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BDBM50069171 CHEMBL2373341::N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.0*2,6*]dec-4-yl)-pentyl]-2-(5-benzyl-3-hydroxymethyl-[1,2,4]triazol-1-yl)-acetamide

SMILES: [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CO)nc1Cc1ccccc1

InChI Key: InChIKey=MTEQHLOAHWLAMX-AWZWVWSRSA-N

Data: 3 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 3 hits for monomerid = 50069171   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069171
PNG
(CHEMBL2373341 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CO)nc1Cc1ccccc1
Show InChI InChI=1S/C27H40BN5O4/c1-26(2)19-14-20(26)27(3)21(15-19)36-28(37-27)22(11-7-8-12-29)30-25(35)16-33-24(31-23(17-34)32-33)13-18-9-5-4-6-10-18/h4-6,9-10,19-22,34H,7-8,11-17,29H2,1-3H3,(H,30,35)/t19-,20-,21+,22-,27-/m0/s1
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84n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50069171
PNG
(CHEMBL2373341 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CO)nc1Cc1ccccc1
Show InChI InChI=1S/C27H40BN5O4/c1-26(2)19-14-20(26)27(3)21(15-19)36-28(37-27)22(11-7-8-12-29)30-25(35)16-33-24(31-23(17-34)32-33)13-18-9-5-4-6-10-18/h4-6,9-10,19-22,34H,7-8,11-17,29H2,1-3H3,(H,30,35)/t19-,20-,21+,22-,27-/m0/s1
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>6.00E+3n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human coagulation factor Xa


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50069171
PNG
(CHEMBL2373341 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(CO)nc1Cc1ccccc1
Show InChI InChI=1S/C27H40BN5O4/c1-26(2)19-14-20(26)27(3)21(15-19)36-28(37-27)22(11-7-8-12-29)30-25(35)16-33-24(31-23(17-34)32-33)13-18-9-5-4-6-10-18/h4-6,9-10,19-22,34H,7-8,11-17,29H2,1-3H3,(H,30,35)/t19-,20-,21+,22-,27-/m0/s1
PDB
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Reactome pathway
KEGG

UniProtKB/SwissProt

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antibodypedia
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PC sid
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PubMed
7.70E+3n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human Coagulation factor VII


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair