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Compile Data Set for Download or QSAR

Found 244 hits with Last Name = 'yu' and Initial = 'jl'   
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
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM370555
PNG
((1R,4r)-4-((R)-2-((S)-6-fluoro-5H-imidazo[5,1- a]i...)
Show SMILES O[C@H](C[C@H]1c2c(cccc2F)-c2cncn12)[C@H]1CC[C@H](O)CC1 |r,wU:19.22,wD:3.2,1.0,16.19,(-.99,-3.03,;-.22,-1.7,;-.99,-.37,;-2.53,-.37,;-3.37,.92,;-4.85,.53,;-5.94,1.61,;-5.54,3.1,;-4.06,3.5,;-2.97,2.41,;-1.48,2.81,;-4.93,-1.01,;-5.9,-2.21,;-5.06,-3.5,;-3.58,-3.1,;-3.5,-1.56,;1.32,-1.7,;2.09,-3.03,;3.63,-3.03,;4.4,-1.7,;5.94,-1.7,;3.63,-.37,;2.09,-.37,)|
Show InChI InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17+/m0/s1
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 19n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00303
BindingDB Entry DOI: 10.7270/Q2474G0K
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Carbonic anhydrase 12


(Homo sapiens (Human))		BDBM50561901
PNG
(CHEMBL4746021)
Show SMILES COc1ccc(C)cc1NC(=O)Nc1ccc2COB(O)c2c1
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 69n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))		BDBM50279661
PNG
(CHEMBL4166065)
Show SMILES OB1OCc2ccc(NC(=S)Nc3ccc(cc3)C(F)(F)F)cc12
Show InChI InChI=1S/C15H12BF3N2O2S/c17-15(18,19)10-2-5-11(6-3-10)20-14(24)21-12-4-1-9-8-23-16(22)13(9)7-12/h1-7,22H,8H2,(H2,20,21,24)
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 71n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Arginase-2, mitochondrial


(Homo sapiens (Human))		BDBM50294581
PNG
(3-phenylprop-1-enylboronic acid | CHEMBL539140)
Show SMILES OB(O)\C=C\Cc1ccccc1
Show InChI InChI=1S/C9H11BO2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-6,8,11-12H,7H2/b8-4+
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 89n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50561901
PNG
(CHEMBL4746021)
Show SMILES COc1ccc(C)cc1NC(=O)Nc1ccc2COB(O)c2c1
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 89n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))		BDBM50279661
PNG
(CHEMBL4166065)
Show SMILES OB1OCc2ccc(NC(=S)Nc3ccc(cc3)C(F)(F)F)cc12
Show InChI InChI=1S/C15H12BF3N2O2S/c17-15(18,19)10-2-5-11(6-3-10)20-14(24)21-12-4-1-9-8-23-16(22)13(9)7-12/h1-7,22H,8H2,(H2,20,21,24)
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 93n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))		BDBM50561901
PNG
(CHEMBL4746021)
Show SMILES COc1ccc(C)cc1NC(=O)Nc1ccc2COB(O)c2c1
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 98n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM50606592
PNG
(CHEMBL5219838)
Show SMILES Nc1cc(Br)cc2[nH]ncc12
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 280n/an/an/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00303
BindingDB Entry DOI: 10.7270/Q2474G0K
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM50200540
PNG
(CHEMBL3972619)
Show SMILES Oc1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1
Show InChI InChI=1S/C14H12BrN3O/c15-10-5-13(12-8-17-18-14(12)6-10)16-7-9-1-3-11(19)4-2-9/h1-6,8,16,19H,7H2,(H,17,18)
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 390n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00303
BindingDB Entry DOI: 10.7270/Q2474G0K
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))		BDBM50561901
PNG
(CHEMBL4746021)
Show SMILES COc1ccc(C)cc1NC(=O)Nc1ccc2COB(O)c2c1
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 414n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))		BDBM50279661
PNG
(CHEMBL4166065)
Show SMILES OB1OCc2ccc(NC(=S)Nc3ccc(cc3)C(F)(F)F)cc12
Show InChI InChI=1S/C15H12BF3N2O2S/c17-15(18,19)10-2-5-11(6-3-10)20-14(24)21-12-4-1-9-8-23-16(22)13(9)7-12/h1-7,22H,8H2,(H2,20,21,24)
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 417n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50279661
PNG
(CHEMBL4166065)
Show SMILES OB1OCc2ccc(NC(=S)Nc3ccc(cc3)C(F)(F)F)cc12
Show InChI InChI=1S/C15H12BF3N2O2S/c17-15(18,19)10-2-5-11(6-3-10)20-14(24)21-12-4-1-9-8-23-16(22)13(9)7-12/h1-7,22H,8H2,(H2,20,21,24)
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 1.84E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM50200540
PNG
(CHEMBL3972619)
Show SMILES Oc1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1
Show InChI InChI=1S/C14H12BrN3O/c15-10-5-13(12-8-17-18-14(12)6-10)16-7-9-1-3-11(19)4-2-9/h1-6,8,16,19H,7H2,(H,17,18)
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 2.98E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00303
BindingDB Entry DOI: 10.7270/Q2474G0K
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM50606592
PNG
(CHEMBL5219838)
Show SMILES Nc1cc(Br)cc2[nH]ncc12
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 4.48E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00303
BindingDB Entry DOI: 10.7270/Q2474G0K
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM50207089
PNG
(D-1-Methyltryptophan | D-1MT | Indoximod)
Show SMILES Cn1cc(C[C@@H](N)C(O)=O)c2ccccc12 |r|
Show InChI InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m1/s1
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 1.90E+4n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00303
BindingDB Entry DOI: 10.7270/Q2474G0K
More data for this
Ligand-Target Pair
Arginase-1


(Rattus norvegicus)		BDBM50354832
PNG
(CHEMBL1834160)
Show SMILES N[C@@H](CCCCC=O)C(O)=O |r|
Show InChI InChI=1S/C7H13NO3/c8-6(7(10)11)4-2-1-3-5-9/h5-6H,1-4,8H2,(H,10,11)/t6-/m0/s1
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 6.00E+4n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Arginase-1


(Bos taurus)		BDBM50608139
PNG
(CHEMBL5287570)
Show SMILES N[C@@H](CCCCS(N)(=O)=O)C(O)=O |r|
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 9.00E+4n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))		BDBM50316603
PNG
(2-(S)-amino-5-(2-aminoimidazol-1-yl)pentanoic acid...)
Show SMILES N[C@@H](CCCn1ccnc1N)C(O)=O |r|
Show InChI InChI=1S/C8H14N4O2/c9-6(7(13)14)2-1-4-12-5-3-11-8(12)10/h3,5-6H,1-2,4,9H2,(H2,10,11)(H,13,14)/t6-/m0/s1
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 3.00E+7n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))		BDBM589753
PNG
(US11559538, Example 16 | US11559538, Example 208 |...)
Show SMILES CCCOc1nc(c(F)cc1OC)-c1cncc(c1)C1COB(O)C1
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n/an/a 0.0500n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))		BDBM50608137
PNG
(CHEMBL5268265)
Show SMILES CCOc1nc(c(F)cc1OC)-c1cncc(c1)C1COB(O)C1
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n/an/a 0.120n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))		BDBM589895
PNG
(US11559538, Example 147 | US11559538, Example 148)
Show SMILES CCCOc1cc(ccc1OC)-c1nc(ns1)C1COB(O)C1
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n/an/a 0.240n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))		BDBM50568657
PNG
(CHEMBL4872870)
Show SMILES OB1OCc2cc(Oc3ccc4cc(ccc4n3)C(F)(F)F)ccc12
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n/an/a 0.420n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))		BDBM50608132
PNG
(CHEMBL5290174)
Show SMILES CC(=O)OCCOc1cc(Oc2ccc3B(O)OCc3c2)ccc1C#N
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n/an/a 0.700n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM50285416
PNG
(CHEMBL4161733)
Show SMILES [H][C@]1(CC[C@@H](CC1)c1ccnc2ccc(F)cc12)[C@@H](C)C(=O)Nc1ccc(Cl)cc1 |r,wU:18.21,1.0,wD:4.7,(66.16,-9.22,;66.17,-7.68,;66.16,-6.15,;67.5,-5.38,;68.84,-6.15,;68.83,-7.69,;67.5,-8.46,;70.18,-5.39,;71.5,-6.16,;72.84,-5.4,;72.84,-3.85,;71.5,-3.08,;71.5,-1.55,;70.17,-.79,;68.84,-1.56,;67.5,-.8,;68.85,-3.09,;70.18,-3.85,;64.83,-8.46,;64.84,-10,;63.5,-7.69,;63.49,-6.14,;62.16,-8.46,;60.83,-7.69,;59.49,-8.47,;58.15,-7.69,;58.16,-6.14,;56.82,-5.38,;59.49,-5.38,;60.83,-6.14,)|
Show InChI InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00303
BindingDB Entry DOI: 10.7270/Q2474G0K
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-lactamase TEM


(Escherichia coli)		BDBM50339145
PNG
(CHEMBL1689063 | trans-7-oxo-6-(sulfooxy)-1,6-diaza...)
Show SMILES NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(O)(=O)=O |r|
Show InChI InChI=1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/t4-,5+/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127956
BindingDB Entry DOI: 10.7270/Q2B85CX1
More data for this
Ligand-Target Pair
Adenosine receptor A2a/A2b


(Rattus norvegicus-Rattus norvegicus (rat))		BDBM50004566
PNG
(9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinaz...)
Show SMILES Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)
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n/an/a 3.30n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of binding to Adenosine-2 receptor using [3H]NECA in rat striatum

J Med Chem 31: 1014-20 (1988)


BindingDB Entry DOI: 10.7270/Q2T43S4W
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50322726
PNG
(2-[(4-{[3-(4-Fluorobenzyl)-2,4-dioxo-1,3-thiazolan...)
Show SMILES OB(O)c1ccccc1COc1ccc(\C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1
Show InChI InChI=1S/C24H19BFNO5S/c26-19-9-5-17(6-10-19)14-27-23(28)22(33-24(27)29)13-16-7-11-20(12-8-16)32-15-18-3-1-2-4-21(18)25(30)31/h1-13,30-31H,14-15H2/b22-13-
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n/an/a>5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50347722
PNG
(CHEMBL1802517)
Show SMILES CN1C(=O)N(Cc2ccc(F)cc2)C(=O)\C1=C/c1ccc(OCc2ccc(cc2)B(O)O)cc1
Show InChI InChI=1S/C25H22BFN2O5/c1-28-23(24(30)29(25(28)31)15-18-4-10-21(27)11-5-18)14-17-6-12-22(13-7-17)34-16-19-2-8-20(9-3-19)26(32)33/h2-14,32-33H,15-16H2,1H3/b23-14+
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n/an/a 5.30n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A2a/A2b


(Rattus norvegicus-Rattus norvegicus (rat))		BDBM50023492
PNG
(5-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinazo...)
Show SMILES Nc1nc2ccc(O)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C13H9N5O2/c14-13-15-9-4-3-7(19)6-8(9)12-16-11(17-18(12)13)10-2-1-5-20-10/h1-6,19H,(H2,14,15)
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n/an/a 5.5n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of binding to Adenosine-2 receptor using [3H]NECA in rat striatum

J Med Chem 31: 1014-20 (1988)


BindingDB Entry DOI: 10.7270/Q2T43S4W
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50322727
PNG
(4-[(4-{[3-(4-Fluorobenzyl)-2,4-dioxo-1,3-thiazolan...)
Show SMILES OB(O)c1ccc(COc2ccc(\C=C3/SC(=O)N(Cc4ccc(F)cc4)C3=O)cc2)cc1
Show InChI InChI=1S/C24H19BFNO5S/c26-20-9-3-17(4-10-20)14-27-23(28)22(33-24(27)29)13-16-5-11-21(12-6-16)32-15-18-1-7-19(8-2-18)25(30)31/h1-13,30-31H,14-15H2/b22-13-
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Citation and Details
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50347723
PNG
(CHEMBL1802518)
Show SMILES CN1C(=O)N(Cc2ccc(F)cc2)C(=O)\C1=C\c1ccc(OCc2ccc(cc2)B(O)O)cc1
Show InChI InChI=1S/C25H22BFN2O5/c1-28-23(24(30)29(25(28)31)15-18-4-10-21(27)11-5-18)14-17-6-12-22(13-7-17)34-16-19-2-8-20(9-3-19)26(32)33/h2-14,32-33H,15-16H2,1H3/b23-14-
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Citation and Details
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM50562497
PNG
(CHEMBL4778760)
Show SMILES C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2N(CCc2c1)C(=O)C1CCOCC1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00303
BindingDB Entry DOI: 10.7270/Q2474G0K
More data for this
Ligand-Target Pair
VIM-1 metallo-beta-lactamase


(Klebsiella pneumoniae)		BDBM50608143
PNG
(CHEMBL4463697)
Show SMILES NCCN[C@H]1CC[C@H](CC(=O)N[C@H]2Cc3cccc(C(O)=O)c3OB2O)CC1 |r,wU:4.3,12.11,wD:7.7,(5.28,-8.39,;6.61,-9.16,;7.94,-8.39,;9.27,-9.16,;10.61,-8.39,;10.61,-6.85,;11.94,-6.08,;13.27,-6.85,;14.61,-6.08,;15.94,-6.85,;15.94,-8.39,;17.27,-6.08,;18.6,-6.85,;19.94,-6.08,;21.27,-6.85,;22.6,-6.08,;23.94,-6.86,;23.94,-8.39,;22.61,-9.16,;22.61,-10.7,;21.28,-11.48,;23.95,-11.48,;21.27,-8.39,;19.94,-9.16,;18.6,-8.39,;17.27,-9.16,;13.27,-8.39,;11.94,-9.16,)|
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Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50023492
PNG
(5-Amino-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinazo...)
Show SMILES Nc1nc2ccc(O)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C13H9N5O2/c14-13-15-9-4-3-7(19)6-8(9)12-16-11(17-18(12)13)10-2-1-5-20-10/h1-6,19H,(H2,14,15)
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n/an/a 9.5n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of binding towards adenosine A1 receptor using [3H]-N-cyclohexyladenosine ([3H]-CHA) in rat whole brain membranes.

J Med Chem 31: 1014-20 (1988)


BindingDB Entry DOI: 10.7270/Q2T43S4W
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))		BDBM50590774
PNG
(CHEMBL5203175)
Show SMILES O[C@@H](C1CCCCC1)c1cc(Cl)cc2cncn12 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00303
BindingDB Entry DOI: 10.7270/Q2474G0K
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM50126143
PNG
(Epacadostat | INCB-024360)
Show SMILES NS(=O)(=O)NCCNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
Show InChI InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)
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n/an/a 10n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00303
BindingDB Entry DOI: 10.7270/Q2474G0K
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))		BDBM50608136
PNG
(CHEMBL1093374)
Show SMILES OB1OCc2cc(Oc3ccc(cn3)C(O)=O)ccc12
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Citation and Details
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50322725
PNG
(3-[(3-{[3-(4-Fluorobenzyl)-2,4-dioxo-1,3-thiazolan...)
Show SMILES OB(O)c1cccc(COc2cccc(\C=C3/SC(=O)N(Cc4ccc(F)cc4)C3=O)c2)c1
Show InChI InChI=1S/C24H19BFNO5S/c26-20-9-7-16(8-10-20)14-27-23(28)22(33-24(27)29)13-17-3-2-6-21(12-17)32-15-18-4-1-5-19(11-18)25(30)31/h1-13,30-31H,14-15H2/b22-13-
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Citation and Details
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM103575
PNG
(ATX inhibitor 10 analogue 5 | US8551988, 65)
Show SMILES OB(O)c1cccc(CN2CCN(CC2)C2=NC(=O)\C(S2)=C\c2ccc(Cl)c(Cl)c2)c1 |t:16|
Show InChI InChI=1S/C21H20BCl2N3O3S/c23-17-5-4-14(11-18(17)24)12-19-20(28)25-21(31-19)27-8-6-26(7-9-27)13-15-2-1-3-16(10-15)22(29)30/h1-5,10-12,29-30H,6-9,13H2/b19-12-
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Citation and Details
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adenosine receptor A2a/A2b


(Rattus norvegicus-Rattus norvegicus (rat))		BDBM50023505
PNG
(2-Furan-2-yl-9-methoxy-[1,2,4]triazolo[1,5-c]quina...)
Show SMILES COc1ccc2nc(N)n3nc(nc3c2c1)-c1ccco1
Show InChI InChI=1S/C14H11N5O2/c1-20-8-4-5-10-9(7-8)13-17-12(11-3-2-6-21-11)18-19(13)14(15)16-10/h2-7H,1H3,(H2,15,16)
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n/an/a 19n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of binding to Adenosine-2 receptor using [3H]NECA in rat striatum

J Med Chem 31: 1014-20 (1988)


BindingDB Entry DOI: 10.7270/Q2T43S4W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50004566
PNG
(9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinaz...)
Show SMILES Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)
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n/an/a 21n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of binding towards adenosine A1 receptor using [3H]-N-cyclohexyladenosine ([3H]-CHA) in rat whole brain membranes.

J Med Chem 31: 1014-20 (1988)


BindingDB Entry DOI: 10.7270/Q2T43S4W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50023495
PNG
(2-(9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]qui...)
Show SMILES OCCNc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C15H12ClN5O2/c16-9-3-4-11-10(8-9)14-19-13(12-2-1-7-23-12)20-21(14)15(18-11)17-5-6-22/h1-4,7-8,22H,5-6H2,(H,17,18)
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n/an/a 21n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of binding towards adenosine A1 receptor using [3H]-N-cyclohexyladenosine ([3H]-CHA) in rat whole brain membranes.

J Med Chem 31: 1014-20 (1988)


BindingDB Entry DOI: 10.7270/Q2T43S4W
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50023500
PNG
((9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quina...)
Show SMILES CC(C)Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H14ClN5O/c1-9(2)18-16-19-12-6-5-10(17)8-11(12)15-20-14(21-22(15)16)13-4-3-7-23-13/h3-9H,1-2H3,(H,18,19)
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n/an/a 22n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of binding towards adenosine A1 receptor using [3H]-N-cyclohexyladenosine ([3H]-CHA) in rat whole brain membranes.

J Med Chem 31: 1014-20 (1988)


BindingDB Entry DOI: 10.7270/Q2T43S4W
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))		BDBM50608131
PNG
(CHEMBL5278590)
Show SMILES OCCOc1cc(Oc2ccc3B(O)OCc3c2)ccc1C#N
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Citation and Details
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM103577
PNG
(ATX inhibitor 10 analogue 7)
Show SMILES OC(=O)c1ccc(CN2CCN(CC2)C2=NC(=O)\C(S2)=C\c2ccc(Cl)c(Cl)c2)cc1 |t:15|
Show InChI InChI=1S/C22H19Cl2N3O3S/c23-17-6-3-15(11-18(17)24)12-19-20(28)25-22(31-19)27-9-7-26(8-10-27)13-14-1-4-16(5-2-14)21(29)30/h1-6,11-12H,7-10,13H2,(H,29,30)/b19-12-
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Citation and Details
More data for this
Ligand-Target Pair
Adenosine receptor A2a/A2b


(Rattus norvegicus-Rattus norvegicus (rat))		BDBM50023496
PNG
(2-Furan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl...)
Show SMILES Nc1nc2ccccc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C13H9N5O/c14-13-15-9-5-2-1-4-8(9)12-16-11(17-18(12)13)10-6-3-7-19-10/h1-7H,(H2,14,15)
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n/an/a 27n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of binding to Adenosine-2 receptor using [3H]NECA in rat striatum

J Med Chem 31: 1014-20 (1988)


BindingDB Entry DOI: 10.7270/Q2T43S4W
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50322724
PNG
(3-[(4-{[3-(4-Fluorobenzyl)-2,4-dioxo-1,3-thiazolan...)
Show SMILES OB(O)c1cccc(COc2ccc(\C=C3/SC(=O)N(Cc4ccc(F)cc4)C3=O)cc2)c1
Show InChI InChI=1S/C24H19BFNO5S/c26-20-8-4-17(5-9-20)14-27-23(28)22(33-24(27)29)13-16-6-10-21(11-7-16)32-15-18-2-1-3-19(12-18)25(30)31/h1-13,30-31H,14-15H2/b22-13-
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Citation and Details
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))		BDBM50590774
PNG
(CHEMBL5203175)
Show SMILES O[C@@H](C1CCCCC1)c1cc(Cl)cc2cncn12 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00303
BindingDB Entry DOI: 10.7270/Q2474G0K
More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))		BDBM50511658
PNG
(Cb-1158 | INCB-001158 | Incb 001158 | Incb001158 |...)
Show SMILES C[C@H](N)C(=O)N1C[C@H](CCCB(O)O)[C@@](N)(C1)C(O)=O |r|
Show InChI InChI=1S/C11H22BN3O5/c1-7(13)9(16)15-5-8(3-2-4-12(19)20)11(14,6-15)10(17)18/h7-8,19-20H,2-6,13-14H2,1H3,(H,17,18)/t7-,8-,11-/m0/s1
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Citation and Details
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50322728
PNG
(4-[(3-{[3-(4-Fluorobenzyl)-2,4-dioxo-1,3-thiazolan...)
Show SMILES OB(O)c1ccc(COc2cccc(\C=C3/SC(=O)N(Cc4ccc(F)cc4)C3=O)c2)cc1
Show InChI InChI=1S/C24H19BFNO5S/c26-20-10-6-16(7-11-20)14-27-23(28)22(33-24(27)29)13-18-2-1-3-21(12-18)32-15-17-4-8-19(9-5-17)25(30)31/h1-13,30-31H,14-15H2/b22-13-
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More data for this
Ligand-Target Pair
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