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7 similar compounds to monomer 50075931

Compile data set for download or QSAR
Wt: 488.6
BDBM50075927
Wt: 512.7
BDBM50075930
Wt: 526.7
BDBM50075935
Wt: 541.7
BDBM50075936
Wt: 542.7
BDBM50075938
Wt: 537.7
BDBM50075940
Wt: 528.7
BDBM50075941

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50075927,50075930,50075935,50075936,50075938,50075940,50075941   
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
Prothrombin


(Homo sapiens (Human))
BDBM50075938
PNG
(3-(3-Methoxy-4-pyrrolidin-1-ylmethyl-benzyl)-2-[4-...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(OCCN3CCCC3)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C33H38N2O3S/c1-37-31-21-24(6-7-26(31)23-35-16-4-5-17-35)20-30-29-13-10-27(36)22-32(29)39-33(30)25-8-11-28(12-9-25)38-19-18-34-14-2-3-15-34/h6-13,21-22,36H,2-5,14-20,23H2,1H3
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PubMed
0.900n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


Article DOI: 10.1016/s0960-894x(99)00074-8
BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50075935
PNG
(3-(3-Methyl-4-pyrrolidin-1-ylmethyl-benzyl)-2-[4-(...)
Show SMILES Cc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(OCCN3CCCC3)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C33H38N2O2S/c1-24-20-25(6-7-27(24)23-35-16-4-5-17-35)21-31-30-13-10-28(36)22-32(30)38-33(31)26-8-11-29(12-9-26)37-19-18-34-14-2-3-15-34/h6-13,20,22,36H,2-5,14-19,21,23H2,1H3
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Article
PubMed
1.90n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


Article DOI: 10.1016/s0960-894x(99)00074-8
BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50075927
PNG
(2-[4-(2-Amino-ethoxy)-phenyl]-3-(3-methoxy-4-pyrro...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(OCCN)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C29H32N2O3S/c1-33-27-17-20(4-5-22(27)19-31-13-2-3-14-31)16-26-25-11-8-23(32)18-28(25)35-29(26)21-6-9-24(10-7-21)34-15-12-30/h4-11,17-18,32H,2-3,12-16,19,30H2,1H3
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3.80n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


Article DOI: 10.1016/s0960-894x(99)00074-8
BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50075930
PNG
(2-[4-(2-Pyrrolidin-1-yl-ethoxy)-phenyl]-3-(4-pyrro...)
Show SMILES Oc1ccc2c(Cc3ccc(CN4CCCC4)cc3)c(sc2c1)-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C32H36N2O2S/c35-27-11-14-29-30(21-24-5-7-25(8-6-24)23-34-17-3-4-18-34)32(37-31(29)22-27)26-9-12-28(13-10-26)36-20-19-33-15-1-2-16-33/h5-14,22,35H,1-4,15-21,23H2
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4.10n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


Article DOI: 10.1016/s0960-894x(99)00074-8
BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50075941
PNG
(3-(3-Hydroxy-4-pyrrolidin-1-ylmethyl-benzyl)-2-[4-...)
Show SMILES Oc1ccc2c(Cc3ccc(CN4CCCC4)c(O)c3)c(sc2c1)-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C32H36N2O3S/c35-26-9-12-28-29(19-23-5-6-25(30(36)20-23)22-34-15-3-4-16-34)32(38-31(28)21-26)24-7-10-27(11-8-24)37-18-17-33-13-1-2-14-33/h5-12,20-21,35-36H,1-4,13-19,22H2
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PubMed
5.10n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


Article DOI: 10.1016/s0960-894x(99)00074-8
BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50075940
PNG
(5-{6-Hydroxy-2-[4-(2-pyrrolidin-1-yl-ethoxy)-pheny...)
Show SMILES Oc1ccc2c(Cc3ccc(CN4CCCC4)c(c3)C#N)c(sc2c1)-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C33H35N3O2S/c34-22-27-19-24(5-6-26(27)23-36-15-3-4-16-36)20-31-30-12-9-28(37)21-32(30)39-33(31)25-7-10-29(11-8-25)38-18-17-35-13-1-2-14-35/h5-12,19,21,37H,1-4,13-18,20,23H2
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Article
PubMed
7.20n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


Article DOI: 10.1016/s0960-894x(99)00074-8
BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50075936
PNG
(3-(3-Aminomethyl-4-pyrrolidin-1-ylmethyl-benzyl)-2...)
Show SMILES NCc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(OCCN3CCCC3)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C33H39N3O2S/c34-22-27-19-24(5-6-26(27)23-36-15-3-4-16-36)20-31-30-12-9-28(37)21-32(30)39-33(31)25-7-10-29(11-8-25)38-18-17-35-13-1-2-14-35/h5-12,19,21,37H,1-4,13-18,20,22-23,34H2
PDB

UniProtKB/SwissProt

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PC sid
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Article
PubMed
11n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


Article DOI: 10.1016/s0960-894x(99)00074-8
BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair