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3 similar compounds to monomer 50046343

Compile data set for download or QSAR
Wt: 401.4
BDBM50046344
Wt: 429.5
BDBM50046346
Wt: 583.7
BDBM50288452

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50046344,50046346,50288452   
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


(Bos taurus (bovine))
BDBM50288452
PNG
(CHEMBL99281 | N-[3-((5S,18R,20aR)-4,7,16,17,20-Pen...)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O
Show InChI InChI=1S/C30H45N7O5/c31-30(32)34-19-9-13-22-26(39)28(41)33-18-8-3-1-2-7-15-25(38)35-23(17-16-21-11-5-4-6-12-21)29(42)37-20-10-14-24(37)27(40)36-22/h4-6,11-12,22-24H,1-3,7-10,13-20H2,(H,33,41)(H,35,38)(H,36,40)(H4,31,32,34)/t22-,23+,24-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
14n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of bovine trypsin


Bioorg Med Chem Lett 6: 2947-2952 (1996)


Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288452
PNG
(CHEMBL99281 | N-[3-((5S,18R,20aR)-4,7,16,17,20-Pen...)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O
Show InChI InChI=1S/C30H45N7O5/c31-30(32)34-19-9-13-22-26(39)28(41)33-18-8-3-1-2-7-15-25(38)35-23(17-16-21-11-5-4-6-12-21)29(42)37-20-10-14-24(37)27(40)36-22/h4-6,11-12,22-24H,1-3,7-10,13-20H2,(H,33,41)(H,35,38)(H,36,40)(H4,31,32,34)/t22-,23+,24-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


Bioorg Med Chem Lett 6: 2947-2952 (1996)


Article DOI: 10.1016/S0960-894X(96)00554-9
BindingDB Entry DOI: 10.7270/Q2FX79F5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50046344
PNG
(1-(3-Oxo-3-phenyl-propionyl)-pyrrolidine-2-carboxy...)
Show SMILES NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)C(=O)Cc1ccccc1)C=O
Show InChI InChI=1/C20H27N5O4/c21-20(22)23-10-4-8-15(13-26)24-18(28)16-9-5-11-25(16)19(29)17(27)12-14-6-2-1-3-7-14/h1-3,6-7,13,15-16H,4-5,8-12H2,(H,24,28)(H4,21,22,23)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 590n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate


J Med Chem 36: 300-3 (1993)


Article DOI: 10.1021/jm00054a018
BindingDB Entry DOI: 10.7270/Q2JM28Q8
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50046346
PNG
(1-(2-Oxo-5-phenyl-pentanoyl)-pyrrolidine-2-carboxy...)
Show SMILES NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)C(=O)CCCc1ccccc1)C=O
Show InChI InChI=1/C22H31N5O4/c23-22(24)25-13-5-10-17(15-28)26-20(30)18-11-6-14-27(18)21(31)19(29)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,15,17-18H,4-6,9-14H2,(H,26,30)(H4,23,24,25)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 880n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate


J Med Chem 36: 300-3 (1993)


Article DOI: 10.1021/jm00054a018
BindingDB Entry DOI: 10.7270/Q2JM28Q8
More data for this
Ligand-Target Pair