BindingDB logo
myBDB logout

PubMed code 7966150

Compile data set for download or QSAR
Found 60 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Prothrombin


(Homo sapiens (Human))
BDBM50037991
PNG
(CHEMBL325166 | NAPSAGATRAN | Ro-46-6240 | {[(S)-3-...)
Show SMILES NC(=N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)C2CC2)C1
Show InChI InChI=1S/C26H34N6O6S/c27-26(28)31-11-3-4-17(15-31)14-29-23(33)13-22(25(36)32(16-24(34)35)20-8-9-20)30-39(37,38)21-10-7-18-5-1-2-6-19(18)12-21/h1-2,5-7,10,12,17,20,22,30H,3-4,8-9,11,13-16H2,(H3,27,28)(H,29,33)(H,34,35)/t17-,22-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
0.270n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037976
PNG
(CHEMBL341260 | {Benzyl-[(S)-3-[((S)-1-carbamimidoy...)
Show SMILES NC(=N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)Cc2ccccc2)C1
Show InChI InChI=1S/C30H36N6O6S/c31-30(32)35-14-6-9-22(19-35)17-33-27(37)16-26(29(40)36(20-28(38)39)18-21-7-2-1-3-8-21)34-43(41,42)25-13-12-23-10-4-5-11-24(23)15-25/h1-5,7-8,10-13,15,22,26,34H,6,9,14,16-20H2,(H3,31,32)(H,33,37)(H,38,39)/t22-,26-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
0.680n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037995
PNG
(CHEMBL338669 | {[(S)-3-[((S)-1-Carbamimidoyl-piper...)
Show SMILES NC(=N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)C2CCCCC2)C1
Show InChI InChI=1S/C29H40N6O6S/c30-29(31)34-14-6-7-20(18-34)17-32-26(36)16-25(28(39)35(19-27(37)38)23-10-2-1-3-11-23)33-42(40,41)24-13-12-21-8-4-5-9-22(21)15-24/h4-5,8-9,12-13,15,20,23,25,33H,1-3,6-7,10-11,14,16-19H2,(H3,30,31)(H,32,36)(H,37,38)/t20-,25-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.710n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037984
PNG
(CHEMBL339094 | {Butyl-[(S)-3-[((S)-1-carbamimidoyl...)
Show SMILES CCCCN(CC(O)=O)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C27H38N6O6S/c1-2-3-12-32(18-25(35)36)26(37)23(15-24(34)30-16-19-7-6-13-33(17-19)27(28)29)31-40(38,39)22-11-10-20-8-4-5-9-21(20)14-22/h4-5,8-11,14,19,23,31H,2-3,6-7,12-13,15-18H2,1H3,(H3,28,29)(H,30,34)(H,35,36)/t19-,23-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.860n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037983
PNG
((2R,4R)-1-[(S)-3-[((S)-1-Carbamimidoyl-piperidin-3...)
Show SMILES CCOC(=O)[C@H]1C[C@H](C)CCN1C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C30H42N6O6S/c1-3-42-29(39)26-15-20(2)12-14-36(26)28(38)25(17-27(37)33-18-21-7-6-13-35(19-21)30(31)32)34-43(40,41)24-11-10-22-8-4-5-9-23(22)16-24/h4-5,8-11,16,20-21,25-26,34H,3,6-7,12-15,17-19H2,1-2H3,(H3,31,32)(H,33,37)/t20-,21+,25+,26-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.10n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037996
PNG
(1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimido...)
Show SMILES NC(=N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)/t24-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037997
PNG
((S)-4-Azocan-1-yl-N-(1-carbamimidoyl-piperidin-3-y...)
Show SMILES NC(=N)N1CCCC(CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCCC2)C1
Show InChI InChI=1S/C28H40N6O4S/c29-28(30)34-16-8-9-21(20-34)19-31-26(35)18-25(27(36)33-14-6-2-1-3-7-15-33)32-39(37,38)24-13-12-22-10-4-5-11-23(22)17-24/h4-5,10-13,17,21,25,32H,1-3,6-9,14-16,18-20H2,(H3,29,30)(H,31,35)/t21?,25-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
4.80n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037994
PNG
((2R,4R)-1-[(S)-3-[((S)-1-Carbamimidoyl-piperidin-3...)
Show SMILES C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C28H38N6O6S/c1-18-10-12-34(24(13-18)27(37)38)26(36)23(15-25(35)31-16-19-5-4-11-33(17-19)28(29)30)32-41(39,40)22-9-8-20-6-2-3-7-21(20)14-22/h2-3,6-9,14,18-19,23-24,32H,4-5,10-13,15-17H2,1H3,(H3,29,30)(H,31,35)(H,37,38)/t18-,19+,23+,24-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
6.70n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037992
PNG
((R)-N-((S)-1-Carbamimidoyl-piperidin-3-ylmethyl)-3...)
Show SMILES NC(=N)N1CCC[C@@H](CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3ccccc3c2)C1
Show InChI InChI=1S/C28H32N6O3S/c29-28(30)34-13-5-6-19(18-34)16-32-27(35)26(15-22-17-31-25-10-4-3-9-24(22)25)33-38(36,37)23-12-11-20-7-1-2-8-21(20)14-23/h1-4,7-12,14,17,19,26,31,33H,5-6,13,15-16,18H2,(H3,29,30)(H,32,35)/t19-,26+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
9n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037974
PNG
((R)-N-((S)-1-Carbamimidoyl-piperidin-3-ylmethyl)-2...)
Show SMILES N\C([NH-])=[N+]1/CCCC(CNC(=O)C(Cc2ccc(cc2)[N+]([O-])=O)NS(=O)(=O)c2ccc3ccccc3c2)C1
Show InChI InChI=1S/C26H30N6O5S/c27-26(28)31-13-3-4-19(17-31)16-29-25(33)24(14-18-7-10-22(11-8-18)32(34)35)30-38(36,37)23-12-9-20-5-1-2-6-21(20)15-23/h1-2,5-12,15,19,24,30H,3-4,13-14,16-17H2,(H4,27,28,29,33)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
10n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037978
PNG
(CHEMBL543893 | {[(S)-3-[((S)-1-Carbamimidoyl-piper...)
Show SMILES CCOC(=O)CN(C)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H36N6O6S/c1-3-38-24(34)17-31(2)25(35)22(14-23(33)29-15-18-7-6-12-32(16-18)26(27)28)30-39(36,37)21-11-10-19-8-4-5-9-20(19)13-21/h4-5,8-11,13,18,22,30H,3,6-7,12,14-17H2,1-2H3,(H3,27,28)(H,29,33)/t18-,22-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
13n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037987
PNG
((R)-N-(1-Carbamimidoyl-piperidin-3-ylmethyl)-3-(1H...)
Show SMILES NC(=N)N1CCCC(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3ccccc3c2)C1
Show InChI InChI=1S/C28H32N6O3S/c29-28(30)34-13-5-6-19(18-34)16-32-27(35)26(15-22-17-31-25-10-4-3-9-24(22)25)33-38(36,37)23-12-11-20-7-1-2-8-21(20)14-23/h1-4,7-12,14,17,19,26,31,33H,5-6,13,15-16,18H2,(H3,29,30)(H,32,35)/t19?,26-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
18n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037993
PNG
((S)-N-(1-Carbamimidoyl-piperidin-3-ylmethyl)-4-mor...)
Show SMILES NC(=N)N1CCCC(CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCOCC2)C1
Show InChI InChI=1S/C25H34N6O5S/c26-25(27)31-9-3-4-18(17-31)16-28-23(32)15-22(24(33)30-10-12-36-13-11-30)29-37(34,35)21-8-7-19-5-1-2-6-20(19)14-21/h1-2,5-8,14,18,22,29H,3-4,9-13,15-17H2,(H3,26,27)(H,28,32)/t18?,22-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
19n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50038001
PNG
((2R,4R)-1-((S)-5-(diaminomethyleneamino)-2-(3-meth...)
Show SMILES C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1cccc2CC(C)CNc12
Show InChI InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

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



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037974
PNG
((R)-N-((S)-1-Carbamimidoyl-piperidin-3-ylmethyl)-2...)
Show SMILES N\C([NH-])=[N+]1/CCCC(CNC(=O)C(Cc2ccc(cc2)[N+]([O-])=O)NS(=O)(=O)c2ccc3ccccc3c2)C1
Show InChI InChI=1S/C26H30N6O5S/c27-26(28)31-13-3-4-19(17-31)16-29-25(33)24(14-18-7-10-22(11-8-18)32(34)35)30-38(36,37)23-12-9-20-5-1-2-6-21(20)15-23/h1-2,5-12,15,19,24,30H,3-4,13-14,16-17H2,(H4,27,28,29,33)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
24n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50038002
PNG
(Benzamidine (Protonated) | CHEMBL20936 | CHEMBL537...)
Show SMILES NC(=N)c1ccccc1
Show InChI InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
31n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037973
PNG
((R)-N-((S)-1-Carbamimidoyl-piperidin-3-ylmethyl)-2...)
Show SMILES NC(=N)N1CCC[C@@H](CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)C1
Show InChI InChI=1S/C26H31N5O3S/c27-26(28)31-14-6-9-20(18-31)17-29-25(32)24(15-19-7-2-1-3-8-19)30-35(33,34)23-13-12-21-10-4-5-11-22(21)16-23/h1-5,7-8,10-13,16,20,24,30H,6,9,14-15,17-18H2,(H3,27,28)(H,29,32)/t20-,24+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
32n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037982
PNG
((R)-3-(4-Acetylamino-phenyl)-N-(1-carbamimidoyl-pi...)
Show SMILES CC(=O)Nc1ccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)NCC2CCCN(C2)C(N)=N)cc1
Show InChI InChI=1S/C28H34N6O4S/c1-19(35)32-24-11-8-20(9-12-24)15-26(27(36)31-17-21-5-4-14-34(18-21)28(29)30)33-39(37,38)25-13-10-22-6-2-3-7-23(22)16-25/h2-3,6-13,16,21,26,33H,4-5,14-15,17-18H2,1H3,(H3,29,30)(H,31,36)(H,32,35)/t21?,26-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
38n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037973
PNG
((R)-N-((S)-1-Carbamimidoyl-piperidin-3-ylmethyl)-2...)
Show SMILES NC(=N)N1CCC[C@@H](CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)C1
Show InChI InChI=1S/C26H31N5O3S/c27-26(28)31-14-6-9-20(18-31)17-29-25(32)24(15-19-7-2-1-3-8-19)30-35(33,34)23-13-12-21-10-4-5-11-22(21)16-23/h1-5,7-8,10-13,16,20,24,30H,6,9,14-15,17-18H2,(H3,27,28)(H,29,32)/t20-,24+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
47n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037977
PNG
((R)-N-(1-Carbamimidoyl-piperidin-3-ylmethyl)-2-(na...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)NCC2CCCN(C2)C(N)=N)cc1
Show InChI InChI=1S/C33H38N6O5S2/c1-23-8-15-29(16-9-23)45(41,42)37-28-13-10-24(11-14-28)19-31(32(40)36-21-25-5-4-18-39(22-25)33(34)35)38-46(43,44)30-17-12-26-6-2-3-7-27(26)20-30/h2-3,6-17,20,25,31,37-38H,4-5,18-19,21-22H2,1H3,(H3,34,35)(H,36,40)/t25?,31-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
63n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037979
PNG
(CHEMBL539559 | {Benzyl-[(S)-3-[((S)-1-carbamimidoy...)
Show SMILES CCOC(=O)CN(Cc1ccccc1)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C32H40N6O6S/c1-2-44-30(40)22-38(20-23-9-4-3-5-10-23)31(41)28(18-29(39)35-19-24-11-8-16-37(21-24)32(33)34)36-45(42,43)27-15-14-25-12-6-7-13-26(25)17-27/h3-7,9-10,12-15,17,24,28,36H,2,8,11,16,18-22H2,1H3,(H3,33,34)(H,35,39)/t24-,28-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
70n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037998
PNG
(CHEMBL543419 | {[(S)-3-[((S)-1-Carbamimidoyl-piper...)
Show SMILES CCOC(=O)CN(C1CC1)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C28H38N6O6S/c1-2-40-26(36)18-34(22-10-11-22)27(37)24(15-25(35)31-16-19-6-5-13-33(17-19)28(29)30)32-41(38,39)23-12-9-20-7-3-4-8-21(20)14-23/h3-4,7-9,12,14,19,22,24,32H,2,5-6,10-11,13,15-18H2,1H3,(H3,29,30)(H,31,35)/t19-,24-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
86n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037980
PNG
(1-[(S)-3-[(1-Carbamimidoyl-piperidin-3-ylmethyl)-c...)
Show SMILES CCOC(=O)C1CCN(CC1)C(=O)[C@H](CC(=O)NCC1CCCN(C1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C29H40N6O6S/c1-2-41-28(38)22-11-14-34(15-12-22)27(37)25(17-26(36)32-18-20-6-5-13-35(19-20)29(30)31)33-42(39,40)24-10-9-21-7-3-4-8-23(21)16-24/h3-4,7-10,16,20,22,25,33H,2,5-6,11-15,17-19H2,1H3,(H3,30,31)(H,32,36)/t20?,25-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
93n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037972
PNG
(CHEMBL128980 | {[(S)-3-[((S)-1-Carbamimidoyl-piper...)
Show SMILES CN(CC(O)=O)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C24H32N6O6S/c1-29(15-22(32)33)23(34)20(12-21(31)27-13-16-5-4-10-30(14-16)24(25)26)28-37(35,36)19-9-8-17-6-2-3-7-18(17)11-19/h2-3,6-9,11,16,20,28H,4-5,10,12-15H2,1H3,(H3,25,26)(H,27,31)(H,32,33)/t16-,20-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
100n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037985
PNG
(CHEMBL553963 | {[(S)-3-[((S)-1-Carbamimidoyl-piper...)
Show SMILES CCOC(=O)CN(C1CCCCC1)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C31H44N6O6S/c1-2-43-29(39)21-37(25-12-4-3-5-13-25)30(40)27(18-28(38)34-19-22-9-8-16-36(20-22)31(32)33)35-44(41,42)26-15-14-23-10-6-7-11-24(23)17-26/h6-7,10-11,14-15,17,22,25,27,35H,2-5,8-9,12-13,16,18-21H2,1H3,(H3,32,33)(H,34,38)/t22-,27-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

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



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50038000
PNG
((R)-N-((R)-1-Carbamimidoyl-piperidin-3-ylmethyl)-3...)
Show SMILES NC(=N)N1CCC[C@H](CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3ccccc3c2)C1
Show InChI InChI=1S/C28H32N6O3S/c29-28(30)34-13-5-6-19(18-34)16-32-27(35)26(15-22-17-31-25-10-4-3-9-24(22)25)33-38(36,37)23-12-11-20-7-1-2-8-21(20)14-23/h1-4,7-12,14,17,19,26,31,33H,5-6,13,15-16,18H2,(H3,29,30)(H,32,35)/t19-,26-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
130n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037976
PNG
(CHEMBL341260 | {Benzyl-[(S)-3-[((S)-1-carbamimidoy...)
Show SMILES NC(=N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)Cc2ccccc2)C1
Show InChI InChI=1S/C30H36N6O6S/c31-30(32)35-14-6-9-22(19-35)17-33-27(37)16-26(29(40)36(20-28(38)39)18-21-7-2-1-3-8-21)34-43(41,42)25-13-12-23-10-4-5-11-24(23)15-25/h1-5,7-8,10-13,15,22,26,34H,6,9,14,16-20H2,(H3,31,32)(H,33,37)(H,38,39)/t22-,26-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
150n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037981
PNG
(CHEMBL103102 | CHEMBL216318 | Piperidine-1-carboxa...)
Show SMILES NC(=N)N1CCCCC1
Show InChI InChI=1S/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
150n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50038002
PNG
(Benzamidine (Protonated) | CHEMBL20936 | CHEMBL537...)
Show SMILES NC(=N)c1ccccc1
Show InChI InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
300n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037990
PNG
(CHEMBL539815 | {Butyl-[(S)-3-[((S)-1-carbamimidoyl...)
Show SMILES CCCCN(CC(=O)OCC)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C29H42N6O6S/c1-3-5-14-34(20-27(37)41-4-2)28(38)25(17-26(36)32-18-21-9-8-15-35(19-21)29(30)31)33-42(39,40)24-13-12-22-10-6-7-11-23(22)16-24/h6-7,10-13,16,21,25,33H,3-5,8-9,14-15,17-20H2,1-2H3,(H3,30,31)(H,32,36)/t21-,25-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
330n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037981
PNG
(CHEMBL103102 | CHEMBL216318 | Piperidine-1-carboxa...)
Show SMILES NC(=N)N1CCCCC1
Show InChI InChI=1S/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
360n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037989
PNG
(CHEMBL544131 | N-(1-Carbamimidoyl-piperidin-3-ylme...)
Show SMILES NC(=N)N1CCCC(CNC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C1
Show InChI InChI=1S/C19H25N5O3S/c20-19(21)24-9-3-4-14(13-24)11-22-18(25)12-23-28(26,27)17-8-7-15-5-1-2-6-16(15)10-17/h1-2,5-8,10,14,23H,3-4,9,11-13H2,(H3,20,21)(H,22,25)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
480n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037999
PNG
((S)-N-(1-Carbamimidoyl-piperidin-3-ylmethyl)-3-(1H...)
Show SMILES NC(=N)N1CCCC(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3ccccc3c2)C1
Show InChI InChI=1S/C28H32N6O3S/c29-28(30)34-13-5-6-19(18-34)16-32-27(35)26(15-22-17-31-25-10-4-3-9-24(22)25)33-38(36,37)23-12-11-20-7-1-2-8-21(20)14-23/h1-4,7-12,14,17,19,26,31,33H,5-6,13,15-16,18H2,(H3,29,30)(H,32,35)/t19?,26-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
660n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037994
PNG
((2R,4R)-1-[(S)-3-[((S)-1-Carbamimidoyl-piperidin-3...)
Show SMILES C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C28H38N6O6S/c1-18-10-12-34(24(13-18)27(37)38)26(36)23(15-25(35)31-16-19-5-4-11-33(17-19)28(29)30)32-41(39,40)22-9-8-20-6-2-3-7-21(20)14-22/h2-3,6-9,14,18-19,23-24,32H,4-5,10-13,15-17H2,1H3,(H3,29,30)(H,31,35)(H,37,38)/t18-,19+,23+,24-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
780n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037983
PNG
((2R,4R)-1-[(S)-3-[((S)-1-Carbamimidoyl-piperidin-3...)
Show SMILES CCOC(=O)[C@H]1C[C@H](C)CCN1C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C30H42N6O6S/c1-3-42-29(39)26-15-20(2)12-14-36(26)28(38)25(17-27(37)33-18-21-7-6-13-35(19-21)30(31)32)34-43(40,41)24-11-10-22-8-4-5-9-23(22)16-24/h4-5,8-11,16,20-21,25-26,34H,3,6-7,12-15,17-19H2,1-2H3,(H3,31,32)(H,33,37)/t20-,21+,25+,26-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.10E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037988
PNG
(1-[(S)-3-[(1-Carbamimidoyl-piperidin-3-ylmethyl)-c...)
Show SMILES NC(=N)N1CCCC(CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(CC2)C(O)=O)C1
Show InChI InChI=1S/C27H36N6O6S/c28-27(29)33-11-3-4-18(17-33)16-30-24(34)15-23(25(35)32-12-9-20(10-13-32)26(36)37)31-40(38,39)22-8-7-19-5-1-2-6-21(19)14-22/h1-2,5-8,14,18,20,23,31H,3-4,9-13,15-17H2,(H3,28,29)(H,30,34)(H,36,37)/t18?,23-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.40E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of human thrombin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037991
PNG
(CHEMBL325166 | NAPSAGATRAN | Ro-46-6240 | {[(S)-3-...)
Show SMILES NC(=N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)C2CC2)C1
Show InChI InChI=1S/C26H34N6O6S/c27-26(28)31-11-3-4-17(15-31)14-29-23(33)13-22(25(36)32(16-24(34)35)20-8-9-20)30-39(37,38)21-10-7-18-5-1-2-6-19(18)12-21/h1-2,5-7,10,12,17,20,22,30H,3-4,8-9,11,13-16H2,(H3,27,28)(H,29,33)(H,34,35)/t17-,22-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
1.90E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037984
PNG
(CHEMBL339094 | {Butyl-[(S)-3-[((S)-1-carbamimidoyl...)
Show SMILES CCCCN(CC(O)=O)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C27H38N6O6S/c1-2-3-12-32(18-25(35)36)26(37)23(15-24(34)30-16-19-7-6-13-33(17-19)27(28)29)31-40(38,39)22-11-10-20-8-4-5-9-21(20)14-22/h4-5,8-11,14,19,23,31H,2-3,6-7,12-13,15-18H2,1H3,(H3,28,29)(H,30,34)(H,35,36)/t19-,23-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.10E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037995
PNG
(CHEMBL338669 | {[(S)-3-[((S)-1-Carbamimidoyl-piper...)
Show SMILES NC(=N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)C2CCCCC2)C1
Show InChI InChI=1S/C29H40N6O6S/c30-29(31)34-14-6-7-20(18-34)17-32-26(36)16-25(28(39)35(19-27(37)38)23-10-2-1-3-11-23)33-42(40,41)24-13-12-21-8-4-5-9-22(21)15-24/h4-5,8-9,12-13,15,20,23,25,33H,1-3,6-7,10-11,14,16-19H2,(H3,30,31)(H,32,36)(H,37,38)/t20-,25-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.80E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037980
PNG
(1-[(S)-3-[(1-Carbamimidoyl-piperidin-3-ylmethyl)-c...)
Show SMILES CCOC(=O)C1CCN(CC1)C(=O)[C@H](CC(=O)NCC1CCCN(C1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C29H40N6O6S/c1-2-41-28(38)22-11-14-34(15-12-22)27(37)25(17-26(36)32-18-20-6-5-13-35(19-20)29(30)31)33-42(39,40)24-10-9-21-7-3-4-8-23(21)16-24/h3-4,7-10,16,20,22,25,33H,2,5-6,11-15,17-19H2,1H3,(H3,30,31)(H,32,36)/t20?,25-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
5.40E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037993
PNG
((S)-N-(1-Carbamimidoyl-piperidin-3-ylmethyl)-4-mor...)
Show SMILES NC(=N)N1CCCC(CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCOCC2)C1
Show InChI InChI=1S/C25H34N6O5S/c26-25(27)31-9-3-4-18(17-31)16-28-23(32)15-22(24(33)30-10-12-36-13-11-30)29-37(34,35)21-8-7-19-5-1-2-6-20(19)14-21/h1-2,5-8,14,18,22,29H,3-4,9-13,15-17H2,(H3,26,27)(H,28,32)/t18?,22-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
7.50E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037979
PNG
(CHEMBL539559 | {Benzyl-[(S)-3-[((S)-1-carbamimidoy...)
Show SMILES CCOC(=O)CN(Cc1ccccc1)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C32H40N6O6S/c1-2-44-30(40)22-38(20-23-9-4-3-5-10-23)31(41)28(18-29(39)35-19-24-11-8-16-37(21-24)32(33)34)36-45(42,43)27-15-14-25-12-6-7-13-26(25)17-27/h3-7,9-10,12-15,17,24,28,36H,2,8,11,16,18-22H2,1H3,(H3,33,34)(H,35,39)/t24-,28-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
8.60E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037974
PNG
((R)-N-((S)-1-Carbamimidoyl-piperidin-3-ylmethyl)-2...)
Show SMILES N\C([NH-])=[N+]1/CCCC(CNC(=O)C(Cc2ccc(cc2)[N+]([O-])=O)NS(=O)(=O)c2ccc3ccccc3c2)C1
Show InChI InChI=1S/C26H30N6O5S/c27-26(28)31-13-3-4-19(17-31)16-29-25(33)24(14-18-7-10-22(11-8-18)32(34)35)30-38(36,37)23-12-9-20-5-1-2-6-21(20)15-23/h1-2,5-12,15,19,24,30H,3-4,13-14,16-17H2,(H4,27,28,29,33)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.20E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037992
PNG
((R)-N-((S)-1-Carbamimidoyl-piperidin-3-ylmethyl)-3...)
Show SMILES NC(=N)N1CCC[C@@H](CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3ccccc3c2)C1
Show InChI InChI=1S/C28H32N6O3S/c29-28(30)34-13-5-6-19(18-34)16-32-27(35)26(15-22-17-31-25-10-4-3-9-24(22)25)33-38(36,37)23-12-11-20-7-1-2-8-21(20)14-23/h1-4,7-12,14,17,19,26,31,33H,5-6,13,15-16,18H2,(H3,29,30)(H,32,35)/t19-,26+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.70E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037972
PNG
(CHEMBL128980 | {[(S)-3-[((S)-1-Carbamimidoyl-piper...)
Show SMILES CN(CC(O)=O)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C24H32N6O6S/c1-29(15-22(32)33)23(34)20(12-21(31)27-13-16-5-4-10-30(14-16)24(25)26)28-37(35,36)19-9-8-17-6-2-3-7-18(17)11-19/h2-3,6-9,11,16,20,28H,4-5,10,12-15H2,1H3,(H3,25,26)(H,27,31)(H,32,33)/t16-,20-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.00E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037982
PNG
((R)-3-(4-Acetylamino-phenyl)-N-(1-carbamimidoyl-pi...)
Show SMILES CC(=O)Nc1ccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)NCC2CCCN(C2)C(N)=N)cc1
Show InChI InChI=1S/C28H34N6O4S/c1-19(35)32-24-11-8-20(9-12-24)15-26(27(36)31-17-21-5-4-14-34(18-21)28(29)30)33-39(37,38)25-13-10-22-6-2-3-7-23(22)16-25/h2-3,6-13,16,21,26,33H,4-5,14-15,17-18H2,1H3,(H3,29,30)(H,31,36)(H,32,35)/t21?,26-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.00E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037978
PNG
(CHEMBL543893 | {[(S)-3-[((S)-1-Carbamimidoyl-piper...)
Show SMILES CCOC(=O)CN(C)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H36N6O6S/c1-3-38-24(34)17-31(2)25(35)22(14-23(33)29-15-18-7-6-12-32(16-18)26(27)28)30-39(36,37)21-11-10-19-8-4-5-9-20(19)13-21/h4-5,8-11,13,18,22,30H,3,6-7,12,14-17H2,1-2H3,(H3,27,28)(H,29,33)/t18-,22-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.30E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037973
PNG
((R)-N-((S)-1-Carbamimidoyl-piperidin-3-ylmethyl)-2...)
Show SMILES NC(=N)N1CCC[C@@H](CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)C1
Show InChI InChI=1S/C26H31N5O3S/c27-26(28)31-14-6-9-20(18-31)17-29-25(32)24(15-19-7-2-1-3-8-19)30-35(33,34)23-13-12-21-10-4-5-11-22(21)16-23/h1-5,7-8,10-13,16,20,24,30H,6,9,14-15,17-18H2,(H3,27,28)(H,29,32)/t20-,24+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
2.60E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037999
PNG
((S)-N-(1-Carbamimidoyl-piperidin-3-ylmethyl)-3-(1H...)
Show SMILES NC(=N)N1CCCC(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3ccccc3c2)C1
Show InChI InChI=1S/C28H32N6O3S/c29-28(30)34-13-5-6-19(18-34)16-32-27(35)26(15-22-17-31-25-10-4-3-9-24(22)25)33-38(36,37)23-12-11-20-7-1-2-8-21(20)14-23/h1-4,7-12,14,17,19,26,31,33H,5-6,13,15-16,18H2,(H3,29,30)(H,32,35)/t19?,26-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.70E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037985
PNG
(CHEMBL553963 | {[(S)-3-[((S)-1-Carbamimidoyl-piper...)
Show SMILES CCOC(=O)CN(C1CCCCC1)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C31H44N6O6S/c1-2-43-29(39)21-37(25-12-4-3-5-13-25)30(40)27(18-28(38)34-19-22-9-8-16-36(20-22)31(32)33)35-44(41,42)26-15-14-23-10-6-7-11-24(23)17-26/h6-7,10-11,14-15,17,22,25,27,35H,2-5,8-9,12-13,16,18-21H2,1H3,(H3,32,33)(H,34,38)/t22-,27-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.70E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037997
PNG
((S)-4-Azocan-1-yl-N-(1-carbamimidoyl-piperidin-3-y...)
Show SMILES NC(=N)N1CCCC(CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCCC2)C1
Show InChI InChI=1S/C28H40N6O4S/c29-28(30)34-16-8-9-21(20-34)19-31-26(35)18-25(27(36)33-14-6-2-1-3-7-15-33)32-39(37,38)24-13-12-22-10-4-5-11-23(22)17-24/h4-5,10-13,17,21,25,32H,1-3,6-9,14-16,18-20H2,(H3,29,30)(H,31,35)/t21?,25-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.80E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037998
PNG
(CHEMBL543419 | {[(S)-3-[((S)-1-Carbamimidoyl-piper...)
Show SMILES CCOC(=O)CN(C1CC1)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C28H38N6O6S/c1-2-40-26(36)18-34(22-10-11-22)27(37)24(15-25(35)31-16-19-6-5-13-33(17-19)28(29)30)32-41(38,39)23-12-9-20-7-3-4-8-21(20)14-23/h3-4,7-9,12,14,19,22,24,32H,2,5-6,10-11,13,15-18H2,1H3,(H3,29,30)(H,31,35)/t19-,24-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.00E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037974
PNG
((R)-N-((S)-1-Carbamimidoyl-piperidin-3-ylmethyl)-2...)
Show SMILES N\C([NH-])=[N+]1/CCCC(CNC(=O)C(Cc2ccc(cc2)[N+]([O-])=O)NS(=O)(=O)c2ccc3ccccc3c2)C1
Show InChI InChI=1S/C26H30N6O5S/c27-26(28)31-13-3-4-19(17-31)16-29-25(33)24(14-18-7-10-22(11-8-18)32(34)35)30-38(36,37)23-12-9-20-5-1-2-6-21(20)15-23/h1-2,5-12,15,19,24,30H,3-4,13-14,16-17H2,(H4,27,28,29,33)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.10E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037977
PNG
((R)-N-(1-Carbamimidoyl-piperidin-3-ylmethyl)-2-(na...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)NCC2CCCN(C2)C(N)=N)cc1
Show InChI InChI=1S/C33H38N6O5S2/c1-23-8-15-29(16-9-23)45(41,42)37-28-13-10-24(11-14-28)19-31(32(40)36-21-25-5-4-18-39(22-25)33(34)35)38-46(43,44)30-17-12-26-6-2-3-7-27(26)20-30/h2-3,6-17,20,25,31,37-38H,4-5,18-19,21-22H2,1H3,(H3,34,35)(H,36,40)/t25?,31-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.20E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037987
PNG
((R)-N-(1-Carbamimidoyl-piperidin-3-ylmethyl)-3-(1H...)
Show SMILES NC(=N)N1CCCC(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3ccccc3c2)C1
Show InChI InChI=1S/C28H32N6O3S/c29-28(30)34-13-5-6-19(18-34)16-32-27(35)26(15-22-17-31-25-10-4-3-9-24(22)25)33-38(36,37)23-12-11-20-7-1-2-8-21(20)14-23/h1-4,7-12,14,17,19,26,31,33H,5-6,13,15-16,18H2,(H3,29,30)(H,32,35)/t19?,26-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.30E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037973
PNG
((R)-N-((S)-1-Carbamimidoyl-piperidin-3-ylmethyl)-2...)
Show SMILES NC(=N)N1CCC[C@@H](CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)C1
Show InChI InChI=1S/C26H31N5O3S/c27-26(28)31-14-6-9-20(18-31)17-29-25(32)24(15-19-7-2-1-3-8-19)30-35(33,34)23-13-12-21-10-4-5-11-22(21)16-23/h1-5,7-8,10-13,16,20,24,30H,6,9,14-15,17-18H2,(H3,27,28)(H,29,32)/t20-,24+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
4.20E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037990
PNG
(CHEMBL539815 | {Butyl-[(S)-3-[((S)-1-carbamimidoyl...)
Show SMILES CCCCN(CC(=O)OCC)C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C29H42N6O6S/c1-3-5-14-34(20-27(37)41-4-2)28(38)25(17-26(36)32-18-21-9-8-15-35(19-21)29(30)31)33-42(39,40)24-13-12-22-10-6-7-11-23(22)16-24/h6-7,10-13,16,21,25,33H,3-5,8-9,14-15,17-20H2,1-2H3,(H3,30,31)(H,32,36)/t21-,25-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
4.80E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037989
PNG
(CHEMBL544131 | N-(1-Carbamimidoyl-piperidin-3-ylme...)
Show SMILES NC(=N)N1CCCC(CNC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C1
Show InChI InChI=1S/C19H25N5O3S/c20-19(21)24-9-3-4-14(13-24)11-22-18(25)12-23-28(26,27)17-8-7-15-5-1-2-6-16(15)10-17/h1-2,5-8,10,14,23H,3-4,9,11-13H2,(H3,20,21)(H,22,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
7.50E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50038000
PNG
((R)-N-((R)-1-Carbamimidoyl-piperidin-3-ylmethyl)-3...)
Show SMILES NC(=N)N1CCC[C@H](CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3ccccc3c2)C1
Show InChI InChI=1S/C28H32N6O3S/c29-28(30)34-13-5-6-19(18-34)16-32-27(35)26(15-22-17-31-25-10-4-3-9-24(22)25)33-38(36,37)23-12-11-20-7-1-2-8-21(20)14-23/h1-4,7-12,14,17,19,26,31,33H,5-6,13,15-16,18H2,(H3,29,30)(H,32,35)/t19-,26-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.30E+5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50037988
PNG
(1-[(S)-3-[(1-Carbamimidoyl-piperidin-3-ylmethyl)-c...)
Show SMILES NC(=N)N1CCCC(CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(CC2)C(O)=O)C1
Show InChI InChI=1S/C27H36N6O6S/c28-27(29)33-11-3-4-18(17-33)16-30-24(34)15-23(25(35)32-12-9-20(10-13-32)26(36)37)31-40(38,39)22-8-7-19-5-1-2-6-21(19)14-22/h1-2,5-8,14,18,20,23,31H,3-4,9-13,15-17H2,(H3,28,29)(H,30,34)(H,36,37)/t18?,23-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.30E+5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity by measuring the inhibition of bovine trypsin


J Med Chem 37: 3889-901 (1994)


Article DOI: 10.1021/jm00049a008
BindingDB Entry DOI: 10.7270/Q25X29KK
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%