Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 8427   

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
Plasma kallikrein (Homo sapiens (Human))	BDBM247412 (US10336754, Example 354 | US11053247, Example 354 ...) Show SMILES C[C@@H]1CCC[C@@H](c2cc(ccn2)-c2nn(cc2NC1=O)-c1cccnc1)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1 |r| Show InChI InChI=1S/C32H26Cl2N10O2/c1-19-4-2-6-28(42-18-37-24(14-30(42)45)23-13-21(33)7-8-27(23)44-17-29(34)39-41-44)25-12-20(9-11-36-25)31-26(38-32(19)46)16-43(40-31)22-5-3-10-35-15-22/h3,5,7-19,28H,2,4,6H2,1H3,(H,38,46)/t19-,28+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	10	-47.5	n/a	n/a	n/a	n/a	n/a	7.5	37
Bristol-Myers Squibb Company US Patent					Assay Description Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...				US Patent US9453018 (2016) BindingDB Entry DOI: 10.7270/Q25X27VB
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM247417 (US10336754, Example 371 | US11053247, Example 371 ...) Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(nn1)C(F)(F)F |r| Show InChI InChI=1S/C29H25ClF3N9O2/c1-16-4-3-5-23(17-8-9-34-21(10-17)27-22(37-28(16)44)13-36-40(27)2)41-15-35-20(12-26(41)43)19-11-18(30)6-7-24(19)42-14-25(38-39-42)29(31,32)33/h6-16,23H,3-5H2,1-2H3,(H,37,44)/t16-,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	17	-46.1	n/a	n/a	n/a	n/a	n/a	7.5	37
Bristol-Myers Squibb Company US Patent					Assay Description Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...				US Patent US9453018 (2016) BindingDB Entry DOI: 10.7270/Q25X27VB
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM247417 (US10336754, Example 371 | US11053247, Example 371 ...) Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(nn1)C(F)(F)F |r| Show InChI InChI=1S/C29H25ClF3N9O2/c1-16-4-3-5-23(17-8-9-34-21(10-17)27-22(37-28(16)44)13-36-40(27)2)41-15-35-20(12-26(41)43)19-11-18(30)6-7-24(19)42-14-25(38-39-42)29(31,32)33/h6-16,23H,3-5H2,1-2H3,(H,37,44)/t16-,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	19	-45.8	n/a	n/a	n/a	n/a	n/a	7.5	37
Bristol-Myers Squibb Company US Patent					Assay Description Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...				US Patent US9453018 (2016) BindingDB Entry DOI: 10.7270/Q25X27VB
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM247413 (US10336754, Example 363 | US11053247, Example 363 ...) Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1 |r| Show InChI InChI=1S/C28H25Cl2N9O2/c1-16-4-3-5-23(17-8-9-31-21(10-17)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(29)6-7-24(19)39-14-25(30)35-36-39/h6-16,23H,3-5H2,1-2H3,(H,34,41)/t16-,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	22	-45.5	n/a	n/a	n/a	n/a	n/a	7.5	37
Bristol-Myers Squibb Company US Patent					Assay Description Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...				US Patent US9453018 (2016) BindingDB Entry DOI: 10.7270/Q25X27VB
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM247413 (US10336754, Example 363 | US11053247, Example 363 ...) Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1 |r| Show InChI InChI=1S/C28H25Cl2N9O2/c1-16-4-3-5-23(17-8-9-31-21(10-17)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(29)6-7-24(19)39-14-25(30)35-36-39/h6-16,23H,3-5H2,1-2H3,(H,34,41)/t16-,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	23	-45.4	n/a	n/a	n/a	n/a	n/a	7.5	37
Bristol-Myers Squibb Company US Patent					Assay Description Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...				US Patent US9453018 (2016) BindingDB Entry DOI: 10.7270/Q25X27VB
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM247414 (US10336754, Example 368 | US11053247, Example 368 ...) Show SMILES C[C@@H]1CCC[C@@H](c2cc(ccn2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(nn1)C(F)(F)F |r| Show InChI InChI=1S/C29H25ClF3N9O2/c1-16-4-3-5-24(21-10-17(8-9-34-21)27-22(37-28(16)44)13-36-40(27)2)41-15-35-20(12-26(41)43)19-11-18(30)6-7-23(19)42-14-25(38-39-42)29(31,32)33/h6-16,24H,3-5H2,1-2H3,(H,37,44)/t16-,24+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	24	-45.2	n/a	n/a	n/a	n/a	n/a	7.5	37
Bristol-Myers Squibb Company US Patent					Assay Description Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...				US Patent US9453018 (2016) BindingDB Entry DOI: 10.7270/Q25X27VB
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM247411 (US10336754, Example 353 | US11053247, Example 353 ...) Show SMILES C[C@@H]1CCC[C@@H](c2cc(ccn2)-c2c(NC1=O)cnn2C(F)F)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1 |r| Show InChI InChI=1S/C28H23Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-15,23,28H,2-4H2,1H3,(H,36,43)/t15-,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	US Patent	28	-44.8	n/a	n/a	n/a	n/a	n/a	7.5	37
Bristol-Myers Squibb Company US Patent					Assay Description Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...				US Patent US9453018 (2016) BindingDB Entry DOI: 10.7270/Q25X27VB
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM247414 (US10336754, Example 368 | US11053247, Example 368 ...) Show SMILES C[C@@H]1CCC[C@@H](c2cc(ccn2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(nn1)C(F)(F)F |r| Show InChI InChI=1S/C29H25ClF3N9O2/c1-16-4-3-5-24(21-10-17(8-9-34-21)27-22(37-28(16)44)13-36-40(27)2)41-15-35-20(12-26(41)43)19-11-18(30)6-7-23(19)42-14-25(38-39-42)29(31,32)33/h6-16,24H,3-5H2,1-2H3,(H,37,44)/t16-,24+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	32	-44.5	n/a	n/a	n/a	n/a	n/a	7.5	37
Bristol-Myers Squibb Company US Patent					Assay Description Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...				US Patent US9453018 (2016) BindingDB Entry DOI: 10.7270/Q25X27VB
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM247416 (US10336754, Example 369 | US11053247, Example 369 ...) Show SMILES C[C@@H]1CCC[C@@H](c2cc(ccn2)-c2c(NC1=O)cnn2C(F)F)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(nn1)C(F)(F)F |r| Show InChI InChI=1S/C29H23ClF5N9O2/c1-15-3-2-4-23(20-9-16(7-8-36-20)26-21(39-27(15)46)12-38-44(26)28(31)32)42-14-37-19(11-25(42)45)18-10-17(30)5-6-22(18)43-13-24(40-41-43)29(33,34)35/h5-15,23,28H,2-4H2,1H3,(H,39,46)/t15-,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	33	-44.4	n/a	n/a	n/a	n/a	n/a	7.5	37
Bristol-Myers Squibb Company US Patent					Assay Description Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...				US Patent US9453018 (2016) BindingDB Entry DOI: 10.7270/Q25X27VB
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM247418 (US10336754, Example 372 | US11053247, Example 372 ...) Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(nn1)C(O)=O |r| Show InChI InChI=1S/C29H26ClN9O4/c1-16-4-3-5-24(17-8-9-31-21(10-17)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(30)6-7-25(19)39-14-23(29(42)43)35-36-39/h6-16,24H,3-5H2,1-2H3,(H,34,41)(H,42,43)/t16-,24+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	35	-44.3	n/a	n/a	n/a	n/a	n/a	7.5	37
Bristol-Myers Squibb Company US Patent					Assay Description Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...				US Patent US9453018 (2016) BindingDB Entry DOI: 10.7270/Q25X27VB
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM247419 (US10336754, Example 373 | US11053247, Example 373 ...) Show SMILES C[C@@H]1CCC[C@@H](c2cc(ccn2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(nn1)C(O)=O |r| Show InChI InChI=1S/C29H26ClN9O4/c1-16-4-3-5-25(21-10-17(8-9-31-21)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(30)6-7-24(19)39-14-23(29(42)43)35-36-39/h6-16,25H,3-5H2,1-2H3,(H,34,41)(H,42,43)/t16-,25+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	37	-44.1	n/a	n/a	n/a	n/a	n/a	7.5	37
Bristol-Myers Squibb Company US Patent					Assay Description Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...				US Patent US9453018 (2016) BindingDB Entry DOI: 10.7270/Q25X27VB
					More data for this Ligand-Target Pair