Compile Data Set for Download or QSAR

Found 12949 hits with Last Name = 'smith' and Initial = 'l'   

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
Bcl-2-like protein 1 (Homo sapiens (Human))	BDBM209097 (US9266877, 43) Show SMILES Cc1c(cnn1CC1CCCCC1)-c1ccc(nc1C(O)=O)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1 Show InChI InChI=1S/C34H34N6O3S/c1-21-26(18-35-40(21)19-22-8-3-2-4-9-22)24-14-15-30(37-31(24)33(42)43)39-17-16-23-10-7-11-25(27(23)20-39)32(41)38-34-36-28-12-5-6-13-29(28)44-34/h5-7,10-15,18,22H,2-4,8-9,16-17,19-20H2,1H3,(H,42,43)(H,36,38,41)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.00800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide probe binding to BCL-xl (unknown origin) incubated for 1 hr by TR-FRET assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00568 BindingDB Entry DOI: 10.7270/Q2542S8D
					More data for this Ligand-Target Pair
Bcl-2-like protein 1 (Homo sapiens (Human))	BDBM50030752 (CHEMBL3342333) Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1F Show InChI InChI=1S/C35H32FN5O4S2/c1-40(2)17-6-9-23-14-15-24(20-27(23)36)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-22-8-5-10-25(26(22)21-41)32(42)39-34-37-28-11-3-4-12-29(28)46-34/h3-5,8,10-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie, Inc. Curated by ChEMBL					Assay Description Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay				ACS Med Chem Lett 5: 1088-93 (2014) Article DOI: 10.1021/ml5001867 BindingDB Entry DOI: 10.7270/Q2VX0J43
					More data for this Ligand-Target Pair
Bcl-2-like protein 1 (Homo sapiens (Human))	BDBM50030758 (CHEMBL3342195) Show SMILES CN(C)CCCNc1ncnc2n(ncc12)-c1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1 Show InChI InChI=1S/C40H40N10O4S2/c1-48(2)19-7-18-41-35-29-22-44-50(36(29)43-24-42-35)26-13-15-27(16-14-26)54-21-6-12-33-34(38(52)53)46-40(56-33)49-20-17-25-8-5-9-28(30(25)23-49)37(51)47-39-45-31-10-3-4-11-32(31)55-39/h3-5,8-11,13-16,22,24H,6-7,12,17-21,23H2,1-2H3,(H,52,53)(H,41,42,43)(H,45,47,51)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie, Inc. Curated by ChEMBL					Assay Description Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay				ACS Med Chem Lett 5: 1088-93 (2014) Article DOI: 10.1021/ml5001867 BindingDB Entry DOI: 10.7270/Q2VX0J43
					More data for this Ligand-Target Pair
Bcl-2-like protein 1 (Homo sapiens (Human))	BDBM50030757 (CHEMBL3342196) Show SMILES CN1CCN(CCCNc2ncnc3n(ncc23)-c2ccc(OCCCc3sc(nc3C(O)=O)N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)cc2)CC1 Show InChI InChI=1S/C43H45N11O4S2/c1-51-20-22-52(23-21-51)18-6-17-44-38-32-25-47-54(39(32)46-27-45-38)29-12-14-30(15-13-29)58-24-5-11-36-37(41(56)57)49-43(60-36)53-19-16-28-7-4-8-31(33(28)26-53)40(55)50-42-48-34-9-2-3-10-35(34)59-42/h2-4,7-10,12-15,25,27H,5-6,11,16-24,26H2,1H3,(H,56,57)(H,44,45,46)(H,48,50,55)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie, Inc. Curated by ChEMBL					Assay Description Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay				ACS Med Chem Lett 5: 1088-93 (2014) Article DOI: 10.1021/ml5001867 BindingDB Entry DOI: 10.7270/Q2VX0J43
					More data for this Ligand-Target Pair
Bcl-2-like protein 1 (Homo sapiens (Human))	BDBM50030759 (CHEMBL3342194) Show SMILES OC(=O)c1nc(sc1CCCOc1ccc(cc1)-n1cccn1)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1 Show InChI InChI=1S/C33H28N6O4S2/c40-30(37-32-35-26-8-1-2-9-27(26)44-32)24-7-3-6-21-15-18-38(20-25(21)24)33-36-29(31(41)42)28(45-33)10-4-19-43-23-13-11-22(12-14-23)39-17-5-16-34-39/h1-3,5-9,11-14,16-17H,4,10,15,18-20H2,(H,41,42)(H,35,37,40)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie, Inc. Curated by ChEMBL					Assay Description Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay				ACS Med Chem Lett 5: 1088-93 (2014) Article DOI: 10.1021/ml5001867 BindingDB Entry DOI: 10.7270/Q2VX0J43
					More data for this Ligand-Target Pair
Bcl-2-like protein 1 (Homo sapiens (Human))	BDBM50561528 (CHEMBL4762875) Show SMILES COC12CC3CC(CC(Cn4ncc(c4C)-c4ccc(nc4C(O)=O)N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)(C3)C1)C2 |TLB:1:2:5.4.47:7,5:6:4.3.47:48,THB:5:4:6.49.7:48,3:4:7:49.2.48,3:2:5.4.47:7| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide probe binding to BCL-xl (unknown origin) incubated for 1 hr by TR-FRET assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00568 BindingDB Entry DOI: 10.7270/Q2542S8D
					More data for this Ligand-Target Pair
Bcl-2-like protein 1 (Homo sapiens (Human))	BDBM50030754 (CHEMBL3342332) Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)c(F)c1 Show InChI InChI=1S/C35H32FN5O4S2/c1-40(2)17-6-8-22-14-15-28(26(36)20-22)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-23-9-5-10-24(25(23)21-41)32(42)39-34-37-27-11-3-4-12-29(27)46-34/h3-5,9-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie, Inc. Curated by ChEMBL					Assay Description Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay				ACS Med Chem Lett 5: 1088-93 (2014) Article DOI: 10.1021/ml5001867 BindingDB Entry DOI: 10.7270/Q2VX0J43
					More data for this Ligand-Target Pair
Bcl-2-like protein 1 (Homo sapiens (Human))	BDBM50162797 (CHEMBL3793424) Show SMILES Cc1c(cnn1CC12CC3CC(CC(C3)C1)C2)-c1ccc(nc1C(O)=O)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1 |TLB:14:9:16:12.13.15,14:13:16:10.9.8,THB:12:11:8:14.13.15,12:13:10.11.16:8| Show InChI InChI=1S/C38H38N6O3S/c1-22-29(19-39-44(22)21-38-16-23-13-24(17-38)15-25(14-23)18-38)27-9-10-33(41-34(27)36(46)47)43-12-11-26-5-4-6-28(30(26)20-43)35(45)42-37-40-31-7-2-3-8-32(31)48-37/h2-10,19,23-25H,11-18,20-21H2,1H3,(H,46,47)(H,40,42,45)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide probe binding to BCL-xl (unknown origin) incubated for 1 hr by TR-FRET assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00568 BindingDB Entry DOI: 10.7270/Q2542S8D
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS (Homo sapiens (Human))	BDBM50448785 (CHEMBL3128069) Show SMILES C[C@@H](Oc1cc(cnc1N)-c1sc(nc1C)[C@](C)(O)CO)c1cc(F)ccc1-n1nccn1 |r| Show InChI InChI=1S/C22H23FN6O3S/c1-12-19(33-21(28-12)22(3,31)11-30)14-8-18(20(24)25-10-14)32-13(2)16-9-15(23)4-5-17(16)29-26-6-7-27-29/h4-10,13,30-31H,11H2,1-3H3,(H2,24,25)/t13-,22-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of ROS1 (unknown origin) by Pfizer mobility shift assay				J Med Chem 57: 1170-87 (2014) Article DOI: 10.1021/jm401805h BindingDB Entry DOI: 10.7270/Q29C6ZX5
					More data for this Ligand-Target Pair
Bcl-2-like protein 1 (Homo sapiens (Human))	BDBM50030756 (CHEMBL3342197) Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1 Show InChI InChI=1S/C35H33N5O4S2/c1-39(2)19-6-8-23-14-16-25(17-15-23)44-21-7-13-30-31(33(42)43)37-35(46-30)40-20-18-24-9-5-10-26(27(24)22-40)32(41)38-34-36-28-11-3-4-12-29(28)45-34/h3-5,9-12,14-17H,7,13,18-22H2,1-2H3,(H,42,43)(H,36,38,41)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie, Inc. Curated by ChEMBL					Assay Description Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay				ACS Med Chem Lett 5: 1088-93 (2014) Article DOI: 10.1021/ml5001867 BindingDB Entry DOI: 10.7270/Q2VX0J43
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS (Homo sapiens (Human))	BDBM50018830 (CHEMBL3286830 | US10543199, Compound PF-06463922 |...) Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N |r| Show InChI InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	<0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of ROS1 (unknown origin) by off-chip mobility shift assay				J Med Chem 57: 4720-44 (2014) Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50018836 (CHEMBL3286826) Show SMILES COc1nn(C)c2CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3nc(cnc3N)-c12 |r| Show InChI InChI=1S/C20H21FN6O3/c1-10-13-7-11(21)5-6-12(13)20(28)26(2)9-15-16(18(29-4)25-27(15)3)14-8-23-17(22)19(24-14)30-10/h5-8,10H,9H2,1-4H3,(H2,22,23)/t10-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	<0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-...				J Med Chem 57: 4720-44 (2014) Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68
					More data for this Ligand-Target Pair
Bcl-2-like protein 1 (Homo sapiens (Human))	BDBM209074 (US9266877, 20) Show SMILES Cc1c(cnn1Cc1ccccc1)-c1ccc(nc1C(O)=O)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1 Show InChI InChI=1S/C34H28N6O3S/c1-21-26(18-35-40(21)19-22-8-3-2-4-9-22)24-14-15-30(37-31(24)33(42)43)39-17-16-23-10-7-11-25(27(23)20-39)32(41)38-34-36-28-12-5-6-13-29(28)44-34/h2-15,18H,16-17,19-20H2,1H3,(H,42,43)(H,36,38,41)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide probe binding to BCL-xl (unknown origin) incubated for 1 hr by TR-FRET assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00568 BindingDB Entry DOI: 10.7270/Q2542S8D
					More data for this Ligand-Target Pair
Bcl-2-like protein 1 (Homo sapiens (Human))	BDBM50030751 (CHEMBL3342334) Show SMILES CN(C)CC#Cc1cc(F)c(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1F Show InChI InChI=1S/C35H31F2N5O4S2/c1-41(2)15-6-9-22-18-26(37)28(19-25(22)36)46-17-7-13-30-31(33(44)45)39-35(48-30)42-16-14-21-8-5-10-23(24(21)20-42)32(43)40-34-38-27-11-3-4-12-29(27)47-34/h3-5,8,10-12,18-19H,7,13-17,20H2,1-2H3,(H,44,45)(H,38,40,43)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie, Inc. Curated by ChEMBL					Assay Description Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay				ACS Med Chem Lett 5: 1088-93 (2014) Article DOI: 10.1021/ml5001867 BindingDB Entry DOI: 10.7270/Q2VX0J43
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM241371 (US9409908, 3 | US9951071, Example 3) Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)c(Cl)ccc3C#N)c3cc-2ccn3)c1 |r,c:22| Show InChI InChI=1S/C32H29ClFN5O4/c1-18-4-3-5-27(39-13-11-20(15-28(39)40)29-21(17-35)6-9-24(33)30(29)34)26-14-19(10-12-36-26)23-8-7-22(37-32(42)43-2)16-25(23)38-31(18)41/h6-10,12,14-16,18,27H,3-5,11,13H2,1-2H3,(H,37,42)(H,38,41)/t18-,27+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Srl					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				J Med Chem 51: 487-501 (2008) BindingDB Entry DOI: 10.7270/Q2R78HKQ
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM241371 (US9409908, 3 | US9951071, Example 3) Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)c(Cl)ccc3C#N)c3cc-2ccn3)c1 |r,c:22| Show InChI InChI=1S/C32H29ClFN5O4/c1-18-4-3-5-27(39-13-11-20(15-28(39)40)29-21(17-35)6-9-24(33)30(29)34)26-14-19(10-12-36-26)23-8-7-22(37-32(42)43-2)16-25(23)38-31(18)41/h6-10,12,14-16,18,27H,3-5,11,13H2,1-2H3,(H,37,42)(H,38,41)/t18-,27+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				US Patent US9409908 (2016) BindingDB Entry DOI: 10.7270/Q27943K8
					More data for this Ligand-Target Pair
Bcl-2-like protein 1 (Homo sapiens (Human))	BDBM50030757 (CHEMBL3342196) Show SMILES CN1CCN(CCCNc2ncnc3n(ncc23)-c2ccc(OCCCc3sc(nc3C(O)=O)N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)cc2)CC1 Show InChI InChI=1S/C43H45N11O4S2/c1-51-20-22-52(23-21-51)18-6-17-44-38-32-25-47-54(39(32)46-27-45-38)29-12-14-30(15-13-29)58-24-5-11-36-37(41(56)57)49-43(60-36)53-19-16-28-7-4-8-31(33(28)26-53)40(55)50-42-48-34-9-2-3-10-35(34)59-42/h2-4,7-10,12-15,25,27H,5-6,11,16-24,26H2,1H3,(H,56,57)(H,44,45,46)(H,48,50,55)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie, Inc. Curated by ChEMBL					Assay Description Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay				ACS Med Chem Lett 5: 1088-93 (2014) Article DOI: 10.1021/ml5001867 BindingDB Entry DOI: 10.7270/Q2VX0J43
					More data for this Ligand-Target Pair
Bcl-2-like protein 1 (Homo sapiens (Human))	BDBM50030755 (CHEMBL3342198) Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)c(Cl)c1 Show InChI InChI=1S/C35H32ClN5O4S2/c1-40(2)17-6-8-22-14-15-28(26(36)20-22)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-23-9-5-10-24(25(23)21-41)32(42)39-34-37-27-11-3-4-12-29(27)46-34/h3-5,9-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie, Inc. Curated by ChEMBL					Assay Description Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay				ACS Med Chem Lett 5: 1088-93 (2014) Article DOI: 10.1021/ml5001867 BindingDB Entry DOI: 10.7270/Q2VX0J43
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM241399 (US9409908, 31 | US9951071, Example 31) Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)c(Cl)ccc3OC(F)F)c3ccnc-2c3)c1 |r,c:22| Show InChI InChI=1S/C32H30ClF3N4O5/c1-17-4-3-5-25(40-13-11-19(15-27(40)41)28-26(45-31(35)36)9-8-22(33)29(28)34)18-10-12-37-23(14-18)21-7-6-20(38-32(43)44-2)16-24(21)39-30(17)42/h6-10,12,14-17,25,31H,3-5,11,13H2,1-2H3,(H,38,43)(H,39,42)/t17-,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Srl					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				J Med Chem 51: 487-501 (2008) BindingDB Entry DOI: 10.7270/Q2R78HKQ
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM241399 (US9409908, 31 | US9951071, Example 31) Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)c(Cl)ccc3OC(F)F)c3ccnc-2c3)c1 |r,c:22| Show InChI InChI=1S/C32H30ClF3N4O5/c1-17-4-3-5-25(40-13-11-19(15-27(40)41)28-26(45-31(35)36)9-8-22(33)29(28)34)18-10-12-37-23(14-18)21-7-6-20(38-32(43)44-2)16-24(21)39-30(17)42/h6-10,12,14-17,25,31H,3-5,11,13H2,1-2H3,(H,38,43)(H,39,42)/t17-,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				US Patent US9409908 (2016) BindingDB Entry DOI: 10.7270/Q27943K8
					More data for this Ligand-Target Pair
Bcl-2-like protein 1 (Homo sapiens (Human))	BDBM50030761 (CHEMBL3342192) Show SMILES OC(=O)c1nc(sc1CCCOc1ccc(cc1)-n1ncc2cncnc12)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1 Show InChI InChI=1S/C35H28N8O4S2/c44-32(41-34-39-27-7-1-2-8-28(27)48-34)25-6-3-5-21-14-15-42(19-26(21)25)35-40-30(33(45)46)29(49-35)9-4-16-47-24-12-10-23(11-13-24)43-31-22(18-38-43)17-36-20-37-31/h1-3,5-8,10-13,17-18,20H,4,9,14-16,19H2,(H,45,46)(H,39,41,44)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	0.0420	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie, Inc. Curated by ChEMBL					Assay Description Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay				ACS Med Chem Lett 5: 1088-93 (2014) Article DOI: 10.1021/ml5001867 BindingDB Entry DOI: 10.7270/Q2VX0J43
					More data for this Ligand-Target Pair
Bcl-2-like protein 1 (Homo sapiens (Human))	BDBM209066 (US9266877, 12) Show SMILES Cc1nn(Cc2ccccc2)c(C)c1-c1ccc(nc1C(O)=O)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1 |(4.85,3.64,;3.82,4.79,;4.14,6.29,;2.8,7.06,;2.64,8.59,;3.89,9.5,;3.73,11.03,;4.97,11.94,;6.38,11.31,;6.54,9.78,;5.3,8.87,;1.66,6.03,;.33,6.8,;2.29,4.62,;1.52,3.29,;2.29,1.96,;1.52,.62,;-.02,.62,;-.79,1.96,;-.02,3.29,;-.79,4.62,;-.02,5.96,;-2.33,4.62,;-.79,-.71,;-2.33,-.71,;-3.1,-2.04,;-2.33,-3.38,;-3.1,-4.71,;-2.33,-6.05,;-.79,-6.05,;-.02,-4.71,;1.52,-4.71,;2.29,-3.38,;2.29,-6.05,;3.83,-6.05,;4.73,-4.8,;6.2,-5.28,;7.53,-4.51,;8.86,-5.28,;8.86,-6.82,;7.53,-7.59,;6.2,-6.82,;4.73,-7.29,;-.79,-3.38,;-.02,-2.04,)| Show InChI InChI=1S/C35H30N6O3S/c1-21-31(22(2)41(39-21)19-23-9-4-3-5-10-23)26-15-16-30(37-32(26)34(43)44)40-18-17-24-11-8-12-25(27(24)20-40)33(42)38-35-36-28-13-6-7-14-29(28)45-35/h3-16H,17-20H2,1-2H3,(H,43,44)(H,36,38,42)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0440	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide probe binding to BCL-xl (unknown origin) incubated for 1 hr by TR-FRET assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.9b00568 BindingDB Entry DOI: 10.7270/Q2542S8D
					More data for this Ligand-Target Pair
Bcl-2-like protein 1 (Homo sapiens (Human))	BDBM50030758 (CHEMBL3342195) Show SMILES CN(C)CCCNc1ncnc2n(ncc12)-c1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1 Show InChI InChI=1S/C40H40N10O4S2/c1-48(2)19-7-18-41-35-29-22-44-50(36(29)43-24-42-35)26-13-15-27(16-14-26)54-21-6-12-33-34(38(52)53)46-40(56-33)49-20-17-25-8-5-9-28(30(25)23-49)37(51)47-39-45-31-10-3-4-11-32(31)55-39/h3-5,8-11,13-16,22,24H,6-7,12,17-21,23H2,1-2H3,(H,52,53)(H,41,42,43)(H,45,47,51)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie, Inc. Curated by ChEMBL					Assay Description Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay				ACS Med Chem Lett 5: 1088-93 (2014) Article DOI: 10.1021/ml5001867 BindingDB Entry DOI: 10.7270/Q2VX0J43
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM241503 (US9409908, 135 | US9951071, Example 135) Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3Cl)[C@H](CCC[C@@H](C)C(=O)Nc2c1)N1CCC(=CC1=O)c1c(F)ccc(Cl)c1F |r,c:32| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				US Patent US9409908 (2016) BindingDB Entry DOI: 10.7270/Q27943K8
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM241567 (US9409908, 199 | US9951071, Example 199) Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)ccc(Cl)c2F)c2cc(ccn2)-c2cc3c(O)cc(=O)[nH]c3cc2NC1=O |r,c:9| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<0.0500	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				US Patent US9409908 (2016) BindingDB Entry DOI: 10.7270/Q27943K8
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM241566 (US9409908, 198 | US9951071, Example 198) Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)ccc(Cl)c2F)c2cc(ccn2)-c2cc(C(O)=O)c(N)cc2NC1=O |r,c:9| Show InChI InChI=1S/C30H27ClF2N4O4/c1-15-3-2-4-25(37-10-8-17(12-26(37)38)27-21(32)6-5-20(31)28(27)33)24-11-16(7-9-35-24)18-13-19(30(40)41)22(34)14-23(18)36-29(15)39/h5-7,9,11-15,25H,2-4,8,10,34H2,1H3,(H,36,39)(H,40,41)/t15-,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<0.0500	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				US Patent US9409908 (2016) BindingDB Entry DOI: 10.7270/Q27943K8
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM241552 (US9409908, 184 | US9951071, Example 184) Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)c(Cl)ccc2-n2cnnn2)c2cc(ccn2)-c2cc(F)ccc2NC1=O |r,c:9| Show InChI InChI=1S/C30H26ClF2N7O2/c1-17-3-2-4-25(24-13-18(9-11-34-24)21-15-20(32)5-7-23(21)36-30(17)42)39-12-10-19(14-27(39)41)28-26(40-16-35-37-38-40)8-6-22(31)29(28)33/h5-9,11,13-17,25H,2-4,10,12H2,1H3,(H,36,42)/t17-,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<0.0500	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				US Patent US9409908 (2016) BindingDB Entry DOI: 10.7270/Q27943K8
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM241436 (US9409908, 68 | US9951071, Example 68) Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)c(Cl)ccc2-n2cnnn2)c2cc(ccn2)-c2ccccc2NC1=O |r,c:9| Show InChI InChI=1S/C30H27ClFN7O2/c1-18-5-4-8-25(24-15-19(11-13-33-24)21-6-2-3-7-23(21)35-30(18)41)38-14-12-20(16-27(38)40)28-26(39-17-34-36-37-39)10-9-22(31)29(28)32/h2-3,6-7,9-11,13,15-18,25H,4-5,8,12,14H2,1H3,(H,35,41)/t18-,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				US Patent US9409908 (2016) BindingDB Entry DOI: 10.7270/Q27943K8
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM241436 (US9409908, 68 | US9951071, Example 68) Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)c(Cl)ccc2-n2cnnn2)c2cc(ccn2)-c2ccccc2NC1=O |r,c:9| Show InChI InChI=1S/C30H27ClFN7O2/c1-18-5-4-8-25(24-15-19(11-13-33-24)21-6-2-3-7-23(21)35-30(18)41)38-14-12-20(16-27(38)40)28-26(39-17-34-36-37-39)10-9-22(31)29(28)32/h2-3,6-7,9-11,13,15-18,25H,4-5,8,12,14H2,1H3,(H,35,41)/t18-,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Srl					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				J Med Chem 51: 487-501 (2008) BindingDB Entry DOI: 10.7270/Q2R78HKQ
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM241503 (US9409908, 135 | US9951071, Example 135) Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3Cl)[C@H](CCC[C@@H](C)C(=O)Nc2c1)N1CCC(=CC1=O)c1c(F)ccc(Cl)c1F |r,c:32| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Srl					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				J Med Chem 51: 487-501 (2008) BindingDB Entry DOI: 10.7270/Q2R78HKQ
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM241567 (US9409908, 199 | US9951071, Example 199) Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)ccc(Cl)c2F)c2cc(ccn2)-c2cc3c(O)cc(=O)[nH]c3cc2NC1=O |r,c:9| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Srl					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				J Med Chem 51: 487-501 (2008) BindingDB Entry DOI: 10.7270/Q2R78HKQ
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM241566 (US9409908, 198 | US9951071, Example 198) Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)ccc(Cl)c2F)c2cc(ccn2)-c2cc(C(O)=O)c(N)cc2NC1=O |r,c:9| Show InChI InChI=1S/C30H27ClF2N4O4/c1-15-3-2-4-25(37-10-8-17(12-26(37)38)27-21(32)6-5-20(31)28(27)33)24-11-16(7-9-35-24)18-13-19(30(40)41)22(34)14-23(18)36-29(15)39/h5-7,9,11-15,25H,2-4,8,10,34H2,1H3,(H,36,39)(H,40,41)/t15-,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Srl					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				J Med Chem 51: 487-501 (2008) BindingDB Entry DOI: 10.7270/Q2R78HKQ
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM241552 (US9409908, 184 | US9951071, Example 184) Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)c(Cl)ccc2-n2cnnn2)c2cc(ccn2)-c2cc(F)ccc2NC1=O |r,c:9| Show InChI InChI=1S/C30H26ClF2N7O2/c1-17-3-2-4-25(24-13-18(9-11-34-24)21-15-20(32)5-7-23(21)36-30(17)42)39-12-10-19(14-27(39)41)28-26(40-16-35-37-38-40)8-6-22(31)29(28)33/h5-9,11,13-17,25H,2-4,10,12H2,1H3,(H,36,42)/t17-,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Srl					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				J Med Chem 51: 487-501 (2008) BindingDB Entry DOI: 10.7270/Q2R78HKQ
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM241451 (US9409908, 83 | US9951071, Example 83) Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)ccc(Cl)c2F)c2cc(ccn2)-c2cc3c(C(O)=O)c(C)[nH]c3cc2NC1=O |r,c:9| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Srl					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				J Med Chem 51: 487-501 (2008) BindingDB Entry DOI: 10.7270/Q2R78HKQ
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM241451 (US9409908, 83 | US9951071, Example 83) Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)ccc(Cl)c2F)c2cc(ccn2)-c2cc3c(C(O)=O)c(C)[nH]c3cc2NC1=O |r,c:9| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0600	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				US Patent US9409908 (2016) BindingDB Entry DOI: 10.7270/Q27943K8
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM241400 (US9409908, 32 | US9951071, Example 32) Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)c(Cl)ccc3OC(F)F)c3cc-2ccn3)c1 |r,c:22| Show InChI InChI=1S/C32H30ClF3N4O5/c1-17-4-3-5-25(40-13-11-19(15-27(40)41)28-26(45-31(35)36)9-8-22(33)29(28)34)24-14-18(10-12-37-24)21-7-6-20(38-32(43)44-2)16-23(21)39-30(17)42/h6-10,12,14-17,25,31H,3-5,11,13H2,1-2H3,(H,38,43)(H,39,42)/t17-,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Srl					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				J Med Chem 51: 487-501 (2008) BindingDB Entry DOI: 10.7270/Q2R78HKQ
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM241400 (US9409908, 32 | US9951071, Example 32) Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)c(Cl)ccc3OC(F)F)c3cc-2ccn3)c1 |r,c:22| Show InChI InChI=1S/C32H30ClF3N4O5/c1-17-4-3-5-25(40-13-11-19(15-27(40)41)28-26(45-31(35)36)9-8-22(33)29(28)34)24-14-18(10-12-37-24)21-7-6-20(38-32(43)44-2)16-23(21)39-30(17)42/h6-10,12,14-17,25,31H,3-5,11,13H2,1-2H3,(H,38,43)(H,39,42)/t17-,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0600	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				US Patent US9409908 (2016) BindingDB Entry DOI: 10.7270/Q27943K8
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50018830 (CHEMBL3286830 | US10543199, Compound PF-06463922 |...) Show SMILES C[C@H]1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N |r| Show InChI InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	<0.0700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH...				J Med Chem 57: 4720-44 (2014) Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM241583 (US9409908, 215 | US9951071, Example 215) Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)c(Cl)ccc2-n2cnnn2)c2cc(ccn2)-c2cc(F)c(F)cc2NC1=O |r,c:9| Show InChI InChI=1S/C30H25ClF3N7O2/c1-16-3-2-4-25(24-11-17(7-9-35-24)19-13-21(32)22(33)14-23(19)37-30(16)43)40-10-8-18(12-27(40)42)28-26(41-15-36-38-39-41)6-5-20(31)29(28)34/h5-7,9,11-16,25H,2-4,8,10H2,1H3,(H,37,43)/t16-,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0700	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				US Patent US9409908 (2016) BindingDB Entry DOI: 10.7270/Q27943K8
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM50250493 (CHEMBL4068445) Show SMILES CN1CCC2(CCN(CC2)c2cccc3[C@H](N(CCc23)C(=O)\C=C\c2c(F)c(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(cc2)C(O)=O)C1=O |r| Show InChI InChI=1S/C36H34ClFN8O5/c1-43-18-14-36(35(43)51)15-19-44(20-16-36)28-4-2-3-25-24(28)13-17-45(32(25)33(48)40-23-7-5-22(6-8-23)34(49)50)30(47)12-9-26-29(46-21-39-41-42-46)11-10-27(37)31(26)38/h2-12,21,32H,13-20H2,1H3,(H,40,48)(H,49,50)/b12-9+/t32-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method				J Med Chem 60: 9703-9723 (2017) Article DOI: 10.1021/acs.jmedchem.7b01171 BindingDB Entry DOI: 10.7270/Q2K64MHN
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50018837 (CHEMBL3286827) Show SMILES C[C@H]1Oc2cc(cnc2N)-c2cc(ccc2CN(C)C(=O)c2ccc(F)cc12)S(C)(=O)=O |r| Show InChI InChI=1S/C23H22FN3O4S/c1-13-19-9-16(24)5-7-18(19)23(28)27(2)12-14-4-6-17(32(3,29)30)10-20(14)15-8-21(31-13)22(25)26-11-15/h4-11,13H,12H2,1-3H3,(H2,25,26)/t13-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	<0.0700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH...				J Med Chem 57: 4720-44 (2014) Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM241583 (US9409908, 215 | US9951071, Example 215) Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)c(Cl)ccc2-n2cnnn2)c2cc(ccn2)-c2cc(F)c(F)cc2NC1=O |r,c:9| Show InChI InChI=1S/C30H25ClF3N7O2/c1-16-3-2-4-25(24-11-17(7-9-35-24)19-13-21(32)22(33)14-23(19)37-30(16)43)40-10-8-18(12-27(40)42)28-26(41-15-36-38-39-41)6-5-20(31)29(28)34/h5-7,9,11-16,25H,2-4,8,10H2,1H3,(H,37,43)/t16-,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Srl					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				J Med Chem 51: 487-501 (2008) BindingDB Entry DOI: 10.7270/Q2R78HKQ
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM241422 (US9409908, 54 | US9951071, Example 54) Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)ccc(Cl)c2F)c2cc(ccn2)-c2ccc(NC(=O)OCCO)cc2NC1=O |r,c:9| Show InChI InChI=1S/C32H31ClF2N4O5/c1-18-3-2-4-27(39-12-10-20(16-28(39)41)29-24(34)8-7-23(33)30(29)35)26-15-19(9-11-36-26)22-6-5-21(17-25(22)38-31(18)42)37-32(43)44-14-13-40/h5-9,11,15-18,27,40H,2-4,10,12-14H2,1H3,(H,37,43)(H,38,42)/t18-,27+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Srl					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				J Med Chem 51: 487-501 (2008) BindingDB Entry DOI: 10.7270/Q2R78HKQ
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM241421 (US9409908, 53 | US9951071, Example 53) Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)ccc(Cl)c2F)c2cc(ccn2)-c2ccc(NC(=O)OCCOC(C)(C)C)cc2NC1=O |r,c:9| Show InChI InChI=1S/C36H39ClF2N4O5/c1-21-6-5-7-30(43-15-13-23(19-31(43)44)32-27(38)11-10-26(37)33(32)39)29-18-22(12-14-40-29)25-9-8-24(20-28(25)42-34(21)45)41-35(46)47-16-17-48-36(2,3)4/h8-12,14,18-21,30H,5-7,13,15-17H2,1-4H3,(H,41,46)(H,42,45)/t21-,30+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Srl					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				J Med Chem 51: 487-501 (2008) BindingDB Entry DOI: 10.7270/Q2R78HKQ
					More data for this Ligand-Target Pair
ALK tyrosine kinase receptor (Homo sapiens (Human))	BDBM50018836 (CHEMBL3286826) Show SMILES COc1nn(C)c2CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3nc(cnc3N)-c12 |r| Show InChI InChI=1S/C20H21FN6O3/c1-10-13-7-11(21)5-6-12(13)20(28)26(2)9-15-16(18(29-4)25-27(15)3)14-8-23-17(22)19(24-14)30-10/h5-8,10H,9H2,1-4H3,(H2,22,23)/t10-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	<0.0800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH...				J Med Chem 57: 4720-44 (2014) Article DOI: 10.1021/jm500261q BindingDB Entry DOI: 10.7270/Q2K35W68
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM241422 (US9409908, 54 | US9951071, Example 54) Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)ccc(Cl)c2F)c2cc(ccn2)-c2ccc(NC(=O)OCCO)cc2NC1=O |r,c:9| Show InChI InChI=1S/C32H31ClF2N4O5/c1-18-3-2-4-27(39-12-10-20(16-28(39)41)29-24(34)8-7-23(33)30(29)35)26-15-19(9-11-36-26)22-6-5-21(17-25(22)38-31(18)42)37-32(43)44-14-13-40/h5-9,11,15-18,27,40H,2-4,10,12-14H2,1H3,(H,37,43)(H,38,42)/t18-,27+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0800	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				US Patent US9409908 (2016) BindingDB Entry DOI: 10.7270/Q27943K8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50095041 (CHEMBL328595 | Ethyl-{2-[2-(3-fluoro-phenyl)-1H-in...) Show SMILES CCN(C)CCc1c([nH]c2ccccc12)-c1cccc(F)c1 Show InChI InChI=1S/C19H21FN2/c1-3-22(2)12-11-17-16-9-4-5-10-18(16)21-19(17)14-7-6-8-15(20)13-14/h4-10,13,21H,3,11-12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.0800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacent of [H]-ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.				Bioorg Med Chem Lett 10: 2697-9 (2000) BindingDB Entry DOI: 10.7270/Q27943XR
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM241421 (US9409908, 53 | US9951071, Example 53) Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)ccc(Cl)c2F)c2cc(ccn2)-c2ccc(NC(=O)OCCOC(C)(C)C)cc2NC1=O |r,c:9| Show InChI InChI=1S/C36H39ClF2N4O5/c1-21-6-5-7-30(43-15-13-23(19-31(43)44)32-27(38)11-10-26(37)33(32)39)29-18-22(12-14-40-29)25-9-8-24(20-28(25)42-34(21)45)41-35(46)47-16-17-48-36(2,3)4/h8-12,14,18-21,30H,5-7,13,15-17H2,1-4H3,(H,41,46)(H,42,45)/t21-,30+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0800	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				US Patent US9409908 (2016) BindingDB Entry DOI: 10.7270/Q27943K8
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM241468 (US9409908, 100 | US9951071, Example 100) Show SMILES CC(C)[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2c(F)c(Cl)ccc2-n2cnnn2)c2cc(ccn2)-c2ccccc2NC1=O |r,c:11| Show InChI InChI=1S/C32H31ClFN7O2/c1-19(2)22-7-5-9-27(26-16-20(12-14-35-26)23-6-3-4-8-25(23)37-32(22)43)40-15-13-21(17-29(40)42)30-28(41-18-36-38-39-41)11-10-24(33)31(30)34/h3-4,6,8,10-12,14,16-19,22,27H,5,7,9,13,15H2,1-2H3,(H,37,43)/t22-,27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				US Patent US9409908 (2016) BindingDB Entry DOI: 10.7270/Q27943K8
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM241472 (US9409908, 104 | US9951071, Example 104) Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c3c(F)c(C)ccc3C#N)c3cc-2ccn3)c1 |r,c:22| Show InChI InChI=1S/C33H32FN5O4/c1-19-7-8-23(18-35)30(31(19)34)22-12-14-39(29(40)16-22)28-6-4-5-20(2)32(41)38-26-17-24(37-33(42)43-3)9-10-25(26)21-11-13-36-27(28)15-21/h7-11,13,15-17,20,28H,4-6,12,14H2,1-3H3,(H,37,42)(H,38,41)/t20-,28+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				US Patent US9409908 (2016) BindingDB Entry DOI: 10.7270/Q27943K8
					More data for this Ligand-Target Pair

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