BindingDB logo
myBDB logout

7 similar compounds to monomer 50125858

Wt: 429.5
BDBM29388
Purchase
Wt: 457.5
BDBM50182189
Wt: 485.6
BDBM50210423
Wt: 486.5
BDBM50087839
Purchase
Wt: 183.1
BDBM50129035
Purchase
Wt: 3821.2
BDBM50183867
Wt: 388.3
BDBM50182195

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 26 hits for monomerid = 29388,50182189,50210423,50087839,50129035,50183867,50182195   
Target
(Institution)
LigandTarget
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
Prothrombin


(Homo sapiens (human))
BDBM29388
PNG
(Exanta | Melagatran)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1
Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
PubMed
1.20n/an/an/an/an/an/an/an/a



Life Science R&D, LGCI

Curated by ChEMBL


Assay Description
Binding affinity against human thrombin


Bioorg Med Chem Lett 12: 1017-22 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (human))
BDBM29388
PNG
(Exanta | Melagatran)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1
Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
PubMed
2n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tissue-type plasminogen activator


(Homo sapiens (human))
BDBM29388
PNG
(Exanta | Melagatran)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1
Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
Article
PubMed
1.51E+3n/an/an/an/an/an/an/an/a



LG Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of human t-PA


Bioorg Med Chem Lett 23: 4779-84 (2013)

More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM29388
PNG
(Exanta | Melagatran)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1
Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
Article
PubMed
1.80E+3n/an/an/an/an/an/an/an/a



LG Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of human plasmin


Bioorg Med Chem Lett 23: 4779-84 (2013)

More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM29388
PNG
(Exanta | Melagatran)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1
Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
Article
PubMed
3.68E+3n/an/an/an/an/an/an/an/a



LG Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 23: 4779-84 (2013)

More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM29388
PNG
(Exanta | Melagatran)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1
Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
Article
PubMed
n/an/a 1.73E+4n/an/an/an/an/an/a



Abbott GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of F10a


Bioorg Med Chem Lett 16: 2641-7 (2006)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM29388
PNG
(Exanta | Melagatran)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1
Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
Article
PubMed
n/an/a 69n/an/an/an/an/an/a



Abbott GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 16: 2641-7 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (human))
BDBM50182189
PNG
(CHEMBL207187 | {(R)-2-[(S)-2-(4-carbamimidoyl-benz...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1
Show InChI InChI=1S/C24H35N5O4/c25-22(26)18-10-8-17(9-11-18)14-28-23(32)20-7-4-12-29(20)24(33)19(27-15-21(30)31)13-16-5-2-1-3-6-16/h8-11,16,19-20,27H,1-7,12-15H2,(H3,25,26)(H,28,32)(H,30,31)/t19-,20+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
n/an/a 2.70n/an/an/an/an/an/a



Abbott GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of thrombin by chromogenic assay


Bioorg Med Chem Lett 16: 2648-53 (2006)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM29388
PNG
(Exanta | Melagatran)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1
Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
Article
PubMed
n/an/a 69.2n/an/an/an/an/an/a



Abbott GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of thrombin by chromogenic assay


Bioorg Med Chem Lett 16: 2648-53 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (human))
BDBM50210423
PNG
((2S,3aS,7aS)-1-[(S)-2-((R)-2-hydroxy-propionylamin...)
Show SMILES CC[C@H](C)[C@@H](NC(=O)[C@@H](C)O)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C26H39N5O4/c1-4-15(2)22(30-24(33)16(3)32)26(35)31-20-8-6-5-7-19(20)13-21(31)25(34)29-14-17-9-11-18(12-10-17)23(27)28/h9-12,15-16,19-22,32H,4-8,13-14H2,1-3H3,(H3,27,28)(H,29,34)(H,30,33)/t15-,16+,19-,20-,21-,22+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

AffyNet 
Article
PubMed
n/an/a 53n/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 17: 3480-5 (2007)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM29388
PNG
(Exanta | Melagatran)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1
Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
Article
PubMed
n/an/a 4.70n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration of compound against human thrombin


J Med Chem 46: 1165-79 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (human))
BDBM29388
PNG
(Exanta | Melagatran)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1
Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

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



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mi...


Bioorg Med Chem Lett 24: 821-7 (2014)

More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM29388
PNG
(Exanta | Melagatran)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1
Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
Article
PubMed
n/an/a 2.10E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 10a using S-2765 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mi...


Bioorg Med Chem Lett 24: 821-7 (2014)

More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (human))
BDBM29388
PNG
(Exanta | Melagatran)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1
Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
Article
PubMed
n/an/a 1.30E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human APC using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotom...


Bioorg Med Chem Lett 24: 821-7 (2014)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50087839
PNG
(CHEMBL3426801)
Show SMILES CC1(C)CC(=O)C2=C(C1)OC1=C(C2c2ccc(OCc3ccccc3CO)cc2)C(=O)CC(C)(C)C1
Show InChI InChI=1S/C31H34O5/c1-30(2)13-23(33)28-25(15-30)36-26-16-31(3,4)14-24(34)29(26)27(28)19-9-11-22(12-10-19)35-18-21-8-6-5-7-20(21)17-32/h5-12,27,32H,13-18H2,1-4H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
Article
PubMed
n/an/an/an/a 1.00E+3n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human delta opioid receptor-1 expressed in CHO cells assessed as potentiation of leu-enkephalin-induced response af...


J Med Chem 58: 4220-9 (2015)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM50087839
PNG
(CHEMBL3426801)
Show SMILES CC1(C)CC(=O)C2=C(C1)OC1=C(C2c2ccc(OCc3ccccc3CO)cc2)C(=O)CC(C)(C)C1
Show InChI InChI=1S/C31H34O5/c1-30(2)13-23(33)28-25(15-30)36-26-16-31(3,4)14-24(34)29(26)27(28)19-9-11-22(12-10-19)35-18-21-8-6-5-7-20(21)17-32/h5-12,27,32H,13-18H2,1-4H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
Article
PubMed
n/an/an/an/a 1.00E+4n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mu opioid receptor-1 expressed in CHO cells assessed as potentiation of endomorphin 1-induced response after ...


J Med Chem 58: 4220-9 (2015)

More data for this
Ligand-Target Pair
Metallo-beta-lactamase VIM-2 (VIM-2)


(Pseudomonas aeruginosa (g-Proteobacteria))
BDBM50129035
PNG
(CHEMBL1778133)
Show SMILES Cn1c(S)nnc1C(F)(F)F
Show InChI InChI=1S/C4H4F3N3S/c1-10-2(4(5,6)7)8-9-3(10)11/h1H3,(H,9,11)
PDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
PubMed
n/an/a 2.32E+5n/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3) using nitrocefin as substrate prei...


J Med Chem 58: 8671-82 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metallo-beta-lactamase VIM-2 (VIM-2)


(Pseudomonas aeruginosa (g-Proteobacteria))
BDBM50129035
PNG
(CHEMBL1778133)
Show SMILES Cn1c(S)nnc1C(F)(F)F
Show InChI InChI=1S/C4H4F3N3S/c1-10-2(4(5,6)7)8-9-3(10)11/h1H3,(H,9,11)
PDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
PubMed
n/an/an/a 1.45E+5n/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Binding affinity to Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3) measured for 15 secs by SPR ...


J Med Chem 58: 8671-82 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucagon-like peptide 2 receptor


(Homo sapiens)
BDBM50183867
PNG
(CHEMBL3823985)
Show SMILES CCCCC(NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(C)C
Show InChI InChI=1/C176H271N43O52/c1-25-30-52-107(195-152(248)111(57-59-132(229)230)196-161(257)123(74-135(235)236)208-168(264)127(83-221)212-158(254)116(66-99-45-34-31-35-46-99)204-167(263)126(82-220)193-131(228)81-188-148(244)121(72-133(231)232)192-130(227)80-187-147(243)105(178)70-103-79-183-84-189-103)150(246)202-118(68-101-49-38-33-39-50-101)166(262)218-144(98(24)224)175(271)216-140(92(18)28-4)171(267)209-114(64-87(10)11)157(253)207-125(76-137(239)240)162(258)200-113(63-86(8)9)156(252)199-112(62-85(6)7)155(251)191-94(20)145(241)190-95(21)146(242)194-109(55-44-61-184-176(181)182)151(247)206-124(75-136(237)238)163(259)203-117(67-100-47-36-32-37-48-100)165(261)215-139(91(17)27-3)170(266)210-120(71-129(180)226)160(256)205-119(69-102-78-185-106-53-41-40-51-104(102)106)159(255)201-115(65-88(12)13)164(260)214-138(90(16)26-2)169(265)198-110(56-58-128(179)225)154(250)217-142(96(22)222)173(269)197-108(54-42-43-60-177)153(249)213-141(93(19)29-5)172(268)219-143(97(23)223)174(270)211-122(73-134(233)234)149(245)186-77-89(14)15/h31-41,45-51,53,78-79,84-98,105,107-127,138-144,185,220-224H,25-30,42-44,52,54-77,80-83,177-178H2,1-24H3,(H2,179,225)(H2,180,226)(H,183,189)(H,186,245)(H,187,243)(H,188,244)(H,190,241)(H,191,251)(H,192,227)(H,193,228)(H,194,242)(H,195,248)(H,196,257)(H,197,269)(H,198,265)(H,199,252)(H,200,258)(H,201,255)(H,202,246)(H,203,259)(H,204,263)(H,205,256)(H,206,247)(H,207,253)(H,208,264)(H,209,267)(H,210,266)(H,211,270)(H,212,254)(H,213,249)(H,214,260)(H,215,261)(H,216,271)(H,217,250)(H,218,262)(H,219,268)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H4,181,182,184)/t90-,91-,92-,93-,94-,95-,96+,97+,98+,105-,107?,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118+,119-,120-,121-,122-,123-,124-,125-,126-,127-,138-,139-,140-,141-,142-,143-,144-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/an/an/a 0.0600n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay


J Med Chem 59: 3129-39 (2016)

More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor


(Homo sapiens (Human))
BDBM50183867
PNG
(CHEMBL3823985)
Show SMILES CCCCC(NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(C)C
Show InChI InChI=1/C176H271N43O52/c1-25-30-52-107(195-152(248)111(57-59-132(229)230)196-161(257)123(74-135(235)236)208-168(264)127(83-221)212-158(254)116(66-99-45-34-31-35-46-99)204-167(263)126(82-220)193-131(228)81-188-148(244)121(72-133(231)232)192-130(227)80-187-147(243)105(178)70-103-79-183-84-189-103)150(246)202-118(68-101-49-38-33-39-50-101)166(262)218-144(98(24)224)175(271)216-140(92(18)28-4)171(267)209-114(64-87(10)11)157(253)207-125(76-137(239)240)162(258)200-113(63-86(8)9)156(252)199-112(62-85(6)7)155(251)191-94(20)145(241)190-95(21)146(242)194-109(55-44-61-184-176(181)182)151(247)206-124(75-136(237)238)163(259)203-117(67-100-47-36-32-37-48-100)165(261)215-139(91(17)27-3)170(266)210-120(71-129(180)226)160(256)205-119(69-102-78-185-106-53-41-40-51-104(102)106)159(255)201-115(65-88(12)13)164(260)214-138(90(16)26-2)169(265)198-110(56-58-128(179)225)154(250)217-142(96(22)222)173(269)197-108(54-42-43-60-177)153(249)213-141(93(19)29-5)172(268)219-143(97(23)223)174(270)211-122(73-134(233)234)149(245)186-77-89(14)15/h31-41,45-51,53,78-79,84-98,105,107-127,138-144,185,220-224H,25-30,42-44,52,54-77,80-83,177-178H2,1-24H3,(H2,179,225)(H2,180,226)(H,183,189)(H,186,245)(H,187,243)(H,188,244)(H,190,241)(H,191,251)(H,192,227)(H,193,228)(H,194,242)(H,195,248)(H,196,257)(H,197,269)(H,198,265)(H,199,252)(H,200,258)(H,201,255)(H,202,246)(H,203,259)(H,204,263)(H,205,256)(H,206,247)(H,207,253)(H,208,264)(H,209,267)(H,210,266)(H,211,270)(H,212,254)(H,213,249)(H,214,260)(H,215,261)(H,216,271)(H,217,250)(H,218,262)(H,219,268)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H4,181,182,184)/t90-,91-,92-,93-,94-,95-,96+,97+,98+,105-,107?,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118+,119-,120-,121-,122-,123-,124-,125-,126-,127-,138-,139-,140-,141-,142-,143-,144-/s2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/an/an/a>1.00E+3n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay


J Med Chem 59: 3129-39 (2016)

More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (human))
BDBM29388
PNG
(Exanta | Melagatran)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1
Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
Article
PubMed
n/an/a 3.06E+3n/an/an/an/an/an/a



Abbott GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of plasmin


Bioorg Med Chem Lett 16: 2641-7 (2006)

More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM29388
PNG
(Exanta | Melagatran)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1
Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
MMDB
PDB
PubMed
n/an/a 11n/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against trypsin


Bioorg Med Chem Lett 13: 2029-33 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (human))
BDBM29388
PNG
(Exanta | Melagatran)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1
Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
PubMed
n/an/a 4.70E+3n/an/an/an/an/an/a



Link£ping University

Curated by ChEMBL


Assay Description
In vitro for the inhibition of thrombin


J Med Chem 43: 1705-13 (2000)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50182195
PNG
(CHEMBL3819193)
Show SMILES Oc1cn(Cc2ccc(F)cc2)cc(C(=O)NCc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C20H15F3N2O3/c21-14-4-1-12(2-5-14)9-25-10-16(19(27)18(26)11-25)20(28)24-8-13-3-6-15(22)7-17(13)23/h1-7,10-11,26H,8-9H2,(H,24,28)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a 2.40E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 using [3H]TTP/ poly(rA)-oligo(dT)16 as substrate inc...


J Med Chem 59: 5051-62 (2016)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM29388
PNG
(Exanta | Melagatran)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1
Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
Article
PubMed
n/an/a 8n/an/an/an/a7.437



University of Kalmar



Assay Description
The thrombin inhibitor potency (IC50) was measured with a chromogenic substrate method in a robotic microplate processor, using 96-well, half-volume ...


J Med Chem 52: 2708-15 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (human))
BDBM29388
PNG
(Exanta | Melagatran)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1
Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
PubMed
n/an/a 69.2n/an/an/an/an/an/a



BASF AG

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thrombin


Bioorg Med Chem Lett 13: 2029-33 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)