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BDBM50289582 3-Methyl-2'-methylsulfonylcarbamate-biphenyl-4-carboxylic acid [4-guanidino-1-(2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.0*2,6*]dec-4-yl)-butyl]-amide::CHEMBL287964

SMILES: COC(=O)NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@@H](CCCNC(N)=N)B2O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O2)c(C)c1

InChI Key: InChIKey=VOIBTJMVYPMEOK-ZEBDJCKOSA-N

Data: 2 KI

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50289582   
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
Trypsin-1


(Homo sapiens (Human))
BDBM50289582
PNG
(3-Methyl-2'-methylsulfonylcarbamate-biphenyl-4-car...)
Show SMILES COC(=O)NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@@H](CCCNC(N)=N)B2O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O2)c(C)c1 |TLB:41:39:36:34|
Show InChI InChI=1S/C31H42BN5O7S/c1-18-15-19(22-9-6-7-10-23(22)45(40,41)37-29(39)42-5)12-13-21(18)27(38)36-26(11-8-14-35-28(33)34)32-43-25-17-20-16-24(30(20,2)3)31(25,4)44-32/h6-7,9-10,12-13,15,20,24-26H,8,11,14,16-17H2,1-5H3,(H,36,38)(H,37,39)(H4,33,34,35)/t20?,24?,25-,26+,31+/m1/s1
PDB
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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
0.640n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289582
PNG
(3-Methyl-2'-methylsulfonylcarbamate-biphenyl-4-car...)
Show SMILES COC(=O)NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@@H](CCCNC(N)=N)B2O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O2)c(C)c1 |TLB:41:39:36:34|
Show InChI InChI=1S/C31H42BN5O7S/c1-18-15-19(22-9-6-7-10-23(22)45(40,41)37-29(39)42-5)12-13-21(18)27(38)36-26(11-8-14-35-28(33)34)32-43-25-17-20-16-24(30(20,2)3)31(25,4)44-32/h6-7,9-10,12-13,15,20,24-26H,8,11,14,16-17H2,1-5H3,(H,36,38)(H,37,39)(H4,33,34,35)/t20?,24?,25-,26+,31+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair