Compile Data Set for Download or QSAR

Found 14 hits with Last Name = 'sandomenico' and Initial = 'a'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM10880 (AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...) Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Istituto di Biostrutture e Bioimmagini-CNR Curated by ChEMBL					Assay Description Inhibition of S-glutathionylated form of human recombinant carbonic anhydrase 7 using carbon-dioxide as substrate preincubated for 10 mins prior to s...				Bioorg Med Chem Lett 22: 1560-4 (2012) Article DOI: 10.1016/j.bmcl.2011.12.134 BindingDB Entry DOI: 10.7270/Q2NK3FHM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM10880 (AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...) Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	2.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Istituto di Biostrutture e Bioimmagini-CNR Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 7 using carbon-dioxide as substrate preincubated for 10 mins prior to substrate addition by stoppe...				Bioorg Med Chem Lett 22: 1560-4 (2012) Article DOI: 10.1016/j.bmcl.2011.12.134 BindingDB Entry DOI: 10.7270/Q2NK3FHM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acylamino-acid-releasing enzyme (Sus scrofa)	BDBM50382729 (CHEMBL2023560) Show SMILES CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)C(F)(F)F)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1cnc[nH]1)C(N)=O |r| Show InChI InChI=1S/C24H36F3N7O5S/c1-13(2)9-17(33-23(39)24(25,26)27)20(36)31-15(6-8-40-3)22(38)34-7-4-5-18(34)21(37)32-16(19(28)35)10-14-11-29-12-30-14/h11-13,15-18H,4-10H2,1-3H3,(H2,28,35)(H,29,30)(H,31,36)(H,32,37)(H,33,39)/t15-,16-,17-,18-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Istituto di Biostrutture e Bioimmagini Curated by ChEMBL					Assay Description Inhibition of pig APEH using acetyl-Ala-pNA as substrate incubated for 2 mins prior to substrate addition by spectrophotometry				J Med Chem 55: 2102-11 (2012) Article DOI: 10.1021/jm2013375 BindingDB Entry DOI: 10.7270/Q2BZ672F
					More data for this Ligand-Target Pair
Carbonic anhydrase 3 (Homo sapiens (Human))	BDBM10880 (AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...) Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	2.40E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Istituto di Biostrutture e Bioimmagini-CNR Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 3 using carbon-dioxide as substrate preincubated for 10 mins prior to substrate addition by stoppe...				Bioorg Med Chem Lett 22: 1560-4 (2012) Article DOI: 10.1016/j.bmcl.2011.12.134 BindingDB Entry DOI: 10.7270/Q2NK3FHM
					More data for this Ligand-Target Pair
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM10880 (AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...) Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	265	n/a	n/a	n/a	n/a	n/a	n/a
Istituto di Biostrutture e Bioimmagini-CNR Curated by ChEMBL					Assay Description Inhibition of S-glutathionylated form of human recombinant carbonic anhydrase 7 hydrolysis activity using 4-nitrophenyl acetate as substrate preincub...				Bioorg Med Chem Lett 22: 1560-4 (2012) Article DOI: 10.1016/j.bmcl.2011.12.134 BindingDB Entry DOI: 10.7270/Q2NK3FHM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM10880 (AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...) Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	357	n/a	n/a	n/a	n/a	n/a	n/a
Istituto di Biostrutture e Bioimmagini-CNR Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 7 hydrolysis activity using 4-nitrophenyl acetate as substrate preincubated for 10 mins prior to s...				Bioorg Med Chem Lett 22: 1560-4 (2012) Article DOI: 10.1016/j.bmcl.2011.12.134 BindingDB Entry DOI: 10.7270/Q2NK3FHM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 3 (Homo sapiens (Human))	BDBM10880 (AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...) Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	840	n/a	n/a	n/a	n/a	n/a	n/a
Istituto di Biostrutture e Bioimmagini-CNR Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 3 hydrolysis activity using 4-nitrophenyl acetate as substrate preincubated for 10 mins prior to s...				Bioorg Med Chem Lett 22: 1560-4 (2012) Article DOI: 10.1016/j.bmcl.2011.12.134 BindingDB Entry DOI: 10.7270/Q2NK3FHM
					More data for this Ligand-Target Pair
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM10880 (AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...) Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	2.52E+3	n/a	n/a	n/a	n/a	n/a	n/a
Istituto di Biostrutture e Bioimmagini-CNR Curated by ChEMBL					Assay Description Inhibition of S-glutathionylated form of human recombinant carbonic anhydrase 7 phosphatase activity using 4-nitrophenyl phosphate as substrate prein...				Bioorg Med Chem Lett 22: 1560-4 (2012) Article DOI: 10.1016/j.bmcl.2011.12.134 BindingDB Entry DOI: 10.7270/Q2NK3FHM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM10880 (AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...) Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	3.44E+3	n/a	n/a	n/a	n/a	n/a	n/a
Istituto di Biostrutture e Bioimmagini-CNR Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 7 phosphatase activity using 4-nitrophenyl phosphate as substrate preincubated for 10 mins prior t...				Bioorg Med Chem Lett 22: 1560-4 (2012) Article DOI: 10.1016/j.bmcl.2011.12.134 BindingDB Entry DOI: 10.7270/Q2NK3FHM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 3 (Homo sapiens (Human))	BDBM10880 (AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...) Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Istituto di Biostrutture e Bioimmagini-CNR Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 3 phosphatase activity using 4-nitrophenyl phosphate as substrate preincubated for 10 mins prior t...				Bioorg Med Chem Lett 22: 1560-4 (2012) Article DOI: 10.1016/j.bmcl.2011.12.134 BindingDB Entry DOI: 10.7270/Q2NK3FHM
					More data for this Ligand-Target Pair
Acylamino-acid-releasing enzyme (Sus scrofa)	BDBM50382729 (CHEMBL2023560) Show SMILES CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)C(F)(F)F)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1cnc[nH]1)C(N)=O |r| Show InChI InChI=1S/C24H36F3N7O5S/c1-13(2)9-17(33-23(39)24(25,26)27)20(36)31-15(6-8-40-3)22(38)34-7-4-5-18(34)21(37)32-16(19(28)35)10-14-11-29-12-30-14/h11-13,15-18H,4-10H2,1-3H3,(H2,28,35)(H,29,30)(H,31,36)(H,32,37)(H,33,39)/t15-,16-,17-,18-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Istituto di Biostrutture e Bioimmagini Curated by ChEMBL					Assay Description Inhibition of pig APEH using acetyl-Ala-pNA as substrate incubated for 2 mins prior to substrate addition by spectrophotometry				J Med Chem 55: 2102-11 (2012) Article DOI: 10.1021/jm2013375 BindingDB Entry DOI: 10.7270/Q2BZ672F
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50428477 (CHEMBL2335173) Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O |r| Show InChI InChI=1S/C63H89N17O19S/c1-31(81)50(60(96)75-41(53(89)68-28-49(66)88)24-35-10-6-5-7-11-35)77-59(95)45-12-8-22-79(45)62(98)46-13-9-23-80(46)63(99)52(33(3)83)78-61(97)51(32(2)82)76-57(93)42(25-36-14-16-38(85)17-15-36)73-56(92)43(26-37-27-67-30-69-37)74-55(91)40(19-21-48(65)87)71-54(90)39(18-20-47(64)86)72-58(94)44(29-100)70-34(4)84/h5-7,10-11,14-17,27,30-33,39-46,50-52,81-83,85,100H,8-9,12-13,18-26,28-29H2,1-4H3,(H2,64,86)(H2,65,87)(H2,66,88)(H,67,69)(H,68,89)(H,70,84)(H,71,90)(H,72,94)(H,73,92)(H,74,91)(H,75,96)(H,76,93)(H,77,95)(H,78,97)/t31-,32-,33-,39+,40+,41+,42+,43+,44+,45+,46+,50+,51+,52+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	174	n/a	n/a	n/a	n/a	n/a
Institute of Biostructures and Bioimages Curated by ChEMBL					Assay Description Binding affinity to synthetic peptide mimicking HER2 subdomain 4 (unknown origin) by fluorescence spectroscopic analysis				Eur J Med Chem 61: 116-21 (2013) Article DOI: 10.1016/j.ejmech.2012.09.024 BindingDB Entry DOI: 10.7270/Q2R78GK9
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50428475 (CHEMBL2335174) Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](-[#7])=O |r| Show InChI InChI=1S/C69H102N20O19/c1-7-34(2)54(86-61(102)46(12-9-27-77-69(74)75)81-58(99)35(3)79-38(6)92)64(105)85-50(31-41-18-24-44(95)25-19-41)67(108)89-28-10-13-51(89)63(104)88-56(37(5)91)66(107)84-49(32-52(70)96)59(100)78-33-53(97)80-48(30-40-16-22-43(94)23-17-40)62(103)87-55(36(4)90)65(106)82-45(11-8-26-76-68(72)73)60(101)83-47(57(71)98)29-39-14-20-42(93)21-15-39/h14-25,34-37,45-51,54-56,90-91,93-95H,7-13,26-33H2,1-6H3,(H2,70,96)(H2,71,98)(H,78,100)(H,79,92)(H,80,97)(H,81,99)(H,82,106)(H,83,101)(H,84,107)(H,85,105)(H,86,102)(H,87,103)(H,88,104)(H4,72,73,76)(H4,74,75,77)/t34-,35-,36+,37+,45-,46-,47-,48-,49-,50-,51-,54-,55-,56-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	446	n/a	n/a	n/a	n/a	n/a
Institute of Biostructures and Bioimages Curated by ChEMBL					Assay Description Binding affinity to synthetic peptide mimicking HER2 subdomain 4 (unknown origin) by fluorescence spectroscopic analysis				Eur J Med Chem 61: 116-21 (2013) Article DOI: 10.1016/j.ejmech.2012.09.024 BindingDB Entry DOI: 10.7270/Q2R78GK9
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50428476 (CHEMBL2335172) Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r| Show InChI InChI=1S/C46H69N13O15/c1-19(2)35(44(72)51-21(5)39(67)54-29(38(49)66)15-25-18-50-27-12-10-9-11-26(25)27)57-40(68)22(6)52-46(74)37(23(7)60)59-42(70)30(16-33(48)63)56-45(73)36(20(3)4)58-43(71)31(17-34(64)65)55-41(69)28(53-24(8)61)13-14-32(47)62/h9-12,18-23,28-31,35-37,50,60H,13-17H2,1-8H3,(H2,47,62)(H2,48,63)(H2,49,66)(H,51,72)(H,52,74)(H,53,61)(H,54,67)(H,55,69)(H,56,73)(H,57,68)(H,58,71)(H,59,70)(H,64,65)/t21-,22-,23+,28-,29-,30-,31-,35-,36-,37-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a
Institute of Biostructures and Bioimages Curated by ChEMBL					Assay Description Binding affinity to synthetic peptide mimicking HER2 subdomain 4 (unknown origin) by fluorescence spectroscopic analysis				Eur J Med Chem 61: 116-21 (2013) Article DOI: 10.1016/j.ejmech.2012.09.024 BindingDB Entry DOI: 10.7270/Q2R78GK9
					More data for this Ligand-Target Pair