Compile Data Set for Download or QSAR

Found 41 hits Enz. Inhib. hit(s) with all data for entry = 50018646   

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
P-selectin (Homo sapiens)	BDBM50610683 (CHEMBL5269430) Show SMILES CCCCCCCCCCCCCCCCNC(=O)\C=C\c1ccc(cc1)-c1[nH]c(nc1-c1ccc(\C=C\C(O)=O)cc1)-c1ccc(cc1)C1=NNC(C1)C=O |t:53| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50466360 (CHEMBL4289617) Show SMILES NS(=O)(=O)c1ccc(CCCC2Nc3ccc(cc3NC2=O)C(=O)N2CCN(CC2)c2ccncc2)cc1 Show InChI InChI=1S/C27H30N6O4S/c28-38(36,37)22-7-4-19(5-8-22)2-1-3-24-26(34)31-25-18-20(6-9-23(25)30-24)27(35)33-16-14-32(15-17-33)21-10-12-29-13-11-21/h4-13,18,24,30H,1-3,14-17H2,(H,31,34)(H2,28,36,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50536324 (CHEMBL4072223) Show SMILES CCC(=O)Nc1nc(C)c(s1)-c1csc(Nc2ccc(cc2)N(C)C)n1 Show InChI InChI=1S/C18H21N5OS2/c1-5-15(24)22-18-19-11(2)16(26-18)14-10-25-17(21-14)20-12-6-8-13(9-7-12)23(3)4/h6-10H,5H2,1-4H3,(H,20,21)(H,19,22,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem		n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50517251 (CHEMBL1503347) Show SMILES COc1ccccc1N1CCN(CC1)C(=O)c1ccc2NC(CSCc3ccccc3C)C(=O)Nc2c1 Show InChI InChI=1S/C29H32N4O3S/c1-20-7-3-4-8-22(20)18-37-19-25-28(34)31-24-17-21(11-12-23(24)30-25)29(35)33-15-13-32(14-16-33)26-9-5-6-10-27(26)36-2/h3-12,17,25,30H,13-16,18-19H2,1-2H3,(H,31,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50610689 (CHEMBL5275742) Show SMILES NOC(=O)c1ccc(CCCC2Nc3ccc(cc3NC2=O)C(=O)N2CCN(CC2)c2ncccn2)cc1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50610688 (CHEMBL5270980) Show SMILES COc1ccccc1N1CCN(CC1)C(=O)c1ccc2NC(CCCc3ccccc3C)C(=O)Nc2c1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	4.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50610685 (CHEMBL5276990) Show SMILES CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc2[nH]cc(C(=O)N3CCN(CC3)c3ccccc3)c(=O)c2c1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	6.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50608282 (CHEMBL5268319) Show SMILES CC(C)OC(=O)c1ccc(cc1)-c1ccc(\C=C2/C(=O)N(N=C2C(F)(F)F)c2ccc(cc2)S(N)(=O)=O)o1 |c:22| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	6.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50610684 (CHEMBL5288093) Show SMILES Fc1cccc(Cl)c1CSCC1Nc2ccc(cc2NC1=O)C(=O)N1CCN(CC1)c1ccccc1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	7.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50610687 (CHEMBL5268209) Show SMILES CN1CCN(CC1)c1ccc(\C=C2/Sc3ccccc3C2=O)cc1[N+]([O-])=O Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
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P-selectin (Homo sapiens)	BDBM50100506 (3-(4-{5-[4-(2-Hexadecylcarbamoyl-vinyl)-phenyl]-1H...) Show SMILES CCCCCCCCCCCCCCCCNC(=O)C=Cc1ccc(cc1)-c1[nH]cnc1-c1ccc(C=CC(O)=O)cc1 |w:19.18,37.39| Show InChI InChI=1S/C37H49N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28-38-34(41)26-20-30-16-22-32(23-17-30)36-37(40-29-39-36)33-24-18-31(19-25-33)21-27-35(42)43/h16-27,29H,2-15,28H2,1H3,(H,38,41)(H,39,40)(H,42,43)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50610686 (CHEMBL5287689) Show SMILES COC(=O)c1ccc(cc1)-c1ccc(\C=C2/C(=O)N(N=C2C(F)(F)F)c2ccc(cc2)S(N)(=O)=O)o1 |c:20| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	3.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
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Galectin-1 (Homo sapiens (Human))	BDBM50610706 (CHEMBL5277715) Show SMILES CCOC(=O)C1CCN(Cc2cc(=O)oc3cc(OCc4ccc(cc4)[N+]([O-])=O)ccc23)CC1 Show InChI	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member K (Homo sapiens (Human))	BDBM50610694 (CHEMBL5289548) Show SMILES CCOC(=O)c1cc(n[nH]1)C(F)(F)F Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	5.80E+5	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member K (Homo sapiens (Human))	BDBM85507 (CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...) Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents		n/a	n/a	5.90E+5	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50610694 (CHEMBL5289548) Show SMILES CCOC(=O)c1cc(n[nH]1)C(F)(F)F Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	6.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM85507 (CAS_4394-00-7 | NSC_4488 | Niflumic acid | Niflumi...) Show SMILES OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents		n/a	n/a	6.10E+5	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50610690 (CHEMBL5290361) Show SMILES Cc1n[nH]c(C)c1Cc1ccc(O)cc1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	6.60E+5	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member K (Homo sapiens (Human))	BDBM50610690 (CHEMBL5290361) Show SMILES Cc1n[nH]c(C)c1Cc1ccc(O)cc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	1.03E+6	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member K (Homo sapiens (Human))	BDBM50610691 (CHEMBL5269455) Show SMILES CCOC(=O)c1sc(=O)[nH]c1C(F)(F)F Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	1.06E+6	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member K (Homo sapiens (Human))	BDBM50610692 (CHEMBL5266266) Show SMILES CCN1CCN(CC(C)c2ccc(F)cc2)CC1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	1.15E+6	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50610691 (CHEMBL5269455) Show SMILES CCOC(=O)c1sc(=O)[nH]c1C(F)(F)F Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	1.16E+6	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member K (Homo sapiens (Human))	BDBM50610693 (CHEMBL5272727) Show SMILES CCOC(=O)C1CCNC(=O)C1O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	1.19E+6	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50610692 (CHEMBL5266266) Show SMILES CCN1CCN(CC(C)c2ccc(F)cc2)CC1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	1.20E+6	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50610693 (CHEMBL5272727) Show SMILES CCOC(=O)C1CCNC(=O)C1O Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	1.23E+6	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50467729 (CHEMBL4293485) Show SMILES Clc1ccc(s1)-c1nnn[nH]1 Show InChI InChI=1S/C5H3ClN4S/c6-4-2-1-3(11-4)5-7-9-10-8-5/h1-2H,(H,7,8,9,10)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem		n/a	n/a	1.49E+6	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50610695 (CHEMBL1893959) Show SMILES OC(=O)c1nsc(Cl)c1Cl Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	1.70E+6	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50610696 (CHEMBL5281064) Show SMILES OC(=O)c1sc2cc(F)ccc2c1Cl Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem		n/a	n/a	1.96E+6	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50610697 (CHEMBL5289811) Show SMILES OC(=O)c1ccc2cc(F)ccc2c1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem		n/a	n/a	2.13E+6	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50478790 (CHEMBL458768) Show SMILES COC(=O)c1ccc(NC(C)=O)cc1O Show InChI InChI=1S/C10H11NO4/c1-6(12)11-7-3-4-8(9(13)5-7)10(14)15-2/h3-5,13H,1-2H3,(H,11,12)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem		n/a	n/a	2.17E+6	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50610698 (CHEMBL5275794) Show SMILES OC(=O)Cc1csc(SCc2ccc(F)cc2)n1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	2.29E+6	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM492404 (5-propyl[1,2,4]triazolo[1,5- alpyrimidin-7(4H)-one...) Show SMILES CCCc1cc(=O)n2ncnc2[nH]1 Show InChI InChI=1S/C8H10N4O/c1-2-3-6-4-7(13)12-8(11-6)9-5-10-12/h4-5H,2-3H2,1H3,(H,9,10,11)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem		n/a	n/a	2.36E+6	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50517252 (CHEMBL4457121) Show SMILES OC(=O)c1cc(ccn1)C(F)(F)F Show InChI InChI=1S/C7H4F3NO2/c8-7(9,10)4-1-2-11-5(3-4)6(12)13/h1-3H,(H,12,13)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem		n/a	n/a	3.39E+6	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50610699 (CHEMBL5267893) Show SMILES OCCCc1c[nH]nc1C(F)(F)F Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	3.58E+6	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50610700 (CHEMBL5276939) Show SMILES OC(=O)c1cc2cc(ccc2s1)C(F)(F)F Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	4.05E+6	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50610701 (CHEMBL1413378) Show SMILES CC1(C)CC(=O)c2ccc(O)cc2O1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem		n/a	n/a	4.66E+6	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50466361 (CHEBI:63153 | CHEMBL509437) Show SMILES CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem		n/a	n/a	6.90E+6	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50610702 (CHEMBL5273586) Show SMILES CCNC(=O)N1CCN(CC1)c1ccccc1O Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	7.05E+6	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50610703 (CHEMBL5268622) Show SMILES Nc1ccc(Oc2ccccc2C(O)=O)cc1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	8.20E+6	n/a	n/a	n/a	n/a	n/a	n/a
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C-type lectin domain family 4 member M (Homo sapiens)	BDBM50610704 (CHEMBL5290718) Show SMILES N=c1c(cnc2sccn12)C(=O)NCCc1cn2CCSc2n1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	n/a	4.00E+5	n/a	n/a	n/a	n/a	n/a
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					More data for this Ligand-Target Pair
C-type lectin domain family 4 member M (Homo sapiens)	BDBM50610705 (CHEMBL5275617) Show SMILES Oc1nc2sccn2c(=O)c1C(=O)NCCc1c[nH]c2ccccc12 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	n/a	1.80E+5	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair