Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50003716   

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
Neuropeptide Y receptor type 1 (Homo sapiens (Human))	BDBM50022802 (CHEMBL2046866) Show SMILES CC(C)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CCCNC(N)=N)C(=O)N2CCC[C@H]2C(=O)N1)C(O)=O Show InChI InChI=1S/C60H88N18O15S2/c1-30(2)47-56(90)74-41(24-32-15-17-34(79)18-16-32)52(86)72-40(13-8-22-67-60(64)65)57(91)78-23-9-14-44(78)55(89)75-43(29-95-94-28-36(61)49(83)69-27-45(80)70-38(50(84)76-47)12-7-21-66-59(62)63)54(88)73-42(25-33-26-68-37-11-6-5-10-35(33)37)53(87)71-39(19-20-46(81)82)51(85)77-48(31(3)4)58(92)93/h5-6,10-11,15-18,26,30-31,36,38-44,47-48,68,79H,7-9,12-14,19-25,27-29,61H2,1-4H3,(H,69,83)(H,70,80)(H,71,87)(H,72,86)(H,73,88)(H,74,90)(H,75,89)(H,76,84)(H,77,85)(H,81,82)(H,92,93)(H4,62,63,66)(H4,64,65,67)/t36-,38+,39-,40-,41+,42-,43+,44+,47-,48-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	3.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Georgia Curated by ChEMBL					Assay Description Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans				J Med Chem 48: 3949-52 (2005) Article DOI: 10.1021/jm050060l
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuropeptide Y receptor type 1 (Homo sapiens (Human))	BDBM50022803 (CHEMBL5288617) Show SMILES CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](C(C)C)C(O)=O Show InChI InChI=1S/C90H141N27O24S4/c1-43(2)67-83(136)110-60(37-48-23-25-50(119)26-24-48)78(131)108-59(21-15-33-100-90(96)97)86(139)117-34-16-22-64(117)82(135)111-62(81(134)109-61(38-49-40-101-53-18-12-11-17-51(49)53)79(132)106-56(27-28-65(120)121)76(129)115-69(45(5)6)87(140)141)41-144-145-42-63(80(133)105-55(75(128)113-67)20-14-32-99-89(94)95)112-84(137)68(44(3)4)114-77(130)58(30-36-143-10)103-71(124)46(7)102-73(126)54(19-13-31-98-88(92)93)104-74(127)57(29-35-142-9)107-85(138)70(47(8)118)116-72(125)52(91)39-66(122)123/h11-12,17-18,23-26,40,43-47,52,54-64,67-70,101,118-119H,13-16,19-22,27-39,41-42,91H2,1-10H3,(H,102,126)(H,103,124)(H,104,127)(H,105,133)(H,106,132)(H,107,138)(H,108,131)(H,109,134)(H,110,136)(H,111,135)(H,112,137)(H,113,128)(H,114,130)(H,115,129)(H,116,125)(H,120,121)(H,122,123)(H,140,141)(H4,92,93,98)(H4,94,95,99)(H4,96,97,100)/t46-,47+,52-,54-,55-,56+,57-,58-,59+,60-,61+,62-,63-,64-,67+,68-,69+,70-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Georgia Curated by ChEMBL					Assay Description Inhibitory activity against cell free dihydrofolate redutase (DHFR) from Escherichia coli				J Med Chem 48: 3949-52 (2005) Article DOI: 10.1021/jm050060l
					More data for this Ligand-Target Pair
P2Y purinoceptor 1 (Homo sapiens (Human))	BDBM50429537 (CHEMBL2333770) Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C23H22F3N3O3/c1-22(2,3)17-7-4-5-9-19(17)31-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)32-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Georgia Curated by ChEMBL					Assay Description Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans				J Med Chem 48: 3949-52 (2005) Article DOI: 10.1021/jm050060l
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM129261 (US8815951, 297) Show SMILES CCCCCCCCCCCCNC(=O)NC1CCCCC1 Show InChI InChI=1S/C19H38N2O/c1-2-3-4-5-6-7-8-9-10-14-17-20-19(22)21-18-15-12-11-13-16-18/h18H,2-17H2,1H3,(H2,20,21,22)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Georgia Curated by ChEMBL					Assay Description Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans				J Med Chem 48: 3949-52 (2005) Article DOI: 10.1021/jm050060l
					More data for this Ligand-Target Pair
Neuropeptide Y receptor type 1 (Homo sapiens (Human))	BDBM50120392 (CHEMBL5282574) Show SMILES CCCNCc1ccc(cc1)-c1[nH]c2cccc3c2c1c(=O)[nH][nH]c3=O Show InChI InChI=1S/C20H20N4O2/c1-2-10-21-11-12-6-8-13(9-7-12)18-17-16-14(4-3-5-15(16)22-18)19(25)23-24-20(17)26/h3-9,21-22H,2,10-11H2,1H3,(H,23,25)(H,24,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Georgia Curated by ChEMBL					Assay Description Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans				J Med Chem 48: 3949-52 (2005) Article DOI: 10.1021/jm050060l
					More data for this Ligand-Target Pair
Neuropeptide Y receptor type 1 (Homo sapiens (Human))	BDBM50056299 (CHEMBL5288434) Show SMILES CCCn1nc(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)C(C)(C)C Show InChI InChI=1S/C25H28N6O2/c1-5-14-31-20(21(24(32)33)22(28-31)25(2,3)4)15-16-10-12-17(13-11-16)18-8-6-7-9-19(18)23-26-29-30-27-23/h6-13H,5,14-15H2,1-4H3,(H,32,33)(H,26,27,29,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	99	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Georgia Curated by ChEMBL					Assay Description Inhibitory activity against cell free dihydrofolate redutase (DHFR) from Escherichia coli				J Med Chem 48: 3949-52 (2005) Article DOI: 10.1021/jm050060l
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50187004 (3-(3,4-dioxo-2-(phenylamino)cyclobut-1-enylamino)-...) Show SMILES CN(C)C(=O)c1cccc(Nc2c(Nc3ccccc3)c(=O)c2=O)c1O Show InChI InChI=1S/C19H17N3O4/c1-22(2)19(26)12-9-6-10-13(16(12)23)21-15-14(17(24)18(15)25)20-11-7-4-3-5-8-11/h3-10,20-21,23H,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
The University of Georgia Curated by ChEMBL					Assay Description Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans				J Med Chem 48: 3949-52 (2005) Article DOI: 10.1021/jm050060l
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50200880 ((R)-2-hydroxy-N,N-dimethyl-3-(2-(1-(5-methylfuran-...) Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1 |r| Show InChI InChI=1S/C21H23N3O5/c1-5-13(15-10-9-11(2)29-15)22-16-17(20(27)19(16)26)23-14-8-6-7-12(18(14)25)21(28)24(3)4/h6-10,13,22-23,25H,5H2,1-4H3/t13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
The University of Georgia Curated by ChEMBL					Assay Description Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans				J Med Chem 48: 3949-52 (2005) Article DOI: 10.1021/jm050060l
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 1 (Homo sapiens (Human))	BDBM50200880 ((R)-2-hydroxy-N,N-dimethyl-3-(2-(1-(5-methylfuran-...) Show SMILES CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1 |r| Show InChI InChI=1S/C21H23N3O5/c1-5-13(15-10-9-11(2)29-15)22-16-17(20(27)19(16)26)23-14-8-6-7-12(18(14)25)21(28)24(3)4/h6-10,13,22-23,25H,5H2,1-4H3/t13-/m1/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
The University of Georgia Curated by ChEMBL					Assay Description Inhibitory activity against cell free dihydrofolate redutase (DHFR) from Escherichia coli				J Med Chem 48: 3949-52 (2005) Article DOI: 10.1021/jm050060l
					More data for this Ligand-Target Pair