPXWGQXSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50396165   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Kallikrein-1 (KLK1)


(Homo sapiens (Human))		BDBM50396165
PNG
(CHEMBL2171750)
Show SMILES NC1CCC(C[C@H](NC(=O)Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)CC1 |r,wU:20.20,wD:26.26,6.6,(41.41,-16.5,;41.42,-14.96,;40.09,-14.18,;40.09,-12.65,;41.42,-11.88,;41.42,-10.34,;42.75,-9.57,;42.75,-8.03,;41.41,-7.27,;40.08,-8.04,;41.41,-5.73,;40.08,-4.96,;38.74,-5.73,;37.41,-4.96,;37.41,-3.42,;38.74,-2.65,;40.07,-3.41,;44.08,-10.34,;44.09,-11.88,;45.42,-9.57,;46.75,-10.35,;48.09,-9.59,;49.42,-10.37,;46.74,-11.9,;45.4,-12.66,;48.07,-12.68,;48.06,-14.22,;46.72,-14.98,;46.71,-16.53,;45.37,-17.29,;45.36,-18.84,;44.02,-19.6,;42.68,-18.82,;44.01,-21.14,;49.39,-15,;49.38,-16.55,;50.74,-14.24,;42.76,-12.64,;42.75,-14.19,)|
Show InChI InChI=1S/C26H42N8O5/c27-18-10-8-17(9-11-18)13-20(32-22(36)14-16-5-2-1-3-6-16)24(38)34-21(15-35)25(39)33-19(23(28)37)7-4-12-31-26(29)30/h1-3,5-6,17-21,35H,4,7-15,27H2,(H2,28,37)(H,32,36)(H,33,39)(H,34,38)(H4,29,30,31)/t17?,18?,19-,20-,21-/m0/s1
PDB

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UniProtKB/TrEMBL

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Similars
Article
PubMed
 110n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Napoli Federico II

Curated by ChEMBL


Assay Description
Inhibition of human KLK1

J Med Chem 55: 6669-86 (2012)


Article DOI: 10.1021/jm300407t
BindingDB Entry DOI: 10.7270/Q2N017N9
More data for this
Ligand-Target Pair