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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Coagulation factor VII/Tissue factor' and Ligand = 'BDBM50326044'   
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
Coagulation factor VII/Tissue factor


(Homo sapiens (Human))
BDBM50326044
PNG
((2S,5S,8R,11S,14S,17S,20S,23S,26R,29S,32S,35S,38S,...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:44.46,78.83,8.8,98.103,21.33,57.58,114.119,77.80,129.134,wD:84.87,4.4,107.112,35.42,108.115,120.125,63.64,12.17,(10.8,-38.91,;10.78,-37.37,;12.1,-36.58,;9.43,-36.62,;9.4,-35.08,;8.05,-34.35,;6.73,-35.14,;6.75,-36.68,;5.38,-34.39,;4.06,-35.18,;2.73,-34.41,;2.7,-32.87,;1.4,-35.2,;1.43,-36.74,;2.78,-37.49,;2.8,-39.03,;1.45,-39.83,;4.15,-39.78,;.06,-34.45,;-1.27,-35.24,;-1.24,-36.78,;-2.61,-34.49,;-2.64,-32.95,;-1.41,-32.02,;-.16,-32.92,;1.07,-32,;.59,-30.54,;1.35,-29.19,;.57,-27.87,;-.98,-27.88,;-1.73,-29.22,;-.95,-30.55,;-3.93,-35.29,;-5.27,-34.53,;-5.3,-32.99,;-6.6,-35.32,;-6.57,-36.86,;-5.22,-37.61,;-5.2,-39.14,;-6.53,-39.94,;-3.86,-39.9,;-7.95,-34.58,;-9.27,-35.37,;-9.25,-36.91,;-10.62,-34.62,;-11.94,-35.41,;-10.64,-33.08,;-9.32,-32.29,;-9.34,-30.75,;-10.69,-30,;-8.02,-29.96,;5.36,-32.85,;6.68,-32.05,;4.02,-32.1,;10.73,-34.29,;10.7,-32.75,;12.07,-35.05,;13.39,-34.26,;13.37,-32.72,;14.69,-31.93,;14.74,-35.01,;14.76,-36.55,;16.05,-34.22,;17.4,-34.95,;17.43,-36.5,;18.67,-37.41,;19.89,-36.48,;21.16,-37.36,;20.71,-38.84,;21.51,-40.15,;20.77,-41.5,;19.23,-41.53,;18.43,-40.22,;19.18,-38.86,;18.73,-34.17,;18.71,-32.63,;20.08,-34.92,;21.4,-34.12,;21.38,-32.58,;20.03,-31.83,;22.66,-31.81,;22.74,-34.87,;22.77,-36.41,;24.06,-34.07,;25.41,-34.81,;25.43,-36.35,;26.69,-37.24,;27.94,-36.36,;29.17,-37.28,;28.67,-38.74,;29.42,-40.09,;28.63,-41.41,;27.09,-41.39,;26.34,-40.03,;27.14,-38.72,;26.73,-34.01,;26.71,-32.47,;28.06,-34.79,;29.38,-33.99,;29.36,-32.45,;30.68,-31.66,;30.66,-30.12,;29.29,-29.38,;31.98,-29.33,;30.73,-34.74,;30.76,-36.28,;32.05,-33.95,;33.41,-34.68,;33.43,-36.22,;32.11,-37.02,;34.75,-36.98,;34.73,-33.89,;34.71,-32.35,;36.06,-34.66,;37.38,-33.86,;37.36,-32.33,;38.68,-31.53,;38.73,-34.61,;38.76,-36.15,;40.05,-33.82,;41.4,-34.56,;41.43,-36.1,;42.78,-36.86,;42.8,-38.4,;41.46,-39.18,;44.14,-39.14,;42.73,-33.78,;42.7,-32.24,;44.07,-34.52,;45.39,-33.73,;45.37,-32.19,;46.7,-31.4,;46.67,-29.86,;47.99,-29.07,;47.97,-27.53,;46.61,-26.78,;49.29,-26.74,;46.74,-34.48,;48.06,-33.69,;46.77,-36.02,)|
Show InChI InChI=1S/C89H123N21O28S2/c1-41(2)32-60(104-85(134)71(42(3)4)108-77(126)57(24-29-69(119)120)98-80(129)61(33-45-36-94-52-17-10-7-14-48(45)52)102-76(125)55(22-27-67(115)116)97-74(123)51(90)21-26-66(113)114)79(128)106-64(39-139)84(133)103-63(35-47-38-96-54-19-12-9-16-50(47)54)82(131)110-72(43(5)111)86(135)105-62(34-46-37-95-53-18-11-8-15-49(46)53)81(130)99-58(25-30-70(121)122)78(127)109-73(44(6)112)87(136)107-65(40-140)83(132)100-56(23-28-68(117)118)75(124)101-59(88(137)138)20-13-31-93-89(91)92/h7-12,14-19,36-38,41-44,51,55-65,71-73,94-96,111-112,139-140H,13,20-35,39-40,90H2,1-6H3,(H,97,123)(H,98,129)(H,99,130)(H,100,132)(H,101,124)(H,102,125)(H,103,133)(H,104,134)(H,105,135)(H,106,128)(H,107,136)(H,108,126)(H,109,127)(H,110,131)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,137,138)(H4,91,92,93)/t43-,44-,51+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,71+,72+,73+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
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CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.5n/an/an/an/an/an/a



Laboratory of Molecular Biology, Medical Research Council

Curated by ChEMBL


Assay Description
Binding affinity to tissue factor/factor 7a


Nat Chem Biol 5: 502-7 (2009)


Article DOI: 10.1038/nchembio.184
BindingDB Entry DOI: 10.7270/Q2Z60P9P
More data for this
Ligand-Target Pair