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Compile Data Set for Download or QSAR

Found 50 hits Enz. Inhib. hit(s) with all data for entry = 50018412   
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
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


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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


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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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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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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


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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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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


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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


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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


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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


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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


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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


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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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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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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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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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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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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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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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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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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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Ligand-Target Pair
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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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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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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Ligand-Target Pair		3D
3D Structure (crystal)
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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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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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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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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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
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))		BDBM50608135
PNG
(CHEMBL1093373)
Show SMILES CCOC(=O)c1ccc(Oc2ccc3B(O)OCc3c2)nc1
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More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))		BDBM50532266
PNG
(CHEMBL4467344)
Show SMILES OB1OCc2cc(Oc3ccc(C#N)c(c3)C#N)ccc12
Show InChI InChI=1S/C15H9BN2O3/c17-7-10-1-2-13(5-11(10)8-18)21-14-3-4-15-12(6-14)9-20-16(15)19/h1-6,19H,9H2
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More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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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More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))		BDBM50608133
PNG
(CHEMBL5281157)
Show SMILES OC1OCc2cc(Oc3ccc(cc3)C#N)ccc12
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More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))		BDBM50277665
PNG
(4-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yl...)
Show SMILES OB1OCc2cc(Oc3ccc(cc3)C#N)ccc12
Show InChI InChI=1S/C14H10BNO3/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-7,17H,9H2
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More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50608138
PNG
(CHEMBL5266101)
Show SMILES OB1OCc2ccc(cc12)C(=O)N1CC(C1)N1CCN(CC1)C(=O)OCc1cc(Cl)cc(Cl)c1
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More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))		BDBM50608134
PNG
(CHEMBL1093962)
Show SMILES OB1OCc2cc(Oc3ccc(cn3)C#N)ccc12
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More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM103961
PNG
(ATX inhibitor 10 | Disubstituted aryl-Me ATX inhib...)
Show SMILES CN1CCN(CC1)C1=NC(=O)\C(S1)=C\c1ccc(Cl)c(Cl)c1 |t:8|
Show InChI InChI=1S/C15H15Cl2N3OS/c1-19-4-6-20(7-5-19)15-18-14(21)13(22-15)9-10-2-3-11(16)12(17)8-10/h2-3,8-9H,4-7H2,1H3/b13-9-
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More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Arginase-2, mitochondrial


(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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More data for this
Ligand-Target Pair
Arginase-1


(Rattus norvegicus)		BDBM50350311
PNG
(CHEMBL1812661)
Show SMILES [NH3+][C@@H](CCCCB(O)O)C([O-])=O |r|
Show InChI InChI=1S/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/t5-/m0/s1
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More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))		BDBM50350311
PNG
(CHEMBL1812661)
Show SMILES [NH3+][C@@H](CCCCB(O)O)C([O-])=O |r|
Show InChI InChI=1S/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/t5-/m0/s1
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More data for this
Ligand-Target Pair
Arginase-2, mitochondrial


(Homo sapiens (Human))		BDBM50350311
PNG
(CHEMBL1812661)
Show SMILES [NH3+][C@@H](CCCCB(O)O)C([O-])=O |r|
Show InChI InChI=1S/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/t5-/m0/s1
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Citation and Details
More data for this
Ligand-Target Pair
Arginase-1


(Rattus norvegicus)		BDBM50561034
PNG
(CHEMBL4244287)
Show SMILES N[C@@H](CSCCB(O)O)C(O)=O |r|
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Ligand-Target Pair
Arginase-1


(Rattus norvegicus)		BDBM50608142
PNG
(CHEMBL5281769)
Show SMILES N[C@@H](CC\C=C\B(O)O)C(O)=O |r|
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n/an/a 1.50E+4n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Arginase-1


(Rattus norvegicus)		BDBM50608141
PNG
(CHEMBL298071 | P-(Dihydroxyboryl)Phenylalanine)
Show SMILES NC(Cc1ccc(cc1)B(O)O)C(O)=O
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More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))		BDBM50350310
PNG
(CHEMBL1812663)
Show SMILES [NH3+]C(CCCCB(O)O)(C(F)F)C([O-])=O
Show InChI InChI=1S/C7H14BF2NO4/c9-5(10)7(11,6(12)13)3-1-2-4-8(14)15/h5,14-15H,1-4,11H2,(H,12,13)
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More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))		BDBM50608140
PNG
(CHEMBL1230498)
Show SMILES N[C@@H](CCCC[N+]([O-])=O)C(O)=O |r|
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Ligand-Target Pair		3D
3D Structure (crystal)
Arginase-1


(Homo sapiens (Human))		BDBM50350309
PNG
(CHEMBL1812662)
Show SMILES CC([NH3+])(CCCCB(O)O)C([O-])=O
Show InChI InChI=1S/C7H16BNO4/c1-7(9,6(10)11)4-2-3-5-8(12)13/h12-13H,2-5,9H2,1H3,(H,10,11)
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More data for this
Ligand-Target Pair
Arginase-1


(Rattus norvegicus)		BDBM50052549
PNG
(2-Amino-heptanedioic acid | CHEMBL111050)
Show SMILES NC(CCCCC(O)=O)C(O)=O
Show InChI InChI=1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)
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More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))		BDBM50350311
PNG
(CHEMBL1812661)
Show SMILES [NH3+][C@@H](CCCCB(O)O)C([O-])=O |r|
Show InChI InChI=1S/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/t5-/m0/s1
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Ligand-Target Pair