Compile Data Set for Download or QSAR

Found 417 hits with Last Name = 'jansa' and Initial = 'p'   

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
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20079 (5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1,2,3,...) Show SMILES Clc1c(CN2CCCC2=N)[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1.30	-52.8	n/a	n/a	n/a	n/a	n/a	6.4	37
Gilead Sciences Inc.					Assay Description The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...				J Med Chem 50: 6016-23 (2007) Article DOI: 10.1021/jm070644i BindingDB Entry DOI: 10.7270/Q2M043PX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase A (Homo sapiens (Human))	BDBM50230294 (CHEMBL4071740) Show SMILES CO[C@@H]1CC\C=C\c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C |r,t:5| Show InChI InChI=1S/C36H48N4O7/c1-22(2)32-34(43)37-30(21-26-13-9-15-28(41)20-26)35(44)40-18-10-16-29(39-40)36(45)47-24(4)27-14-8-12-25(19-27)11-6-7-17-31(46-5)23(3)33(42)38-32/h6,8-9,11-15,19-20,22-24,29-32,39,41H,7,10,16-18,21H2,1-5H3,(H,37,43)(H,38,42)/b11-6+/t23-,24-,29+,30+,31-,32+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Selcia Ltd. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) using Su...				J Med Chem 60: 1000-1017 (2017) Article DOI: 10.1021/acs.jmedchem.6b01329 BindingDB Entry DOI: 10.7270/Q2JQ137K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase A (Homo sapiens (Human))	BDBM50230211 (CHEMBL4063126) Show SMILES CC(C)[C@@H]1NC(=O)CCCC\C=C\c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O |r,t:11| Show InChI InChI=1S/C28H40N4O5/c1-18(2)25-26(34)29-19(3)27(35)32-16-10-14-23(31-32)28(36)37-20(4)22-13-9-12-21(17-22)11-7-5-6-8-15-24(33)30-25/h7,9,11-13,17-20,23,25,31H,5-6,8,10,14-16H2,1-4H3,(H,29,34)(H,30,33)/b11-7+/t19-,20+,23-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	4.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Selcia Ltd. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) using Su...				J Med Chem 60: 1000-1017 (2017) Article DOI: 10.1021/acs.jmedchem.6b01329 BindingDB Entry DOI: 10.7270/Q2JQ137K
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A (Homo sapiens (Human))	BDBM50022815 ((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...) Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r| Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	6.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Selcia Ltd. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) using Su...				J Med Chem 60: 1000-1017 (2017) Article DOI: 10.1021/acs.jmedchem.6b01329 BindingDB Entry DOI: 10.7270/Q2JQ137K
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A (Homo sapiens (Human))	BDBM50230212 (CHEMBL4084776) Show SMILES CO[C@@H]1CC\C=C\c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C |r,t:5| Show InChI InChI=1S/C30H44N4O6/c1-18(2)26-28(36)31-20(4)29(37)34-16-10-14-24(33-34)30(38)40-21(5)23-13-9-12-22(17-23)11-7-8-15-25(39-6)19(3)27(35)32-26/h7,9,11-13,17-21,24-26,33H,8,10,14-16H2,1-6H3,(H,31,36)(H,32,35)/b11-7+/t19-,20+,21-,24+,25-,26+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Selcia Ltd. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) using Su...				J Med Chem 60: 1000-1017 (2017) Article DOI: 10.1021/acs.jmedchem.6b01329 BindingDB Entry DOI: 10.7270/Q2JQ137K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase A (Homo sapiens (Human))	BDBM50230213 (CHEMBL4092526) Show SMILES CO[C@@H]1CC\C=C\c2cccc(COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cccc(O)c3)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C)c2 |r,t:5| Show InChI InChI=1S/C35H46N4O7/c1-22(2)31-33(42)36-29(20-25-12-8-14-27(40)19-25)34(43)39-17-9-15-28(38-39)35(44)46-21-26-13-7-11-24(18-26)10-5-6-16-30(45-4)23(3)32(41)37-31/h5,7-8,10-14,18-19,22-23,28-31,38,40H,6,9,15-17,20-21H2,1-4H3,(H,36,42)(H,37,41)/b10-5+/t23-,28+,29+,30-,31+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Selcia Ltd. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) using Su...				J Med Chem 60: 1000-1017 (2017) Article DOI: 10.1021/acs.jmedchem.6b01329 BindingDB Entry DOI: 10.7270/Q2JQ137K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase A (Homo sapiens (Human))	BDBM50230210 (CHEMBL4090107) Show SMILES CO[C@H]1\C=C\C=C\CCOC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](OC)[C@H]1C)C(C)C |r,t:3,5| Show InChI InChI=1S/C34H50N4O8/c1-21(2)29-32(41)35-27(20-24-13-11-14-25(39)19-24)33(42)38-17-12-15-26(37-38)34(43)46-18-10-8-7-9-16-28(44-5)22(3)30(45-6)23(4)31(40)36-29/h7-9,11,13-14,16,19,21-23,26-30,37,39H,10,12,15,17-18,20H2,1-6H3,(H,35,41)(H,36,40)/b8-7+,16-9+/t22-,23+,26-,27-,28-,29-,30+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Selcia Ltd. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) using Su...				J Med Chem 60: 1000-1017 (2017) Article DOI: 10.1021/acs.jmedchem.6b01329 BindingDB Entry DOI: 10.7270/Q2JQ137K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase A (Homo sapiens (Human))	BDBM50230209 (CHEMBL4100272) Show SMILES CO[C@@H]1CC\C=C\C=C\CCOC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C |r,t:5,7| Show InChI InChI=1S/C32H46N4O7/c1-21(2)28-30(39)33-26(20-23-13-11-14-24(37)19-23)31(40)36-17-12-15-25(35-36)32(41)43-18-10-8-6-5-7-9-16-27(42-4)22(3)29(38)34-28/h5-8,11,13-14,19,21-22,25-28,35,37H,9-10,12,15-18,20H2,1-4H3,(H,33,39)(H,34,38)/b7-5+,8-6+/t22-,25+,26+,27-,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	65	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Selcia Ltd. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) using Su...				J Med Chem 60: 1000-1017 (2017) Article DOI: 10.1021/acs.jmedchem.6b01329 BindingDB Entry DOI: 10.7270/Q2JQ137K
					More data for this Ligand-Target Pair
Hypoxanthine-guanine phosphoribosyltransferase (Homo sapiens (Human))	BDBM50439836 (CHEMBL2420072) Show SMILES Nc1nc2n(C[C@@H](CF)OCCP(O)(O)=O)cnc2c(=O)[nH]1 |r| Show InChI InChI=1S/C10H15FN5O5P/c11-3-6(21-1-2-22(18,19)20)4-16-5-13-7-8(16)14-10(12)15-9(7)17/h5-6H,1-4H2,(H2,18,19,20)(H3,12,14,15,17)/t6-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of recombinant human HGPRT expressed in Escherichia coli Sphi606 cells by spectrophotometric analysis				Eur J Med Chem 67: 81-9 (2013) Article DOI: 10.1016/j.ejmech.2013.06.032 BindingDB Entry DOI: 10.7270/Q20Z74Q0
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20061 (5-Substituted-6-chlorouracil, 7a | 6-chloro-5-(cyc...) Show SMILES Clc1[nH]c(=O)[nH]c(=O)c1C1=CCCC1 |t:10| Show InChI InChI=1S/C9H9ClN2O2/c10-7-6(5-3-1-2-4-5)8(13)12-9(14)11-7/h3H,1-2,4H2,(H2,11,12,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	200	-39.8	n/a	n/a	n/a	n/a	n/a	6.4	37
Gilead Sciences Inc.					Assay Description The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...				J Med Chem 50: 6016-23 (2007) Article DOI: 10.1021/jm070644i BindingDB Entry DOI: 10.7270/Q2M043PX
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20069 (5-Substituted-6-chlorouracil, 10e | 6-chloro-5-(th...) Show SMILES Clc1[nH]c(=O)[nH]c(=O)c1-c1cccs1 Show InChI InChI=1S/C8H5ClN2O2S/c9-6-5(4-2-1-3-14-4)7(12)11-8(13)10-6/h1-3H,(H2,10,11,12,13)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	280	-38.9	n/a	n/a	n/a	n/a	n/a	6.4	37
Gilead Sciences Inc.					Assay Description The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...				J Med Chem 50: 6016-23 (2007) Article DOI: 10.1021/jm070644i BindingDB Entry DOI: 10.7270/Q2M043PX
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20065 (5-Substituted-6-chlorouracil, 10a | 6-chloro-5-phe...) Show SMILES Clc1[nH]c(=O)[nH]c(=O)c1-c1ccccc1 Show InChI InChI=1S/C10H7ClN2O2/c11-8-7(6-4-2-1-3-5-6)9(14)13-10(15)12-8/h1-5H,(H2,12,13,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	400	-38.0	n/a	n/a	n/a	n/a	n/a	6.4	37
Gilead Sciences Inc.					Assay Description The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...				J Med Chem 50: 6016-23 (2007) Article DOI: 10.1021/jm070644i BindingDB Entry DOI: 10.7270/Q2M043PX
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20073 (5-Substituted-6-chlorouracil, 13c | 6-chloro-5-[(1...) Show SMILES CCCC=Cc1c(Cl)[nH]c(=O)[nH]c1=O |w:4.4| Show InChI InChI=1S/C9H11ClN2O2/c1-2-3-4-5-6-7(10)11-9(14)12-8(6)13/h4-5H,2-3H2,1H3,(H2,11,12,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	410	-37.9	n/a	n/a	n/a	n/a	n/a	6.4	37
Gilead Sciences Inc.					Assay Description The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...				J Med Chem 50: 6016-23 (2007) Article DOI: 10.1021/jm070644i BindingDB Entry DOI: 10.7270/Q2M043PX
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20062 (5-Substituted-6-chlorouracil, 7b | 6-chloro-5-(cyc...) Show SMILES Clc1[nH]c(=O)[nH]c(=O)c1C1=CCCCC1 |t:10| Show InChI InChI=1S/C10H11ClN2O2/c11-8-7(6-4-2-1-3-5-6)9(14)13-10(15)12-8/h4H,1-3,5H2,(H2,12,13,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	420	-37.9	n/a	n/a	n/a	n/a	n/a	6.4	37
Gilead Sciences Inc.					Assay Description The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...				J Med Chem 50: 6016-23 (2007) Article DOI: 10.1021/jm070644i BindingDB Entry DOI: 10.7270/Q2M043PX
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20064 (5-Substituted-6-chlorouracil, 7d | 6-chloro-5-[(2E...) Show SMILES CCC(=CC)c1c(Cl)[nH]c(=O)[nH]c1=O |w:3.3| Show InChI InChI=1S/C9H11ClN2O2/c1-3-5(4-2)6-7(10)11-9(14)12-8(6)13/h3H,4H2,1-2H3,(H2,11,12,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	490	-37.5	n/a	n/a	n/a	n/a	n/a	6.4	37
Gilead Sciences Inc.					Assay Description The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...				J Med Chem 50: 6016-23 (2007) Article DOI: 10.1021/jm070644i BindingDB Entry DOI: 10.7270/Q2M043PX
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20075 (6-Fluoro-5-phenylpyrimidine-2,4(1H,3H)-dione, 21 |...) Show SMILES Fc1[nH]c(=O)[nH]c(=O)c1-c1ccccc1 Show InChI InChI=1S/C10H7FN2O2/c11-8-7(6-4-2-1-3-5-6)9(14)13-10(15)12-8/h1-5H,(H2,12,13,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	500	-37.4	n/a	n/a	n/a	n/a	n/a	6.4	37
Gilead Sciences Inc.					Assay Description The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...				J Med Chem 50: 6016-23 (2007) Article DOI: 10.1021/jm070644i BindingDB Entry DOI: 10.7270/Q2M043PX
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20072 (5-Substituted-6-chlorouracil, 13b | 5-[(1E)-but-1-...) Show SMILES CCC=Cc1c(Cl)[nH]c(=O)[nH]c1=O |w:3.3| Show InChI InChI=1S/C8H9ClN2O2/c1-2-3-4-5-6(9)10-8(13)11-7(5)12/h3-4H,2H2,1H3,(H2,10,11,12,13)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	630	-36.8	n/a	n/a	n/a	n/a	n/a	6.4	37
Gilead Sciences Inc.					Assay Description The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...				J Med Chem 50: 6016-23 (2007) Article DOI: 10.1021/jm070644i BindingDB Entry DOI: 10.7270/Q2M043PX
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20068 (5-Substituted-6-chlorouracil, 10d | 6-chloro-5-(4-...) Show SMILES Fc1ccc(cc1)-c1c(Cl)[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C10H6ClFN2O2/c11-8-7(9(15)14-10(16)13-8)5-1-3-6(12)4-2-5/h1-4H,(H2,13,14,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	710	-36.5	n/a	n/a	n/a	n/a	n/a	6.4	37
Gilead Sciences Inc.					Assay Description The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...				J Med Chem 50: 6016-23 (2007) Article DOI: 10.1021/jm070644i BindingDB Entry DOI: 10.7270/Q2M043PX
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A (Homo sapiens (Human))	BDBM50230293 (CHEMBL4082253) Show SMILES CC(C)[C@@H]1NC(=O)CCCC\C=C\C=C\CCOC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC1=O |r,t:11,13| Show InChI InChI=1S/C30H42N4O6/c1-21(2)27-28(37)31-25(20-22-13-11-14-23(35)19-22)29(38)34-17-12-15-24(33-34)30(39)40-18-10-8-6-4-3-5-7-9-16-26(36)32-27/h3-4,6,8,11,13-14,19,21,24-25,27,33,35H,5,7,9-10,12,15-18,20H2,1-2H3,(H,31,37)(H,32,36)/b4-3+,8-6+/t24-,25-,27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	795	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Selcia Ltd. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) using Su...				J Med Chem 60: 1000-1017 (2017) Article DOI: 10.1021/acs.jmedchem.6b01329 BindingDB Entry DOI: 10.7270/Q2JQ137K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20056 (5-Substituted-6-chlorouracil, 5c | 5-butyl-6-chlor...) Show SMILES CCCCc1c(Cl)[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C8H11ClN2O2/c1-2-3-4-5-6(9)10-8(13)11-7(5)12/h2-4H2,1H3,(H2,10,11,12,13)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.03E+3	-35.5	n/a	n/a	n/a	n/a	n/a	6.4	37
Gilead Sciences Inc.					Assay Description The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...				J Med Chem 50: 6016-23 (2007) Article DOI: 10.1021/jm070644i BindingDB Entry DOI: 10.7270/Q2M043PX
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20059 (5-Substituted-6-chlorouracil, 5f | 6-chloro-5-hept...) Show SMILES CCCCCCCc1c(Cl)[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C11H17ClN2O2/c1-2-3-4-5-6-7-8-9(12)13-11(16)14-10(8)15/h2-7H2,1H3,(H2,13,14,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.06E+3	-35.5	n/a	n/a	n/a	n/a	n/a	6.4	37
Gilead Sciences Inc.					Assay Description The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...				J Med Chem 50: 6016-23 (2007) Article DOI: 10.1021/jm070644i BindingDB Entry DOI: 10.7270/Q2M043PX
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20071 (5-Substituted-6-chlorouracil, 13a | 6-chloro-5-[(1...) Show SMILES CC=Cc1c(Cl)[nH]c(=O)[nH]c1=O |w:1.0| Show InChI InChI=1S/C7H7ClN2O2/c1-2-3-4-5(8)9-7(12)10-6(4)11/h2-3H,1H3,(H2,9,10,11,12)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.17E+3	-35.2	n/a	n/a	n/a	n/a	n/a	6.4	37
Gilead Sciences Inc.					Assay Description The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...				J Med Chem 50: 6016-23 (2007) Article DOI: 10.1021/jm070644i BindingDB Entry DOI: 10.7270/Q2M043PX
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20076 (6-Bromo-5-phenylpyrimidine-2,4(1H,3H)-dione, 23 | ...) Show SMILES Brc1[nH]c(=O)[nH]c(=O)c1-c1ccccc1 Show InChI InChI=1S/C10H7BrN2O2/c11-8-7(6-4-2-1-3-5-6)9(14)13-10(15)12-8/h1-5H,(H2,12,13,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.21E+3	-35.1	n/a	n/a	n/a	n/a	n/a	6.4	37
Gilead Sciences Inc.					Assay Description The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...				J Med Chem 50: 6016-23 (2007) Article DOI: 10.1021/jm070644i BindingDB Entry DOI: 10.7270/Q2M043PX
					More data for this Ligand-Target Pair
Hypoxanthine-guanine phosphoribosyltransferase (Homo sapiens (Human))	BDBM50439833 (CHEMBL2420080) Show SMILES OP(O)(=O)CCO[C@H](CF)Cn1cnc2c1nc[nH]c2=O |r| Show InChI InChI=1S/C10H14FN4O5P/c11-3-7(20-1-2-21(17,18)19)4-15-6-14-8-9(15)12-5-13-10(8)16/h5-7H,1-4H2,(H,12,13,16)(H2,17,18,19)/t7-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of recombinant human HGPRT expressed in Escherichia coli Sphi606 cells by spectrophotometric analysis				Eur J Med Chem 67: 81-9 (2013) Article DOI: 10.1016/j.ejmech.2013.06.032 BindingDB Entry DOI: 10.7270/Q20Z74Q0
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20066 (5-Substituted-6-chlorouracil, 10b | 6-chloro-5-(3,...) Show SMILES Cc1cc(C)cc(c1)-c1c(Cl)[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C12H11ClN2O2/c1-6-3-7(2)5-8(4-6)9-10(13)14-12(17)15-11(9)16/h3-5H,1-2H3,(H2,14,15,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.74E+3	-34.2	n/a	n/a	n/a	n/a	n/a	6.4	37
Gilead Sciences Inc.					Assay Description The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...				J Med Chem 50: 6016-23 (2007) Article DOI: 10.1021/jm070644i BindingDB Entry DOI: 10.7270/Q2M043PX
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20058 (5-Substituted-6-chlorouracil, 5e | 6-chloro-5-hexy...) Show SMILES CCCCCCc1c(Cl)[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C10H15ClN2O2/c1-2-3-4-5-6-7-8(11)12-10(15)13-9(7)14/h2-6H2,1H3,(H2,12,13,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.83E+3	-34.1	n/a	n/a	n/a	n/a	n/a	6.4	37
Gilead Sciences Inc.					Assay Description The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...				J Med Chem 50: 6016-23 (2007) Article DOI: 10.1021/jm070644i BindingDB Entry DOI: 10.7270/Q2M043PX
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20070 (5-Substituted-6-chlorouracil, 10f | 6-chloro-5-(py...) Show SMILES Clc1[nH]c(=O)[nH]c(=O)c1-c1cccnc1 Show InChI InChI=1S/C9H6ClN3O2/c10-7-6(5-2-1-3-11-4-5)8(14)13-9(15)12-7/h1-4H,(H2,12,13,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.01E+3	-32.8	n/a	n/a	n/a	n/a	n/a	6.4	37
Gilead Sciences Inc.					Assay Description The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...				J Med Chem 50: 6016-23 (2007) Article DOI: 10.1021/jm070644i BindingDB Entry DOI: 10.7270/Q2M043PX
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20063 (5-Substituted-6-chlorouracil, 7c | 6-chloro-5-(pro...) Show SMILES CC(=C)c1c(Cl)[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C7H7ClN2O2/c1-3(2)4-5(8)9-7(12)10-6(4)11/h1H2,2H3,(H2,9,10,11,12)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.34E+3	-32.5	n/a	n/a	n/a	n/a	n/a	6.4	37
Gilead Sciences Inc.					Assay Description The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...				J Med Chem 50: 6016-23 (2007) Article DOI: 10.1021/jm070644i BindingDB Entry DOI: 10.7270/Q2M043PX
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20057 (5-Substituted-6-chlorouracil, 5d | 6-chloro-5-pent...) Show SMILES CCCCCc1c(Cl)[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C9H13ClN2O2/c1-2-3-4-5-6-7(10)11-9(14)12-8(6)13/h2-5H2,1H3,(H2,11,12,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.67E+3	-32.3	n/a	n/a	n/a	n/a	n/a	6.4	37
Gilead Sciences Inc.					Assay Description The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...				J Med Chem 50: 6016-23 (2007) Article DOI: 10.1021/jm070644i BindingDB Entry DOI: 10.7270/Q2M043PX
					More data for this Ligand-Target Pair
Hypoxanthine-guanine phosphoribosyltransferase (Homo sapiens (Human))	BDBM50439834 (CHEMBL2420081) Show SMILES Nc1nc2n(CC(CF)OCCP(O)(O)=O)cnc2c(=O)[nH]1 Show InChI InChI=1S/C10H15FN5O5P/c11-3-6(21-1-2-22(18,19)20)4-16-5-13-7-8(16)14-10(12)15-9(7)17/h5-6H,1-4H2,(H2,18,19,20)(H3,12,14,15,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of recombinant human HGPRT expressed in Escherichia coli Sphi606 cells by spectrophotometric analysis				Eur J Med Chem 67: 81-9 (2013) Article DOI: 10.1016/j.ejmech.2013.06.032 BindingDB Entry DOI: 10.7270/Q20Z74Q0
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20067 (5-Substituted-6-chlorouracil, 10c | 6-chloro-5-(na...) Show SMILES Clc1[nH]c(=O)[nH]c(=O)c1-c1cccc2ccccc12 |(.16,2.02,;-1.17,2.79,;-2.51,2.02,;-3.84,2.79,;-5.18,2.02,;-3.84,4.33,;-2.51,5.1,;-2.51,6.64,;-1.17,4.33,;.16,5.1,;.16,6.64,;1.49,7.41,;2.83,6.64,;2.83,5.1,;4.16,4.33,;4.16,2.79,;2.83,2.02,;1.49,2.79,;1.49,4.33,)| Show InChI InChI=1S/C14H9ClN2O2/c15-12-11(13(18)17-14(19)16-12)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,16,17,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.59E+3	-31.7	n/a	n/a	n/a	n/a	n/a	6.4	37
Gilead Sciences Inc.					Assay Description The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...				J Med Chem 50: 6016-23 (2007) Article DOI: 10.1021/jm070644i BindingDB Entry DOI: 10.7270/Q2M043PX
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20060 (5-Substituted-6-chlorouracil, 5g | 5-benzyl-6-chlo...) Show SMILES Clc1[nH]c(=O)[nH]c(=O)c1Cc1ccccc1 Show InChI InChI=1S/C11H9ClN2O2/c12-9-8(10(15)14-11(16)13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,13,14,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.65E+3	-31.7	n/a	n/a	n/a	n/a	n/a	6.4	37
Gilead Sciences Inc.					Assay Description The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...				J Med Chem 50: 6016-23 (2007) Article DOI: 10.1021/jm070644i BindingDB Entry DOI: 10.7270/Q2M043PX
					More data for this Ligand-Target Pair
Hypoxanthine-guanine phosphoribosyltransferase (Homo sapiens (Human))	BDBM50439835 (CHEMBL2420071) Show SMILES Nc1nc2n(C[C@H](CF)OCCP(O)(O)=O)cnc2c(=O)[nH]1 |r| Show InChI InChI=1S/C10H15FN5O5P/c11-3-6(21-1-2-22(18,19)20)4-16-5-13-7-8(16)14-10(12)15-9(7)17/h5-6H,1-4H2,(H2,18,19,20)(H3,12,14,15,17)/t6-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of recombinant human HGPRT expressed in Escherichia coli Sphi606 cells by spectrophotometric analysis				Eur J Med Chem 67: 81-9 (2013) Article DOI: 10.1016/j.ejmech.2013.06.032 BindingDB Entry DOI: 10.7270/Q20Z74Q0
					More data for this Ligand-Target Pair
Hypoxanthine-guanine phosphoribosyltransferase (Homo sapiens (Human))	BDBM50439832 (CHEMBL2420078) Show SMILES OP(O)(=O)CCOC(CF)Cn1cnc2c1nc[nH]c2=O Show InChI InChI=1S/C10H14FN4O5P/c11-3-7(20-1-2-21(17,18)19)4-15-6-14-8-9(15)12-5-13-10(8)16/h5-7H,1-4H2,(H,12,13,16)(H2,17,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of recombinant human HGPRT expressed in Escherichia coli Sphi606 cells by spectrophotometric analysis				Eur J Med Chem 67: 81-9 (2013) Article DOI: 10.1016/j.ejmech.2013.06.032 BindingDB Entry DOI: 10.7270/Q20Z74Q0
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20055 (5-Substituted-6-chlorouracil, 5b | 6-chloro-5-prop...) Show SMILES CCCc1c(Cl)[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C7H9ClN2O2/c1-2-3-4-5(8)9-7(12)10-6(4)11/h2-3H2,1H3,(H2,9,10,11,12)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	5.81E+3	-31.1	n/a	n/a	n/a	n/a	n/a	6.4	37
Gilead Sciences Inc.					Assay Description The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...				J Med Chem 50: 6016-23 (2007) Article DOI: 10.1021/jm070644i BindingDB Entry DOI: 10.7270/Q2M043PX
					More data for this Ligand-Target Pair
Serine racemase (Mus musculus)	BDBM50038343 (CHEMBL3360546) Show SMILES [Na+].[Na+].[O-]C(=O)C(Cl)(Cl)C([O-])=O Show InChI InChI=1S/C3H2Cl2O4.2Na/c4-3(5,1(6)7)2(8)9;;/h(H,6,7)(H,8,9);;/q;2*+1/p-2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of mouse serine racemase by Lineweaver-Burk plot				Eur J Med Chem 89: 189-97 (2014) Article DOI: 10.1016/j.ejmech.2014.10.043 BindingDB Entry DOI: 10.7270/Q22N53WK
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20078 (6-[(2-Aminoethyl)amino]-5-phenylpyrimidine-2,4(1H,...) Show SMILES NCCNc1[nH]c(=O)[nH]c(=O)c1-c1ccccc1 Show InChI InChI=1S/C12H14N4O2/c13-6-7-14-10-9(8-4-2-1-3-5-8)11(17)16-12(18)15-10/h1-5H,6-7,13H2,(H3,14,15,16,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>2.00E+4	>-27.9	n/a	n/a	n/a	n/a	n/a	6.4	37
Gilead Sciences Inc.					Assay Description The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...				J Med Chem 50: 6016-23 (2007) Article DOI: 10.1021/jm070644i BindingDB Entry DOI: 10.7270/Q2M043PX
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20077 (5-Phenyl-6-pyrrolidin-1-ylpyrimidine-2,4(1H,3H)-di...) Show SMILES O=c1[nH]c(N2CCCC2)c(-c2ccccc2)c(=O)[nH]1 Show InChI InChI=1S/C14H15N3O2/c18-13-11(10-6-2-1-3-7-10)12(15-14(19)16-13)17-8-4-5-9-17/h1-3,6-7H,4-5,8-9H2,(H2,15,16,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>2.00E+4	>-27.9	n/a	n/a	n/a	n/a	n/a	6.4	37
Gilead Sciences Inc.					Assay Description The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...				J Med Chem 50: 6016-23 (2007) Article DOI: 10.1021/jm070644i BindingDB Entry DOI: 10.7270/Q2M043PX
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20074 (6-Methyl-5-phenylpyrimidine-2,4(1H,3H)-dione, 16 |...) Show SMILES Cc1[nH]c(=O)[nH]c(=O)c1-c1ccccc1 Show InChI InChI=1S/C11H10N2O2/c1-7-9(8-5-3-2-4-6-8)10(14)13-11(15)12-7/h2-6H,1H3,(H2,12,13,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>2.00E+4	>-27.9	n/a	n/a	n/a	n/a	n/a	6.4	37
Gilead Sciences Inc.					Assay Description The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...				J Med Chem 50: 6016-23 (2007) Article DOI: 10.1021/jm070644i BindingDB Entry DOI: 10.7270/Q2M043PX
					More data for this Ligand-Target Pair
Thymidine phosphorylase (Homo sapiens (Human))	BDBM20054 (5-Substituted-6-chlorouracil, 5a | 6-chloro-5-ethy...) Show SMILES CCc1c(Cl)[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C6H7ClN2O2/c1-2-3-4(7)8-6(11)9-5(3)10/h2H2,1H3,(H2,8,9,10,11)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	>2.00E+4	>-27.9	n/a	n/a	n/a	n/a	n/a	6.4	37
Gilead Sciences Inc.					Assay Description The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...				J Med Chem 50: 6016-23 (2007) Article DOI: 10.1021/jm070644i BindingDB Entry DOI: 10.7270/Q2M043PX
					More data for this Ligand-Target Pair
Serine racemase (Mus musculus)	BDBM14673 (Fragment 3 | Malonic Acid | propanedioic acid) Show SMILES OC(=O)CC(O)=O Show InChI InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of mouse serine racemase by Lineweaver-Burk plot				Eur J Med Chem 89: 189-97 (2014) Article DOI: 10.1016/j.ejmech.2014.10.043 BindingDB Entry DOI: 10.7270/Q22N53WK
					More data for this Ligand-Target Pair
Protein-arginine deiminase type-4 (Homo sapiens (Human))	BDBM646150 (N-((R)-1-(2-(5-((1R,2R,4S)-2- amino-7-azabicyclo[2...) Show SMILES COc1cc(cc2nc(-c3cc4ccc(nc4n3CC3CC3)[C@@H](C)NC(=O)c3cnn(C)c3)n(C)c12)C(=O)N1[C@H]2CC[C@@H]1[C@H](N)C2 |r,THB:36:38:43.45:41.40| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
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Protein-arginine deiminase type-4 (Homo sapiens (Human))	BDBM646149 (N-((R)-1-(2-(5-((1R,2R,4S)-2- amino-7-azabicyclo[2...) Show SMILES COc1cc(cc2nc(-c3cc4ccc(nc4n3CC3CC3)[C@@H](C)NC(=O)C34CC(C3)(C4)C#N)n(C)c12)C(=O)N1[C@H]2CC[C@@H]1[C@H](N)C2 |r,THB:37:39:44.46:42.41| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	18.2	n/a	n/a	n/a	n/a	n/a	n/a
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Protein-arginine deiminase type-4 (Homo sapiens (Human))	BDBM646246 ((R)-N-((R)-1-(2-(5-((1R,2R,4S)-2- amino-7-azabicyc...) Show SMILES COc1cc(cc2nc(-c3cc4ccc(nc4n3CC3CC3)[C@@H](C)NC(=O)N3CC[C@@H](F)C3)n(C)c12)C(=O)N1[C@H]2CC[C@@H]1[C@H](N)C2 |r,THB:36:38:43.45:41.40| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	18.5	n/a	n/a	n/a	n/a	n/a	n/a
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Protein-arginine deiminase type-4 (Homo sapiens (Human))	BDBM646113 (((1R,2R,4S)-2-amino-7- azabicyclo[2.2.1]heptan-7-y...) Show SMILES C[C@H]1CCCS(=O)(=O)N1c1ccc2cc(-c3nc4cc(ccc4n3C3CC3)C(=O)N3[C@H]4CC[C@@H]3[C@H](N)C4)n(CC3CC3)c2n1 |r,THB:27:29:34.36:32.31| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	18.9	n/a	n/a	n/a	n/a	n/a	n/a
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Protein-arginine deiminase type-4 (Homo sapiens (Human))	BDBM646118 (((1R,2R,4S)-2-amino-7- azabicyclo[2.2.1]heptan-7-y...) Show SMILES COc1cc(cc2nc(-c3cc4ccc(nc4n3CC3CC3)N3[C@@H](C)CCCS3(=O)=O)n(C)c12)C(=O)N1[C@H]2CC[C@@H]1[C@H](N)C2 |r,THB:34:36:41.43:39.38| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	22.3	n/a	n/a	n/a	n/a	n/a	n/a
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Protein-arginine deiminase type-4 (Homo sapiens (Human))	BDBM646146 (N-((R)-1-(2-(5-((1R,2R,4S)-2- amino-7-azabicyclo[2...) Show SMILES COc1cc(cc2nc(-c3cc4ccc(nc4n3CC3CC3)[C@@H](C)NC(C)=O)n(C3CC3)c12)C(=O)N1[C@H]2CC[C@@H]1[C@H](N)C2 |r,THB:33:35:40.42:38.37| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	25.9	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
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Protein-arginine deiminase type-4 (Homo sapiens (Human))	BDBM646155 (N-((R)-1-(2-(5-((1R,2R,4S)-2- amino-7-azabicyclo[2...) Show SMILES COc1cc(cc2nc(-c3cc4ccc(cc4n3CC3CC3)[C@@H](C)NC(=O)C(C)(C)OC)n(C)c12)C(=O)N1[C@H]2CC[C@@H]1[C@H](N)C2 |r,THB:35:37:42.44:40.39| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	26.1	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
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Protein-arginine deiminase type-4 (Homo sapiens (Human))	BDBM646138 (N-((R)-1-(2-(5-((1R,2R,4S)-2- amino-7-azabicyclo[2...) Show SMILES COc1cc(cc2nc(-c3cc4ccc(nc4n3CC3CC3)[C@@H](C)NC(=O)c3ccccc3)n(C)c12)C(=O)N1[C@H]2CC[C@@H]1[C@H](N)C2 |r,THB:36:38:43.45:41.40| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	27.6	n/a	n/a	n/a	n/a	n/a	n/a
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					More data for this Ligand-Target Pair
Protein-arginine deiminase type-4 (Homo sapiens (Human))	BDBM646153 (N-((R)-1-(2-(5-((1R,2R,4S)-2- amino-7-azabicyclo[2...) Show SMILES COc1cc(cc2nc(-c3cc4ccc(cc4n3CC3CC3)[C@@H](C)NC(=O)c3cnc(C)o3)n(C)c12)C(=O)N1[C@H]2CC[C@@H]1[C@H](N)C2 |r,THB:36:38:43.45:41.40| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	27.6	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair

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