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Compile Data Set for Download or QSAR

Found 1761 hits with Last Name = 'dong' and Initial = 'g'   
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
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)		BDBM50542790
PNG
(CHEMBL4647584)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C46H80N18O11/c1-4-25(2)33(43(72)58-26(3)38(50)68)61-41(70)29(12-9-17-54-46(51)52)59-40(69)28(11-5-6-15-47)60-42(71)30-13-10-19-63(30)32(65)21-53-16-7-8-18-62(20-14-27(48)45(73)74)22-31-35(66)36(67)44(75-31)64-24-57-34-37(49)55-23-56-39(34)64/h23-31,33,35-36,44,53,66-67H,4-22,47-48H2,1-3H3,(H2,50,68)(H,58,72)(H,59,69)(H,60,71)(H,61,70)(H,73,74)(H2,49,55,56)(H4,51,52,54)/t25-,26-,27-,28-,29-,30-,31+,33-,35+,36+,44+/m0/s1
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 0.130n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 120 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence ...

J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM294039
PNG
(Process 1 | US10106557, Compound 1)
Show SMILES Oc1cc(ccc1NC(=O)OCc1ccccc1)N1CCOCC1=O
Show InChI InChI=1S/C18H18N2O5/c21-16-10-14(20-8-9-24-12-17(20)22)6-7-15(16)19-18(23)25-11-13-4-2-1-3-5-13/h1-7,10,21H,8-9,11-12H2,(H,19,23)
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US Patent
 0.470n/an/an/an/an/an/a7.4n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The activity of the compound to be tested against prothrombinase was determined by the production of thrombin. In summary, 12.5 μL human factor ...

US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)		BDBM50542790
PNG
(CHEMBL4647584)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C46H80N18O11/c1-4-25(2)33(43(72)58-26(3)38(50)68)61-41(70)29(12-9-17-54-46(51)52)59-40(69)28(11-5-6-15-47)60-42(71)30-13-10-19-63(30)32(65)21-53-16-7-8-18-62(20-14-27(48)45(73)74)22-31-35(66)36(67)44(75-31)64-24-57-34-37(49)55-23-56-39(34)64/h23-31,33,35-36,44,53,66-67H,4-22,47-48H2,1-3H3,(H2,50,68)(H,58,72)(H,59,69)(H,60,71)(H,61,70)(H,73,74)(H2,49,55,56)(H4,51,52,54)/t25-,26-,27-,28-,29-,30-,31+,33-,35+,36+,44+/m0/s1
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 0.490n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 30 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence a...

J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)		BDBM50542790
PNG
(CHEMBL4647584)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C46H80N18O11/c1-4-25(2)33(43(72)58-26(3)38(50)68)61-41(70)29(12-9-17-54-46(51)52)59-40(69)28(11-5-6-15-47)60-42(71)30-13-10-19-63(30)32(65)21-53-16-7-8-18-62(20-14-27(48)45(73)74)22-31-35(66)36(67)44(75-31)64-24-57-34-37(49)55-23-56-39(34)64/h23-31,33,35-36,44,53,66-67H,4-22,47-48H2,1-3H3,(H2,50,68)(H,58,72)(H,59,69)(H,60,71)(H,61,70)(H,73,74)(H2,49,55,56)(H4,51,52,54)/t25-,26-,27-,28-,29-,30-,31+,33-,35+,36+,44+/m0/s1
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 0.620n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 90 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence a...

J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)		BDBM50542790
PNG
(CHEMBL4647584)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C46H80N18O11/c1-4-25(2)33(43(72)58-26(3)38(50)68)61-41(70)29(12-9-17-54-46(51)52)59-40(69)28(11-5-6-15-47)60-42(71)30-13-10-19-63(30)32(65)21-53-16-7-8-18-62(20-14-27(48)45(73)74)22-31-35(66)36(67)44(75-31)64-24-57-34-37(49)55-23-56-39(34)64/h23-31,33,35-36,44,53,66-67H,4-22,47-48H2,1-3H3,(H2,50,68)(H,58,72)(H,59,69)(H,60,71)(H,61,70)(H,73,74)(H2,49,55,56)(H4,51,52,54)/t25-,26-,27-,28-,29-,30-,31+,33-,35+,36+,44+/m0/s1
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 0.730n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 60 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence a...

J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)		BDBM50542789
PNG
(CHEMBL4647726)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C45H78N18O11/c1-4-24(2)32(42(71)57-25(3)37(49)67)60-40(69)28(11-7-16-53-45(50)51)58-39(68)27(10-5-6-14-46)59-41(70)29-12-8-18-62(29)31(64)20-52-15-9-17-61(19-13-26(47)44(72)73)21-30-34(65)35(66)43(74-30)63-23-56-33-36(48)54-22-55-38(33)63/h22-30,32,34-35,43,52,65-66H,4-21,46-47H2,1-3H3,(H2,49,67)(H,57,71)(H,58,68)(H,59,70)(H,60,69)(H,72,73)(H2,48,54,55)(H4,50,51,53)/t24-,25-,26-,27-,28-,29-,30+,32-,34+,35+,43+/m0/s1
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 0.780n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 60 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence a...

J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM294042
PNG
(US10106557, Compound 8)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)-n1ccccc1=O |r|
Show InChI InChI=1S/C21H16ClN3O5S/c22-18-7-6-17(31-18)20(27)23-10-16-14-11-29-15-9-12(24-8-2-1-3-19(24)26)4-5-13(15)25(14)21(28)30-16/h1-9,14,16H,10-11H2,(H,23,27)/t14-,16-/m0/s1
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US Patent
 0.900n/an/an/an/an/an/a7.4n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The activity of the compound to be tested against prothrombinase was determined by the production of thrombin. In summary, 12.5 μL human factor ...

US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM294039
PNG
(Process 1 | US10106557, Compound 1)
Show SMILES Oc1cc(ccc1NC(=O)OCc1ccccc1)N1CCOCC1=O
Show InChI InChI=1S/C18H18N2O5/c21-16-10-14(20-8-9-24-12-17(20)22)6-7-15(16)19-18(23)25-11-13-4-2-1-3-5-13/h1-7,10,21H,8-9,11-12H2,(H,19,23)
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US Patent
 1.01n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The inhibitory activity on coagulation factor Xa activity in human was measured by using Tris-HCl buffer (50 mM, pH 8.3, 150 mM NaCl). A buffer of 50...

US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)		BDBM50542789
PNG
(CHEMBL4647726)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C45H78N18O11/c1-4-24(2)32(42(71)57-25(3)37(49)67)60-40(69)28(11-7-16-53-45(50)51)58-39(68)27(10-5-6-14-46)59-41(70)29-12-8-18-62(29)31(64)20-52-15-9-17-61(19-13-26(47)44(72)73)21-30-34(65)35(66)43(74-30)63-23-56-33-36(48)54-22-55-38(33)63/h22-30,32,34-35,43,52,65-66H,4-21,46-47H2,1-3H3,(H2,49,67)(H,57,71)(H,58,68)(H,59,70)(H,60,69)(H,72,73)(H2,48,54,55)(H4,50,51,53)/t24-,25-,26-,27-,28-,29-,30+,32-,34+,35+,43+/m0/s1
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 1.30n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 120 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence ...

J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM294042
PNG
(US10106557, Compound 8)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)-n1ccccc1=O |r|
Show InChI InChI=1S/C21H16ClN3O5S/c22-18-7-6-17(31-18)20(27)23-10-16-14-11-29-15-9-12(24-8-2-1-3-19(24)26)4-5-13(15)25(14)21(28)30-16/h1-9,14,16H,10-11H2,(H,23,27)/t14-,16-/m0/s1
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US Patent
 1.92n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The inhibitory activity on coagulation factor Xa activity in human was measured by using Tris-HCl buffer (50 mM, pH 8.3, 150 mM NaCl). A buffer of 50...

US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50024354
PNG
(CHEMBL3330444 | US10106557, Compound 2)
Show SMILES [H][C@@]12COc3cc(ccc3N1C(=O)O[C@H]2CNC(=O)c1ccc(Cl)s1)N1CCCCC1=O |r|
Show InChI InChI=1S/C21H20ClN3O5S/c22-18-7-6-17(31-18)20(27)23-10-16-14-11-29-15-9-12(24-8-2-1-3-19(24)26)4-5-13(15)25(14)21(28)30-16/h4-7,9,14,16H,1-3,8,10-11H2,(H,23,27)/t14-,16-/m0/s1
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US Patent
 1.93n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The inhibitory activity on coagulation factor Xa activity in human was measured by using Tris-HCl buffer (50 mM, pH 8.3, 150 mM NaCl). A buffer of 50...

US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)		BDBM50542789
PNG
(CHEMBL4647726)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C45H78N18O11/c1-4-24(2)32(42(71)57-25(3)37(49)67)60-40(69)28(11-7-16-53-45(50)51)58-39(68)27(10-5-6-14-46)59-41(70)29-12-8-18-62(29)31(64)20-52-15-9-17-61(19-13-26(47)44(72)73)21-30-34(65)35(66)43(74-30)63-23-56-33-36(48)54-22-55-38(33)63/h22-30,32,34-35,43,52,65-66H,4-21,46-47H2,1-3H3,(H2,49,67)(H,57,71)(H,58,68)(H,59,70)(H,60,69)(H,72,73)(H2,48,54,55)(H4,50,51,53)/t24-,25-,26-,27-,28-,29-,30+,32-,34+,35+,43+/m0/s1
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 2.40n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 30 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence a...

J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50329367
PNG
(2-(3-cyanobenzamido)-N-isopropyl-3-(3-methoxypropy...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2ccc(nc12)C(=O)N(C)C(C)C
Show InChI InChI=1S/C23H26N6O3/c1-15(2)28(3)22(31)19-10-9-18-20(25-19)29(11-6-12-32-4)23(26-18)27-21(30)17-8-5-7-16(13-17)14-24/h5,7-10,13,15H,6,11-12H2,1-4H3,(H,26,27,30)
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 2.5n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells

Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)		BDBM50542789
PNG
(CHEMBL4647726)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C45H78N18O11/c1-4-24(2)32(42(71)57-25(3)37(49)67)60-40(69)28(11-7-16-53-45(50)51)58-39(68)27(10-5-6-14-46)59-41(70)29-12-8-18-62(29)31(64)20-52-15-9-17-61(19-13-26(47)44(72)73)21-30-34(65)35(66)43(74-30)63-23-56-33-36(48)54-22-55-38(33)63/h22-30,32,34-35,43,52,65-66H,4-21,46-47H2,1-3H3,(H2,49,67)(H,57,71)(H,58,68)(H,59,70)(H,60,69)(H,72,73)(H2,48,54,55)(H4,50,51,53)/t24-,25-,26-,27-,28-,29-,30+,32-,34+,35+,43+/m0/s1
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 2.5n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 90 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence a...

J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
More data for this
Ligand-Target Pair
Coagulation factor X


(Rattus norvegicus (rat))		BDBM294039
PNG
(Process 1 | US10106557, Compound 1)
Show SMILES Oc1cc(ccc1NC(=O)OCc1ccccc1)N1CCOCC1=O
Show InChI InChI=1S/C18H18N2O5/c21-16-10-14(20-8-9-24-12-17(20)22)6-7-15(16)19-18(23)25-11-13-4-2-1-3-5-13/h1-7,10,21H,8-9,11-12H2,(H,19,23)
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 2.87n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The inhibitory activity on coagulation factor Xa activity in rats was measured by using Tris-HCl buffer (50 mM, pH 8.3, 150 mM NaCl). A buffer of 50 ...

US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50329364
PNG
(2-(3-cyanobenzamido)-N,N-diethyl-1-(3-methoxypropy...)
Show SMILES CCN(CC)C(=O)c1ccc2nc(NC(=O)c3cccc(c3)C#N)n(CCCOC)c2c1
Show InChI InChI=1S/C24H27N5O3/c1-4-28(5-2)23(31)19-10-11-20-21(15-19)29(12-7-13-32-3)24(26-20)27-22(30)18-9-6-8-17(14-18)16-25/h6,8-11,14-15H,4-5,7,12-13H2,1-3H3,(H,26,27,30)
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 3.10n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells

Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Coagulation factor X


(Rattus norvegicus (rat))		BDBM294042
PNG
(US10106557, Compound 8)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)-n1ccccc1=O |r|
Show InChI InChI=1S/C21H16ClN3O5S/c22-18-7-6-17(31-18)20(27)23-10-16-14-11-29-15-9-12(24-8-2-1-3-19(24)26)4-5-13(15)25(14)21(28)30-16/h1-9,14,16H,10-11H2,(H,23,27)/t14-,16-/m0/s1
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 3.17n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The inhibitory activity on coagulation factor Xa activity in rats was measured by using Tris-HCl buffer (50 mM, pH 8.3, 150 mM NaCl). A buffer of 50 ...

US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM294041
PNG
(US10106557, Compound 7)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)N1CCCNC1=O |r|
Show InChI InChI=1S/C20H19ClN4O5S/c21-17-5-4-16(31-17)18(26)23-9-15-13-10-29-14-8-11(24-7-1-6-22-19(24)27)2-3-12(14)25(13)20(28)30-15/h2-5,8,13,15H,1,6-7,9-10H2,(H,22,27)(H,23,26)/t13-,15-/m0/s1
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 4.13n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The inhibitory activity on coagulation factor Xa activity in human was measured by using Tris-HCl buffer (50 mM, pH 8.3, 150 mM NaCl). A buffer of 50...

US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50024354
PNG
(CHEMBL3330444 | US10106557, Compound 2)
Show SMILES [H][C@@]12COc3cc(ccc3N1C(=O)O[C@H]2CNC(=O)c1ccc(Cl)s1)N1CCCCC1=O |r|
Show InChI InChI=1S/C21H20ClN3O5S/c22-18-7-6-17(31-18)20(27)23-10-16-14-11-29-15-9-12(24-8-2-1-3-19(24)26)4-5-13(15)25(14)21(28)30-16/h4-7,9,14,16H,1-3,8,10-11H2,(H,23,27)/t14-,16-/m0/s1
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 4.22n/an/an/an/an/an/a7.4n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The activity of the compound to be tested against prothrombinase was determined by the production of thrombin. In summary, 12.5 μL human factor ...

US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50329367
PNG
(2-(3-cyanobenzamido)-N-isopropyl-3-(3-methoxypropy...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2ccc(nc12)C(=O)N(C)C(C)C
Show InChI InChI=1S/C23H26N6O3/c1-15(2)28(3)22(31)19-10-9-18-20(25-19)29(11-6-12-32-4)23(26-18)27-21(30)17-8-5-7-16(13-17)14-24/h5,7-10,13,15H,6,11-12H2,1-4H3,(H,26,27,30)
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 4.30n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor by cAMP functional assay

Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM294041
PNG
(US10106557, Compound 7)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)N1CCCNC1=O |r|
Show InChI InChI=1S/C20H19ClN4O5S/c21-17-5-4-16(31-17)18(26)23-9-15-13-10-29-14-8-11(24-7-1-6-22-19(24)27)2-3-12(14)25(13)20(28)30-15/h2-5,8,13,15H,1,6-7,9-10H2,(H,22,27)(H,23,26)/t13-,15-/m0/s1
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 4.41n/an/an/an/an/an/a7.4n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The activity of the compound to be tested against prothrombinase was determined by the production of thrombin. In summary, 12.5 μL human factor ...

US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Coagulation factor X


(Rattus norvegicus (rat))		BDBM50024354
PNG
(CHEMBL3330444 | US10106557, Compound 2)
Show SMILES [H][C@@]12COc3cc(ccc3N1C(=O)O[C@H]2CNC(=O)c1ccc(Cl)s1)N1CCCCC1=O |r|
Show InChI InChI=1S/C21H20ClN3O5S/c22-18-7-6-17(31-18)20(27)23-10-16-14-11-29-15-9-12(24-8-2-1-3-19(24)26)4-5-13(15)25(14)21(28)30-16/h4-7,9,14,16H,1-3,8,10-11H2,(H,23,27)/t14-,16-/m0/s1
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 4.45n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The inhibitory activity on coagulation factor Xa activity in rats was measured by using Tris-HCl buffer (50 mM, pH 8.3, 150 mM NaCl). A buffer of 50 ...

US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)		BDBM50542788
PNG
(CHEMBL4645959)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C44H76N18O11/c1-4-23(2)31(41(70)56-24(3)36(48)66)59-39(68)27(10-7-14-52-44(49)50)57-38(67)26(9-5-6-13-45)58-40(69)28-11-8-16-61(28)30(63)19-51-15-18-60(17-12-25(46)43(71)72)20-29-33(64)34(65)42(73-29)62-22-55-32-35(47)53-21-54-37(32)62/h21-29,31,33-34,42,51,64-65H,4-20,45-46H2,1-3H3,(H2,48,66)(H,56,70)(H,57,67)(H,58,69)(H,59,68)(H,71,72)(H2,47,53,54)(H4,49,50,52)/t23-,24-,25-,26-,27-,28-,29+,31-,33+,34+,42+/m0/s1
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 4.90n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 90 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence a...

J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))		BDBM50300121
PNG
((2'R,3S,4'R,5'R)-6-chloro-4'-(3-chlorophenyl)-N-((...)
Show SMILES CC(C)(C)C[C@H]1N[C@H]([C@H](c2cccc(Cl)c2)[C@@]11C(=O)Nc2cc(Cl)c(F)cc12)C(=O)NCC[C@H](O)CO |r|
Show InChI InChI=1S/C27H32Cl2FN3O4/c1-26(2,3)12-21-27(17-10-19(30)18(29)11-20(17)32-25(27)37)22(14-5-4-6-15(28)9-14)23(33-21)24(36)31-8-7-16(35)13-34/h4-6,9-11,16,21-23,33-35H,7-8,12-13H2,1-3H3,(H,31,36)(H,32,37)/t16-,21+,22-,23+,27-/m0/s1
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 5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to MDM2

Eur J Med Chem 56: 10-16 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.003
BindingDB Entry DOI: 10.7270/Q2K938SR
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)		BDBM50542788
PNG
(CHEMBL4645959)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C44H76N18O11/c1-4-23(2)31(41(70)56-24(3)36(48)66)59-39(68)27(10-7-14-52-44(49)50)57-38(67)26(9-5-6-13-45)58-40(69)28-11-8-16-61(28)30(63)19-51-15-18-60(17-12-25(46)43(71)72)20-29-33(64)34(65)42(73-29)62-22-55-32-35(47)53-21-54-37(32)62/h21-29,31,33-34,42,51,64-65H,4-20,45-46H2,1-3H3,(H2,48,66)(H,56,70)(H,57,67)(H,58,69)(H,59,68)(H,71,72)(H2,47,53,54)(H4,49,50,52)/t23-,24-,25-,26-,27-,28-,29+,31-,33+,34+,42+/m0/s1
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 5.40n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 120 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence ...

J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50329348
PNG
((R)-3-cyano-N-(3-(3-methoxypropyl)-6-(2-methylpipe...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCCC[C@H]1C |r|
Show InChI InChI=1S/C25H28N6O3/c1-17-7-3-4-10-30(17)24(33)20-14-21-22(27-16-20)31(11-6-12-34-2)25(28-21)29-23(32)19-9-5-8-18(13-19)15-26/h5,8-9,13-14,16-17H,3-4,6-7,10-12H2,1-2H3,(H,28,29,32)/t17-/m1/s1
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 6.40n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor by cAMP functional assay

Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)		BDBM50542788
PNG
(CHEMBL4645959)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C44H76N18O11/c1-4-23(2)31(41(70)56-24(3)36(48)66)59-39(68)27(10-7-14-52-44(49)50)57-38(67)26(9-5-6-13-45)58-40(69)28-11-8-16-61(28)30(63)19-51-15-18-60(17-12-25(46)43(71)72)20-29-33(64)34(65)42(73-29)62-22-55-32-35(47)53-21-54-37(32)62/h21-29,31,33-34,42,51,64-65H,4-20,45-46H2,1-3H3,(H2,48,66)(H,56,70)(H,57,67)(H,58,69)(H,59,68)(H,71,72)(H2,47,53,54)(H4,49,50,52)/t23-,24-,25-,26-,27-,28-,29+,31-,33+,34+,42+/m0/s1
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 6.80n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 30 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence a...

J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50329348
PNG
((R)-3-cyano-N-(3-(3-methoxypropyl)-6-(2-methylpipe...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCCC[C@H]1C |r|
Show InChI InChI=1S/C25H28N6O3/c1-17-7-3-4-10-30(17)24(33)20-14-21-22(27-16-20)31(11-6-12-34-2)25(28-21)29-23(32)19-9-5-8-18(13-19)15-26/h5,8-9,13-14,16-17H,3-4,6-7,10-12H2,1-2H3,(H,28,29,32)/t17-/m1/s1
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 7.70n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells

Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta


(Homo sapiens (Human))		BDBM50249989
PNG
(CHEMBL1387422)
Show SMILES CC(CNC(=O)CCCn1nc(C)c2c(C)n(nc2c1=O)-c1ccc(C)cc1)c1ccccc1
Show InChI InChI=1S/C27H31N5O2/c1-18-12-14-23(15-13-18)32-21(4)25-20(3)29-31(27(34)26(25)30-32)16-8-11-24(33)28-17-19(2)22-9-6-5-7-10-22/h5-7,9-10,12-15,19H,8,11,16-17H2,1-4H3,(H,28,33)
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 8n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00670
BindingDB Entry DOI: 10.7270/Q2PC368T
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)		BDBM50542788
PNG
(CHEMBL4645959)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C44H76N18O11/c1-4-23(2)31(41(70)56-24(3)36(48)66)59-39(68)27(10-7-14-52-44(49)50)57-38(67)26(9-5-6-13-45)58-40(69)28-11-8-16-61(28)30(63)19-51-15-18-60(17-12-25(46)43(71)72)20-29-33(64)34(65)42(73-29)62-22-55-32-35(47)53-21-54-37(32)62/h21-29,31,33-34,42,51,64-65H,4-20,45-46H2,1-3H3,(H2,48,66)(H,56,70)(H,57,67)(H,58,69)(H,59,68)(H,71,72)(H2,47,53,54)(H4,49,50,52)/t23-,24-,25-,26-,27-,28-,29+,31-,33+,34+,42+/m0/s1
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 8.20n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 60 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence a...

J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
More data for this
Ligand-Target Pair
DCN1-like protein 1


(Homo sapiens)		BDBM50584167
PNG
(CHEMBL5085822)
Show SMILES COc1cc(cc(OC)c1OC)-c1nc(SCc2ccc(Cl)cc2)nc(Sc2nnnn2C)c1C#N
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PubMed
 8.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to DCN1 (unknown origin) assessed as inhibitory constant

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01207
BindingDB Entry DOI: 10.7270/Q2JD51NJ
More data for this
Ligand-Target Pair
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta


(Homo sapiens (Human))		BDBM50583530
PNG
(CHEMBL5092661)
Show SMILES Cc1n(nc2c1c(C)nn(CCCC(=O)NCCc1ccc(NC(=O)CCCC(=O)NCC34CC5CC(CC(C5)C3)C4)cc1)c2=O)-c1ccc(C)cc1 |TLB:35:36:33.34.39:40,THB:35:34:40:41.36.37,37:36:33:39.38.40,37:38:33:41.35.36|
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 8.60n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00670
BindingDB Entry DOI: 10.7270/Q2PC368T
More data for this
Ligand-Target Pair
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta


(Homo sapiens (Human))		BDBM50583533
PNG
(CHEMBL5084153)
Show SMILES Cc1n(nc2c1c(C)nn(CCCC(=O)NCC13CC4CC(CC(C4)C1)C3)c2=O)-c1ccc(C)cc1 |TLB:20:21:18.19.24:25,THB:20:19:25:26.21.22,22:21:18:24.23.25,22:23:18:26.20.21|
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 9.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00670
BindingDB Entry DOI: 10.7270/Q2PC368T
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50329342
PNG
(3-cyano-N-(3-(3-methoxypropyl)-6-(piperidine-1-car...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCCCC1
Show InChI InChI=1S/C24H26N6O3/c1-33-12-6-11-30-21-20(14-19(16-26-21)23(32)29-9-3-2-4-10-29)27-24(30)28-22(31)18-8-5-7-17(13-18)15-25/h5,7-8,13-14,16H,2-4,6,9-12H2,1H3,(H,27,28,31)
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 9.60n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells

Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM294043
PNG
(US10106557, Compound 30)
Show SMILES COC[C@H]1CCCN1c1ccc2N3[C@@H](COc2c1)[C@H](CNC(=O)c1ccc(Cl)s1)OC3=O |r|
Show InChI InChI=1S/C22H24ClN3O5S/c1-29-11-14-3-2-8-25(14)13-4-5-15-17(9-13)30-12-16-18(31-22(28)26(15)16)10-24-21(27)19-6-7-20(23)32-19/h4-7,9,14,16,18H,2-3,8,10-12H2,1H3,(H,24,27)/t14-,16+,18+/m1/s1
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US Patent
 9.71n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The inhibitory activity on coagulation factor Xa activity in human was measured by using Tris-HCl buffer (50 mM, pH 8.3, 150 mM NaCl). A buffer of 50...

US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50329349
PNG
((S)-3-cyano-N-(3-(3-methoxypropyl)-6-(2-methylpipe...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCCC[C@@H]1C |r|
Show InChI InChI=1S/C25H28N6O3/c1-17-7-3-4-10-30(17)24(33)20-14-21-22(27-16-20)31(11-6-12-34-2)25(28-21)29-23(32)19-9-5-8-18(13-19)15-26/h5,8-9,13-14,16-17H,3-4,6-7,10-12H2,1-2H3,(H,28,29,32)/t17-/m0/s1
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 11n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells

Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50329366
PNG
(2-(3-cyanobenzamido)-N-ethyl-3-(3-methoxypropyl)-N...)
Show SMILES CCN(C)C(=O)c1ccc2nc(NC(=O)c3cccc(c3)C#N)n(CCCOC)c2n1
Show InChI InChI=1S/C22H24N6O3/c1-4-27(2)21(30)18-10-9-17-19(24-18)28(11-6-12-31-3)22(25-17)26-20(29)16-8-5-7-15(13-16)14-23/h5,7-10,13H,4,6,11-12H2,1-3H3,(H,25,26,29)
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 12n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells

Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50329347
PNG
(2-(3-cyanobenzamido)-N-isopropyl-3-(3-methoxypropy...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N(C)C(C)C
Show InChI InChI=1S/C23H26N6O3/c1-15(2)28(3)22(31)18-12-19-20(25-14-18)29(9-6-10-32-4)23(26-19)27-21(30)17-8-5-7-16(11-17)13-24/h5,7-8,11-12,14-15H,6,9-10H2,1-4H3,(H,26,27,30)
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 12n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor by cAMP functional assay

Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50329347
PNG
(2-(3-cyanobenzamido)-N-isopropyl-3-(3-methoxypropy...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N(C)C(C)C
Show InChI InChI=1S/C23H26N6O3/c1-15(2)28(3)22(31)18-12-19-20(25-14-18)29(9-6-10-32-4)23(26-19)27-21(30)17-8-5-7-16(11-17)13-24/h5,7-8,11-12,14-15H,6,9-10H2,1-4H3,(H,26,27,30)
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 13n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells

Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
DCN1-like protein 1


(Homo sapiens)		BDBM50525313
PNG
(CHEMBL4592844)
Show SMILES Cc1ccc(cc1)-c1nc(SCC#C)nc(Sc2nccs2)c1C#N
Show InChI InChI=1S/C18H12N4S3/c1-3-9-23-17-21-15(13-6-4-12(2)5-7-13)14(11-19)16(22-17)25-18-20-8-10-24-18/h1,4-8,10H,9H2,2H3
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 14n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to DCN1 (unknown origin) assessed as inhibitory constant

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01207
BindingDB Entry DOI: 10.7270/Q2JD51NJ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50329349
PNG
((S)-3-cyano-N-(3-(3-methoxypropyl)-6-(2-methylpipe...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCCC[C@@H]1C |r|
Show InChI InChI=1S/C25H28N6O3/c1-17-7-3-4-10-30(17)24(33)20-14-21-22(27-16-20)31(11-6-12-34-2)25(28-21)29-23(32)19-9-5-8-18(13-19)15-26/h5,8-9,13-14,16-17H,3-4,6-7,10-12H2,1-2H3,(H,28,29,32)/t17-/m0/s1
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 14n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor by cAMP functional assay

Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta


(Homo sapiens (Human))		BDBM50583534
PNG
(CHEMBL5089219)
Show SMILES Cc1n(nc2c1c(C)nn(CCCC(=O)NC13CC4CC(CC(C4)C1)C3)c2=O)-c1ccc(C)cc1 |TLB:19:20:17.18.23:24,THB:19:18:24:25.20.21,21:20:17:23.22.24,21:22:17:25.19.20|
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 14n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00670
BindingDB Entry DOI: 10.7270/Q2PC368T
More data for this
Ligand-Target Pair
N-terminal Xaa-Pro-Lys N-methyltransferase 1


(Homo sapiens)		BDBM50542790
PNG
(CHEMBL4647584)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNCCCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)N[C@@H](C)C(N)=O |r|
Show InChI InChI=1S/C46H80N18O11/c1-4-25(2)33(43(72)58-26(3)38(50)68)61-41(70)29(12-9-17-54-46(51)52)59-40(69)28(11-5-6-15-47)60-42(71)30-13-10-19-63(30)32(65)21-53-16-7-8-18-62(20-14-27(48)45(73)74)22-31-35(66)36(67)44(75-31)64-24-57-34-37(49)55-23-56-39(34)64/h23-31,33,35-36,44,53,66-67H,4-22,47-48H2,1-3H3,(H2,50,68)(H,58,72)(H,59,69)(H,60,71)(H,61,70)(H,73,74)(H2,49,55,56)(H4,51,52,54)/t25-,26-,27-,28-,29-,30-,31+,33-,35+,36+,44+/m0/s1
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 15n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Time dependent inhibition of NTMT1 (unknown origin) pre-incubated for 10 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence a...

J Med Chem 63: 8419-8431 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00770
BindingDB Entry DOI: 10.7270/Q2B85CQB
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 3


(Homo sapiens (Human))		BDBM50301329
PNG
(5-chloro-6-(4-((2S)-1-(4-chlorobenzyl)-2-methylpip...)
Show SMILES C[C@H]1CC(CCN1Cc1ccc(Cl)cc1)N1CCN(CC1)c1ncc(cc1Cl)C(=O)NCc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C30H33Cl4N5O/c1-20-14-25(8-9-39(20)19-21-2-5-24(31)6-3-21)37-10-12-38(13-11-37)29-28(34)16-23(18-35-29)30(40)36-17-22-4-7-26(32)27(33)15-22/h2-7,15-16,18,20,25H,8-14,17,19H2,1H3,(H,36,40)/t20-,25?/m0/s1
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 16n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting

Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50329346
PNG
(2-(3-cyanobenzamido)-N,N-diethyl-3-(3-methoxypropy...)
Show SMILES CCN(CC)C(=O)c1cnc2n(CCCOC)c(NC(=O)c3cccc(c3)C#N)nc2c1
Show InChI InChI=1S/C23H26N6O3/c1-4-28(5-2)22(31)18-13-19-20(25-15-18)29(10-7-11-32-3)23(26-19)27-21(30)17-9-6-8-16(12-17)14-24/h6,8-9,12-13,15H,4-5,7,10-11H2,1-3H3,(H,26,27,30)
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 16n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells

Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Rattus norvegicus (rat))		BDBM50329364
PNG
(2-(3-cyanobenzamido)-N,N-diethyl-1-(3-methoxypropy...)
Show SMILES CCN(CC)C(=O)c1ccc2nc(NC(=O)c3cccc(c3)C#N)n(CCCOC)c2c1
Show InChI InChI=1S/C24H27N5O3/c1-4-28(5-2)23(31)19-10-11-20-21(15-19)29(12-7-13-32-3)24(26-20)27-22(30)18-9-6-8-17(14-18)16-25/h6,8-11,14-15H,4-5,7,12-13H2,1-3H3,(H,26,27,30)
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 16n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor by cAMP functional assay

Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM294043
PNG
(US10106557, Compound 30)
Show SMILES COC[C@H]1CCCN1c1ccc2N3[C@@H](COc2c1)[C@H](CNC(=O)c1ccc(Cl)s1)OC3=O |r|
Show InChI InChI=1S/C22H24ClN3O5S/c1-29-11-14-3-2-8-25(14)13-4-5-15-17(9-13)30-12-16-18(31-22(28)26(15)16)10-24-21(27)19-6-7-20(23)32-19/h4-7,9,14,16,18H,2-3,8,10-12H2,1H3,(H,24,27)/t14-,16+,18+/m1/s1
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US Patent
 16.2n/an/an/an/an/an/a7.4n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The activity of the compound to be tested against prothrombinase was determined by the production of thrombin. In summary, 12.5 μL human factor ...

US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Coagulation factor X


(Rattus norvegicus (rat))		BDBM294041
PNG
(US10106557, Compound 7)
Show SMILES Clc1ccc(s1)C(=O)NC[C@@H]1OC(=O)N2[C@H]1COc1cc(ccc21)N1CCCNC1=O |r|
Show InChI InChI=1S/C20H19ClN4O5S/c21-17-5-4-16(31-17)18(26)23-9-15-13-10-29-14-8-11(24-7-1-6-22-19(24)27)2-3-12(14)25(13)20(28)30-15/h2-5,8,13,15H,1,6-7,9-10H2,(H,22,27)(H,23,26)/t13-,15-/m0/s1
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US Patent
 16.5n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The inhibitory activity on coagulation factor Xa activity in rats was measured by using Tris-HCl buffer (50 mM, pH 8.3, 150 mM NaCl). A buffer of 50 ...

US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50329365
PNG
(3-cyano-N-(1-(3-methoxypropyl)-6-(piperidine-1-car...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2ccc(cc12)C(=O)N1CCCCC1
Show InChI InChI=1S/C25H27N5O3/c1-33-14-6-13-30-22-16-20(24(32)29-11-3-2-4-12-29)9-10-21(22)27-25(30)28-23(31)19-8-5-7-18(15-19)17-26/h5,7-10,15-16H,2-4,6,11-14H2,1H3,(H,27,28,31)
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Article
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 17n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells

Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Coagulation factor X


(Rattus norvegicus (rat))		BDBM294043
PNG
(US10106557, Compound 30)
Show SMILES COC[C@H]1CCCN1c1ccc2N3[C@@H](COc2c1)[C@H](CNC(=O)c1ccc(Cl)s1)OC3=O |r|
Show InChI InChI=1S/C22H24ClN3O5S/c1-29-11-14-3-2-8-25(14)13-4-5-15-17(9-13)30-12-16-18(31-22(28)26(15)16)10-24-21(27)19-6-7-20(23)32-19/h4-7,9,14,16,18H,2-3,8,10-12H2,1H3,(H,24,27)/t14-,16+,18+/m1/s1
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 21.5n/an/an/an/an/an/a8.3n/a



NORTH CHINA PHARMACEUTICAL NEW DRUG R&D CO., LTD.

US Patent


Assay Description
The inhibitory activity on coagulation factor Xa activity in rats was measured by using Tris-HCl buffer (50 mM, pH 8.3, 150 mM NaCl). A buffer of 50 ...

US Patent US10106557 (2018)


BindingDB Entry DOI: 10.7270/Q2X63Q0W
More data for this
Ligand-Target Pair
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