Compile Data Set for Download or QSAR

Found 3297 hits with Last Name = 'ziebenhaus' and Initial = 'ca'   

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
Calcium/calmodulin-dependent protein kinase type II subunit delta (Homo sapiens (Human))	BDBM292446 ((S)-2-amino-N-(2-(diethylamino)propyl)-6-(5-(thiop...) Show SMILES CCN(CC)[C@@H](C)CNC(=O)c1cc(N)nc(c1)-c1cnn2ccc(nc12)-c1cccs1 |r| Show InChI InChI=1S/C23H27N7OS/c1-4-29(5-2)15(3)13-25-23(31)16-11-19(27-21(24)12-16)17-14-26-30-9-8-18(28-22(17)30)20-7-6-10-32-20/h6-12,14-15H,4-5,13H2,1-3H3,(H2,24,27)(H,25,31)/t15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0400	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description The biochemical activity of recombinant CaMKIIδ was measured by monitoring the phosphorylation of a target peptide using Homogenous Time Resolve...				US Patent US10100058 (2018) BindingDB Entry DOI: 10.7270/Q2V98B4F
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit delta (Homo sapiens (Human))	BDBM292662 (2-((R)-3-aminopyrrolidin-1-yl)-N-((S)-2-(diethylam...) Show SMILES CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)-c1cnn2ccc(nc12)-c1cccs1)N1CC[C@@H](N)C1 |r| Show InChI InChI=1S/C27H34N8OS/c1-4-33(5-2)18(3)15-29-27(36)19-13-23(31-25(14-19)34-10-8-20(28)17-34)21-16-30-35-11-9-22(32-26(21)35)24-7-6-12-37-24/h6-7,9,11-14,16,18,20H,4-5,8,10,15,17,28H2,1-3H3,(H,29,36)/t18-,20+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description The biochemical activity of recombinant CaMKIIδ was measured by monitoring the phosphorylation of a target peptide using Homogenous Time Resolve...				US Patent US10100058 (2018) BindingDB Entry DOI: 10.7270/Q2V98B4F
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit delta (Homo sapiens (Human))	BDBM292684 ((S)-N-(2-(diethylamino)propyl)-2-(1H-pyrazol-4-yl)...) Show SMILES CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)-c1cnn2ccc(nc12)-c1cccs1)-c1cn[nH]c1 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description The biochemical activity of recombinant CaMKIIδ was measured by monitoring the phosphorylation of a target peptide using Homogenous Time Resolve...				US Patent US10100058 (2018) BindingDB Entry DOI: 10.7270/Q2V98B4F
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit delta (Homo sapiens (Human))	BDBM292455 ((R)-(2-(aminomethyl)piperidin-1-yl)(2-chloro-6-(5-...) Show SMILES NC[C@H]1CCCCN1C(=O)c1cc(Cl)nc(c1)-c1cnn2ccc(nc12)-c1cccs1 |r| Show InChI InChI=1S/C22H21ClN6OS/c23-20-11-14(22(30)28-7-2-1-4-15(28)12-24)10-18(26-20)16-13-25-29-8-6-17(27-21(16)29)19-5-3-9-31-19/h3,5-6,8-11,13,15H,1-2,4,7,12,24H2/t15-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description The biochemical activity of recombinant CaMKIIδ was measured by monitoring the phosphorylation of a target peptide using Homogenous Time Resolve...				US Patent US10100058 (2018) BindingDB Entry DOI: 10.7270/Q2V98B4F
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit delta (Homo sapiens (Human))	BDBM292572 ((S)-N-(2-(diethylamino)propyl)-2-(methylamino)-6-(...) Show SMILES CCN(CC)[C@@H](C)CNC(=O)c1cc(NC)nc(c1)-c1cnn2ccc(nc12)-c1cccs1 |r| Show InChI InChI=1S/C24H29N7OS/c1-5-30(6-2)16(3)14-26-24(32)17-12-20(28-22(13-17)25-4)18-15-27-31-10-9-19(29-23(18)31)21-8-7-11-33-21/h7-13,15-16H,5-6,14H2,1-4H3,(H,25,28)(H,26,32)/t16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description The biochemical activity of recombinant CaMKIIδ was measured by monitoring the phosphorylation of a target peptide using Homogenous Time Resolve...				US Patent US10100058 (2018) BindingDB Entry DOI: 10.7270/Q2V98B4F
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1 (Homo sapiens (Human))	BDBM573212 (US11453681, Compound C57) Show SMILES Cc1c2NCCOc2ncc1-c1ccc2NC(=O)\C(=C/c3cc4ncccc4[nH]3)c2c1 Show InChI	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The enzymatic activity of human HPK1 (MAP4K1) was monitored in a biochemical assay in the presence or absence of compounds and using a synthetic pept...				Citation and Details BindingDB Entry DOI: 10.7270/Q2TF01KK
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1 (Homo sapiens (Human))	BDBM50563730 (CHEMBL4750047 | US11453681, Compound C62) Show SMILES Cc1c2NCCOc2ncc1-c1ccc2NC(=O)\C(=C/c3cc4ccccc4[nH]3)c2c1 Show InChI	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The enzymatic activity of human HPK1 (MAP4K1) was monitored in a biochemical assay in the presence or absence of compounds and using a synthetic pept...				Citation and Details BindingDB Entry DOI: 10.7270/Q2TF01KK
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1 (Homo sapiens (Human))	BDBM573156 (US11453681, Compound C1) Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3cc(F)c(cc23)-c2cnc3OCCNc3c2C)c1C Show InChI	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The enzymatic activity of human HPK1 (MAP4K1) was monitored in a biochemical assay in the presence or absence of compounds and using a synthetic pept...				Citation and Details BindingDB Entry DOI: 10.7270/Q2TF01KK
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1 (Homo sapiens (Human))	BDBM573171 (US11453681, Compound C16) Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(cc23)-c2cnc3OCCNc3c2C)c1C Show InChI	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The enzymatic activity of human HPK1 (MAP4K1) was monitored in a biochemical assay in the presence or absence of compounds and using a synthetic pept...				Citation and Details BindingDB Entry DOI: 10.7270/Q2TF01KK
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1 (Homo sapiens (Human))	BDBM50563735 (CHEMBL4786511 | US11453681, Compound C17) Show SMILES Cc1ccc(\C=C2/C(=O)Nc3ccc(cc23)-c2cnc3OCCNc3c2C)[nH]1 Show InChI	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The enzymatic activity of human HPK1 (MAP4K1) was monitored in a biochemical assay in the presence or absence of compounds and using a synthetic pept...				Citation and Details BindingDB Entry DOI: 10.7270/Q2TF01KK
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1 (Homo sapiens (Human))	BDBM573180 (US11453681, Compound C25) Show SMILES Cc1c[nH]c(\C=C2/C(=O)Nc3c2cc(cc3F)-c2cnc3OCCNc3c2C)c1 Show InChI	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The enzymatic activity of human HPK1 (MAP4K1) was monitored in a biochemical assay in the presence or absence of compounds and using a synthetic pept...				Citation and Details BindingDB Entry DOI: 10.7270/Q2TF01KK
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1 (Homo sapiens (Human))	BDBM573181 (US11453681, Compound C26) Show SMILES Cc1c2NCCOc2ncc1-c1cc2\C(=C\c3ccc[nH]3)C(=O)Nc2c(F)c1 Show InChI	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The enzymatic activity of human HPK1 (MAP4K1) was monitored in a biochemical assay in the presence or absence of compounds and using a synthetic pept...				Citation and Details BindingDB Entry DOI: 10.7270/Q2TF01KK
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1 (Homo sapiens (Human))	BDBM573183 (US11453681, Compound C28) Show SMILES Cc1c[nH]c(\C=C2/C(=O)Nc3ccc(cc23)-c2cnc3OCCNc3c2C)c1 Show InChI	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The enzymatic activity of human HPK1 (MAP4K1) was monitored in a biochemical assay in the presence or absence of compounds and using a synthetic pept...				Citation and Details BindingDB Entry DOI: 10.7270/Q2TF01KK
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1 (Homo sapiens (Human))	BDBM573184 (US11453681, Compound C29) Show SMILES Cc1c2NCCOc2ncc1-c1ccc2NC(=O)\C(=C/c3ccc[nH]3)c2c1 Show InChI	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The enzymatic activity of human HPK1 (MAP4K1) was monitored in a biochemical assay in the presence or absence of compounds and using a synthetic pept...				Citation and Details BindingDB Entry DOI: 10.7270/Q2TF01KK
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1 (Homo sapiens (Human))	BDBM573190 (US11453681, Compound C35) Show SMILES Cc1c2NCCOc2ncc1-c1cc2\C(=C\c3cnc([nH]3)C3CC3)C(=O)Nc2c(F)c1 Show InChI	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The enzymatic activity of human HPK1 (MAP4K1) was monitored in a biochemical assay in the presence or absence of compounds and using a synthetic pept...				Citation and Details BindingDB Entry DOI: 10.7270/Q2TF01KK
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1 (Homo sapiens (Human))	BDBM50563731 (CHEMBL4799073 | US11453681, Compound C44) Show SMILES Cc1c2NCCOc2ncc1-c1cc2\C(=C\c3cc4ncccc4[nH]3)C(=O)Nc2cc1F Show InChI	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The enzymatic activity of human HPK1 (MAP4K1) was monitored in a biochemical assay in the presence or absence of compounds and using a synthetic pept...				Citation and Details BindingDB Entry DOI: 10.7270/Q2TF01KK
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1 (Homo sapiens (Human))	BDBM573201 (US11453681, Compound C46) Show SMILES Cc1c2NCCOc2ncc1-c1cc2\C(=C\c3cc4ncccc4[nH]3)C(=O)Nc2c(F)c1 Show InChI	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The enzymatic activity of human HPK1 (MAP4K1) was monitored in a biochemical assay in the presence or absence of compounds and using a synthetic pept...				Citation and Details BindingDB Entry DOI: 10.7270/Q2TF01KK
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit delta (Homo sapiens (Human))	BDBM292660 (N-((S)-2-(diethylamino)propyl)-2-((R)-3-hydroxypyr...) Show SMILES CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)-c1cnn2ccc(nc12)-c1cccs1)N1CC[C@@H](O)C1 |r| Show InChI InChI=1S/C27H33N7O2S/c1-4-32(5-2)18(3)15-28-27(36)19-13-23(30-25(14-19)33-10-8-20(35)17-33)21-16-29-34-11-9-22(31-26(21)34)24-7-6-12-37-24/h6-7,9,11-14,16,18,20,35H,4-5,8,10,15,17H2,1-3H3,(H,28,36)/t18-,20+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description The biochemical activity of recombinant CaMKIIδ was measured by monitoring the phosphorylation of a target peptide using Homogenous Time Resolve...				US Patent US10100058 (2018) BindingDB Entry DOI: 10.7270/Q2V98B4F
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit delta (Homo sapiens (Human))	BDBM292575 ((S)-2-((1H-pyrazol-4-yl)amino)-N-(2-(diethylamino)...) Show SMILES CCN(CC)[C@@H](C)CNC(=O)c1cc(Nc2cn[nH]c2)nc(c1)-c1cnn2ccc(nc12)-c1cccs1 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description The biochemical activity of recombinant CaMKIIδ was measured by monitoring the phosphorylation of a target peptide using Homogenous Time Resolve...				US Patent US10100058 (2018) BindingDB Entry DOI: 10.7270/Q2V98B4F
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit delta (Homo sapiens (Human))	BDBM292612 (N-((S)-2-(diethylamino)propyl)-2-((S)-2-(hydroxyme...) Show SMILES CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)-c1cnn2ccc(nc12)-c1cccs1)N1CC[C@H]1CO |r| Show InChI InChI=1S/C27H33N7O2S/c1-4-32(5-2)18(3)15-28-27(36)19-13-23(30-25(14-19)33-10-8-20(33)17-35)21-16-29-34-11-9-22(31-26(21)34)24-7-6-12-37-24/h6-7,9,11-14,16,18,20,35H,4-5,8,10,15,17H2,1-3H3,(H,28,36)/t18-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description The biochemical activity of recombinant CaMKIIδ was measured by monitoring the phosphorylation of a target peptide using Homogenous Time Resolve...				US Patent US10100058 (2018) BindingDB Entry DOI: 10.7270/Q2V98B4F
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM451887 (US10710986, Example 26 | US11555029, No. 26) Show SMILES COc1nc(cnc1CNC[C@@H]1CCC(=O)N1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CNCc2cnn(CCO)c2)c(OC)n1 |r| Show InChI InChI=1S/C35H37Cl2N9O4/c1-49-34-29(16-38-13-21-14-42-46(20-21)11-12-47)40-18-27(44-34)25-7-3-5-23(32(25)36)24-6-4-8-26(33(24)37)28-19-41-30(35(45-28)50-2)17-39-15-22-9-10-31(48)43-22/h3-8,14,18-20,22,38-39,47H,9-13,15-17H2,1-2H3,(H,43,48)/t22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10710986 (2020) BindingDB Entry DOI: 10.7270/Q28S4SZM
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM452007 (US10710986, Example 147 | US11555029, No. 147) Show SMILES COc1nc(cnc1CN1CC(C)(O)C1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CN2CC(C)(O)C2)c(OC)n1 Show InChI InChI=1S/C32H34Cl2N6O4/c1-31(41)15-39(16-31)13-25-29(43-3)37-23(11-35-25)21-9-5-7-19(27(21)33)20-8-6-10-22(28(20)34)24-12-36-26(30(38-24)44-4)14-40-17-32(2,42)18-40/h5-12,41-42H,13-18H2,1-4H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10710986 (2020) BindingDB Entry DOI: 10.7270/Q28S4SZM
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM452008 (US10710986, Example 148 | US11555029, No. 148) Show SMILES COc1nc(cnc1CN1CC(C)(CO)C1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CN2CC(C)(CO)C2)c(OC)n1 Show InChI InChI=1S/C34H38Cl2N6O4/c1-33(19-43)15-41(16-33)13-27-31(45-3)39-25(11-37-27)23-9-5-7-21(29(23)35)22-8-6-10-24(30(22)36)26-12-38-28(32(40-26)46-4)14-42-17-34(2,18-42)20-44/h5-12,43-44H,13-20H2,1-4H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10710986 (2020) BindingDB Entry DOI: 10.7270/Q28S4SZM
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM452113 (US10710986, Example 252 | US11555029, No. 252) Show SMILES COc1nc(cnc1CNC[C@@H]1CCC(=O)N1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CN2CC(F)(CO)C2)c(OC)n1 |r| Show InChI InChI=1S/C33H34Cl2FN7O4/c1-46-31-26(12-37-11-19-9-10-28(45)40-19)38-13-24(41-31)22-7-3-5-20(29(22)34)21-6-4-8-23(30(21)35)25-14-39-27(32(42-25)47-2)15-43-16-33(36,17-43)18-44/h3-8,13-14,19,37,44H,9-12,15-18H2,1-2H3,(H,40,45)/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10710986 (2020) BindingDB Entry DOI: 10.7270/Q28S4SZM
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM452147 (US10710986, Example 286 | US11555029, No. 286) Show SMILES COc1nc(cnc1CNC[C@@H]1CCC(=O)N1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CNCC2(O)CCS(=O)(=O)C2)c(OC)n1 |r| Show InChI InChI=1S/C34H37Cl2N7O6S/c1-48-32-27(14-37-13-20-9-10-29(44)41-20)39-16-25(42-32)23-7-3-5-21(30(23)35)22-6-4-8-24(31(22)36)26-17-40-28(33(43-26)49-2)15-38-18-34(45)11-12-50(46,47)19-34/h3-8,16-17,20,37-38,45H,9-15,18-19H2,1-2H3,(H,41,44)/t20-,34?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10710986 (2020) BindingDB Entry DOI: 10.7270/Q28S4SZM
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM452150 (US10710986, Example 289 | US11555029, No. 289) Show SMILES COc1nc(cnc1CNC[C@@H]1CCC(=O)N1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CN2CC3(CC(O)C3)C2)c(OC)n1 |r| Show InChI InChI=1S/C35H37Cl2N7O4/c1-47-33-28(14-38-13-20-9-10-30(46)41-20)39-15-26(42-33)24-7-3-5-22(31(24)36)23-6-4-8-25(32(23)37)27-16-40-29(34(43-27)48-2)17-44-18-35(19-44)11-21(45)12-35/h3-8,15-16,20-21,38,45H,9-14,17-19H2,1-2H3,(H,41,46)/t20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10710986 (2020) BindingDB Entry DOI: 10.7270/Q28S4SZM
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand/protein 1 (Homo sapiens-Homo sapiens (Human))	BDBM451887 (US10710986, Example 26 | US11555029, No. 26) Show SMILES COc1nc(cnc1CNC[C@@H]1CCC(=O)N1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CNCc2cnn(CCO)c2)c(OC)n1 |r| Show InChI InChI=1S/C35H37Cl2N9O4/c1-49-34-29(16-38-13-21-14-42-46(20-21)11-12-47)40-18-27(44-34)25-7-3-5-23(32(25)36)24-6-4-8-26(33(24)37)28-19-41-30(35(45-28)50-2)17-39-15-22-9-10-31(48)43-22/h3-8,14,18-20,22,38-39,47H,9-13,15-17H2,1-2H3,(H,43,48)/t22-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				Citation and Details BindingDB Entry DOI: 10.7270/Q2P27329
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand/protein 1 (Homo sapiens-Homo sapiens (Human))	BDBM452007 (US10710986, Example 147 | US11555029, No. 147) Show SMILES COc1nc(cnc1CN1CC(C)(O)C1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CN2CC(C)(O)C2)c(OC)n1 Show InChI InChI=1S/C32H34Cl2N6O4/c1-31(41)15-39(16-31)13-25-29(43-3)37-23(11-35-25)21-9-5-7-19(27(21)33)20-8-6-10-22(28(20)34)24-12-36-26(30(38-24)44-4)14-40-17-32(2,42)18-40/h5-12,41-42H,13-18H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				Citation and Details BindingDB Entry DOI: 10.7270/Q2P27329
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand/protein 1 (Homo sapiens-Homo sapiens (Human))	BDBM452008 (US10710986, Example 148 | US11555029, No. 148) Show SMILES COc1nc(cnc1CN1CC(C)(CO)C1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CN2CC(C)(CO)C2)c(OC)n1 Show InChI InChI=1S/C34H38Cl2N6O4/c1-33(19-43)15-41(16-33)13-27-31(45-3)39-25(11-37-27)23-9-5-7-21(29(23)35)22-8-6-10-24(30(22)36)26-12-38-28(32(40-26)46-4)14-42-17-34(2,18-42)20-44/h5-12,43-44H,13-20H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				Citation and Details BindingDB Entry DOI: 10.7270/Q2P27329
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand/protein 1 (Homo sapiens-Homo sapiens (Human))	BDBM452113 (US10710986, Example 252 | US11555029, No. 252) Show SMILES COc1nc(cnc1CNC[C@@H]1CCC(=O)N1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CN2CC(F)(CO)C2)c(OC)n1 |r| Show InChI InChI=1S/C33H34Cl2FN7O4/c1-46-31-26(12-37-11-19-9-10-28(45)40-19)38-13-24(41-31)22-7-3-5-20(29(22)34)21-6-4-8-23(30(21)35)25-14-39-27(32(42-25)47-2)15-43-16-33(36,17-43)18-44/h3-8,13-14,19,37,44H,9-12,15-18H2,1-2H3,(H,40,45)/t19-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				Citation and Details BindingDB Entry DOI: 10.7270/Q2P27329
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand/protein 1 (Homo sapiens-Homo sapiens (Human))	BDBM452147 (US10710986, Example 286 | US11555029, No. 286) Show SMILES COc1nc(cnc1CNC[C@@H]1CCC(=O)N1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CNCC2(O)CCS(=O)(=O)C2)c(OC)n1 |r| Show InChI InChI=1S/C34H37Cl2N7O6S/c1-48-32-27(14-37-13-20-9-10-29(44)41-20)39-16-25(42-32)23-7-3-5-21(30(23)35)22-6-4-8-24(31(22)36)26-17-40-28(33(43-26)49-2)15-38-18-34(45)11-12-50(46,47)19-34/h3-8,16-17,20,37-38,45H,9-15,18-19H2,1-2H3,(H,41,44)/t20-,34?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				Citation and Details BindingDB Entry DOI: 10.7270/Q2P27329
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand/protein 1 (Homo sapiens-Homo sapiens (Human))	BDBM452150 (US10710986, Example 289 | US11555029, No. 289) Show SMILES COc1nc(cnc1CNC[C@@H]1CCC(=O)N1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CN2CC3(CC(O)C3)C2)c(OC)n1 |r| Show InChI InChI=1S/C35H37Cl2N7O4/c1-47-33-28(14-38-13-20-9-10-30(46)41-20)39-15-26(42-33)24-7-3-5-22(31(24)36)23-6-4-8-25(32(23)37)27-16-40-29(34(43-27)48-2)17-44-18-35(19-44)11-21(45)12-35/h3-8,15-16,20-21,38,45H,9-14,17-19H2,1-2H3,(H,41,46)/t20-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				Citation and Details BindingDB Entry DOI: 10.7270/Q2P27329
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1 (Homo sapiens (Human))	BDBM50563732 (CHEMBL4776545 | US11453681, Compound C60) Show SMILES Cc1c2NCCOc2ncc1-c1ccc2NC(=O)\C(=C/c3cc4cnccc4[nH]3)c2c1 Show InChI	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The enzymatic activity of human HPK1 (MAP4K1) was monitored in a biochemical assay in the presence or absence of compounds and using a synthetic pept...				Citation and Details BindingDB Entry DOI: 10.7270/Q2TF01KK
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM461740 (US10774071, Example B-207) Show SMILES COc1nc(O[C@H]2CCc3c2cccc3-c2cccc(c2Cl)-c2ccc(CNC[C@H]3C[C@](C)(O)C3)c(OC)n2)c(cc1CNC1(CC1)C(O)=O)C(F)(F)F |r,wU:29.31,31.34,wD:6.5,31.35,(-6.96,-5.14,;-8.29,-4.37,;-8.29,-2.83,;-6.96,-2.06,;-6.96,-.52,;-5.63,.25,;-4.29,-.52,;-3.67,-1.92,;-2.13,-1.76,;-1.81,-.25,;-3.15,.52,;-3.15,2.06,;-1.81,2.83,;-.48,2.06,;-.48,.52,;.85,-.25,;.85,-1.79,;2.19,-2.56,;3.52,-1.79,;3.52,-.25,;2.19,.52,;2.19,2.06,;4.86,.52,;6.19,-.25,;7.52,.52,;7.52,2.06,;8.86,2.83,;10.19,2.06,;11.52,2.83,;12.86,2.06,;14.19,2.83,;14.96,1.49,;16.29,2.26,;15.36,0,;13.63,.72,;6.19,2.83,;6.19,4.37,;4.86,5.14,;4.86,2.06,;-8.29,.25,;-9.63,-.52,;-9.63,-2.06,;-10.96,-2.83,;-12.29,-2.06,;-13.63,-2.83,;-14.4,-4.16,;-12.86,-4.16,;-14.96,-2.06,;-16.29,-2.83,;-14.96,-.52,;-8.29,1.79,;-9.63,2.56,;-6.96,2.56,;-8.29,3.33,)| Show InChI InChI=1S/C40H42ClF3N4O6/c1-38(51)17-22(18-38)19-45-20-23-10-12-31(47-34(23)52-2)29-9-5-8-28(33(29)41)25-6-4-7-27-26(25)11-13-32(27)54-36-30(40(42,43)44)16-24(35(48-36)53-3)21-46-39(14-15-39)37(49)50/h4-10,12,16,22,32,45-46,51H,11,13-15,17-21H2,1-3H3,(H,49,50)/t22-,32-,38-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0640	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10774071 (2020) BindingDB Entry DOI: 10.7270/Q2CV4MTC
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM461743 (US10774071, Example B-210) Show SMILES COc1nc(O[C@H]2CCc3c2cccc3-c2cccc(c2Cl)-c2ccc(CN[C@H]3C[C@](C)(O)C3)c(OC)n2)c(cc1CN(C)CC(O)=O)C(F)(F)F |r,wU:28.30,30.33,wD:6.5,30.34,(-6.37,-5.14,;-7.7,-4.37,;-7.7,-2.83,;-6.37,-2.06,;-6.37,-.52,;-5.04,.25,;-3.7,-.52,;-3.08,-1.92,;-1.54,-1.76,;-1.22,-.25,;-2.56,.52,;-2.56,2.06,;-1.22,2.83,;.11,2.06,;.11,.52,;1.44,-.25,;1.44,-1.79,;2.78,-2.56,;4.11,-1.79,;4.11,-.25,;2.78,.52,;2.78,2.06,;5.45,.52,;6.78,-.25,;8.11,.52,;8.11,2.06,;9.45,2.83,;10.78,2.06,;12.11,2.83,;12.88,4.16,;14.22,3.39,;15.31,4.48,;15.7,2.99,;13.45,2.06,;6.78,2.83,;6.78,4.37,;5.45,5.14,;5.45,2.06,;-7.7,.25,;-9.04,-.52,;-9.04,-2.06,;-10.37,-2.83,;-11.7,-2.06,;-11.7,-.52,;-13.04,-2.83,;-14.37,-2.06,;-15.7,-2.83,;-14.37,-.52,;-7.7,1.79,;-6.37,2.56,;-9.04,2.56,;-7.7,3.33,)| Show InChI InChI=1S/C38H40ClF3N4O6/c1-37(49)16-23(17-37)43-18-21-11-13-30(44-34(21)50-3)28-10-6-9-27(33(28)39)24-7-5-8-26-25(24)12-14-31(26)52-36-29(38(40,41)42)15-22(35(45-36)51-4)19-46(2)20-32(47)48/h5-11,13,15,23,31,43,49H,12,14,16-20H2,1-4H3,(H,47,48)/t23-,31-,37-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0640	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10774071 (2020) BindingDB Entry DOI: 10.7270/Q2CV4MTC
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM461746 (US10774071, Example B-213) Show SMILES COc1nc(ccc1CN[C@H]1C[C@](C)(O)C1)-c1cccc(c1Cl)-c1cccc2[C@H](CCc12)Oc1nc(OC)c(CN2CC[C@](C)(C2)C(O)=O)cc1C(F)(F)F |r,wU:10.10,12.13,43.51,wD:28.36,12.14,43.48,(5.49,5.35,;6.82,4.58,;6.82,3.04,;5.49,2.27,;5.49,.73,;6.82,-.04,;8.15,.73,;8.15,2.27,;9.49,3.04,;10.82,2.27,;12.16,3.04,;12.55,4.52,;14.04,4.12,;14.81,5.46,;15.58,4.12,;13.64,2.64,;4.15,-.04,;4.15,-1.58,;2.82,-2.35,;1.49,-1.58,;1.49,-.04,;2.82,.73,;2.82,2.27,;.15,.73,;.15,2.27,;-1.18,3.04,;-2.51,2.27,;-2.51,.73,;-3.66,-.31,;-3.03,-1.71,;-1.5,-1.55,;-1.18,-.04,;-5.15,.09,;-6.24,-1,;-5.84,-2.48,;-6.93,-3.57,;-6.53,-5.06,;-5.04,-5.46,;-8.41,-3.17,;-9.5,-4.26,;-10.99,-3.86,;-12.24,-4.77,;-13.48,-3.86,;-13.01,-2.4,;-13.4,-.91,;-11.47,-2.4,;-14.49,-2,;-15.58,-3.09,;-14.89,-.51,;-8.81,-1.69,;-7.72,-.6,;-8.12,.89,;-7.03,1.98,;-9.61,1.29,;-8.52,2.38,)| Show InChI InChI=1S/C41H44ClF3N4O6/c1-39(38(50)51)15-16-49(22-39)21-24-17-31(41(43,44)45)37(48-36(24)54-4)55-33-14-12-27-26(7-5-8-28(27)33)29-9-6-10-30(34(29)42)32-13-11-23(35(47-32)53-3)20-46-25-18-40(2,52)19-25/h5-11,13,17,25,33,46,52H,12,14-16,18-22H2,1-4H3,(H,50,51)/t25-,33-,39+,40-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0640	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10774071 (2020) BindingDB Entry DOI: 10.7270/Q2CV4MTC
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM461748 (US10774071, Example B-215) Show SMILES COc1nc(O[C@H]2CCc3c2cccc3-c2cccc(c2Cl)-c2ccc(CN[C@H]3C[C@](C)(O)C3)c(OC)n2)c(cc1CN[C@@H](C)C(O)=O)C(F)(F)F |r,wU:28.30,43.49,30.33,wD:6.5,30.34,(-6.37,-5.14,;-7.7,-4.37,;-7.7,-2.83,;-6.37,-2.06,;-6.37,-.52,;-5.04,.25,;-3.7,-.52,;-3.08,-1.92,;-1.54,-1.76,;-1.22,-.25,;-2.56,.52,;-2.56,2.06,;-1.22,2.83,;.11,2.06,;.11,.52,;1.44,-.25,;1.44,-1.79,;2.78,-2.56,;4.11,-1.79,;4.11,-.25,;2.78,.52,;2.78,2.06,;5.45,.52,;6.78,-.25,;8.11,.52,;8.11,2.06,;9.45,2.83,;10.78,2.06,;12.11,2.83,;12.88,4.16,;14.22,3.39,;15.31,4.48,;15.7,2.99,;13.45,2.06,;6.78,2.83,;6.78,4.37,;5.45,5.14,;5.45,2.06,;-7.7,.25,;-9.04,-.52,;-9.04,-2.06,;-10.37,-2.83,;-11.7,-2.06,;-13.04,-2.83,;-13.04,-4.37,;-14.37,-2.06,;-15.7,-2.83,;-14.37,-.52,;-7.7,1.79,;-9.04,2.56,;-6.37,2.56,;-7.7,3.33,)| Show InChI InChI=1S/C38H40ClF3N4O6/c1-20(36(47)48)43-19-22-15-29(38(40,41)42)35(46-34(22)51-4)52-31-14-12-25-24(7-5-8-26(25)31)27-9-6-10-28(32(27)39)30-13-11-21(33(45-30)50-3)18-44-23-16-37(2,49)17-23/h5-11,13,15,20,23,31,43-44,49H,12,14,16-19H2,1-4H3,(H,47,48)/t20-,23-,31-,37-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0640	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10774071 (2020) BindingDB Entry DOI: 10.7270/Q2CV4MTC
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM461606 (US10774071, Example B-73) Show SMILES COc1nc(ccc1CNC[C@@H]1CCC(=O)N1)-c1cccc(-c2cccc3[C@H](CCc23)Oc2nc(OC)c(CN3CC[C@H](C3)C(O)=O)cc2Cl)c1C#N |r| Show InChI InChI=1S/C40H41ClN6O6/c1-51-37-23(19-43-20-26-10-14-36(48)44-26)9-12-34(45-37)30-7-3-6-28(32(30)18-42)27-5-4-8-31-29(27)11-13-35(31)53-39-33(41)17-25(38(46-39)52-2)22-47-16-15-24(21-47)40(49)50/h3-9,12,17,24,26,35,43H,10-11,13-16,19-22H2,1-2H3,(H,44,48)(H,49,50)/t24-,26+,35+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0640	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10774071 (2020) BindingDB Entry DOI: 10.7270/Q2CV4MTC
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM461609 (US10774071, Example B-76) Show SMILES COc1nc(ccc1CN1CC(C)(O)C1)-c1cccc(c1Cl)-c1cccc2[C@H](CCc12)Oc1nc(OC)c(CN2CC[C@H](C2)C(=O)NS(C)(=O)=O)cc1Cl |r| Show InChI InChI=1S/C39H43Cl2N5O7S/c1-39(48)21-46(22-39)19-24-11-13-32(42-36(24)51-2)30-10-6-9-29(34(30)41)26-7-5-8-28-27(26)12-14-33(28)53-38-31(40)17-25(37(43-38)52-3)20-45-16-15-23(18-45)35(47)44-54(4,49)50/h5-11,13,17,23,33,48H,12,14-16,18-22H2,1-4H3,(H,44,47)/t23-,33+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0640	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10774071 (2020) BindingDB Entry DOI: 10.7270/Q2CV4MTC
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM461612 (US10774071, Example B-79) Show SMILES COc1nc(O[C@H]2CCc3c2cccc3-c2cccc(c2Cl)-c2cnc([C@@H](C)NC[C@H]3CCC(=O)N3)c(OC)n2)c(Cl)cc1CN1CC[C@H](C1)C(O)=O |r| Show InChI InChI=1S/C39H42Cl2N6O6/c1-21(42-17-24-10-13-33(48)44-24)35-38(52-3)45-31(18-43-35)29-9-5-8-28(34(29)41)25-6-4-7-27-26(25)11-12-32(27)53-37-30(40)16-23(36(46-37)51-2)20-47-15-14-22(19-47)39(49)50/h4-9,16,18,21-22,24,32,42H,10-15,17,19-20H2,1-3H3,(H,44,48)(H,49,50)/t21-,22-,24-,32+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0640	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10774071 (2020) BindingDB Entry DOI: 10.7270/Q2CV4MTC
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM461614 (US10774071, Example B-81) Show SMILES COc1nc(O[C@H]2CCc3c2cccc3-c2cccc(c2C)-c2cnc(CNC[C@@H]3CCC(=O)N3)c(OC)n2)c(Cl)cc1CN1CC[C@H](C1)C(O)=O |r| Show InChI InChI=1S/C39H43ClN6O6/c1-22-26(6-4-7-27(22)32-19-42-33(38(44-32)51-3)18-41-17-25-10-13-35(47)43-25)28-8-5-9-30-29(28)11-12-34(30)52-37-31(40)16-24(36(45-37)50-2)21-46-15-14-23(20-46)39(48)49/h4-9,16,19,23,25,34,41H,10-15,17-18,20-21H2,1-3H3,(H,43,47)(H,48,49)/t23-,25+,34+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0640	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10774071 (2020) BindingDB Entry DOI: 10.7270/Q2CV4MTC
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM461617 (US10774071, Example B-84) Show SMILES COc1nc(O[C@H]2CCc3c2cccc3-c2cccc(c2Cl)-c2ccc(CNC[C@@H]3CCC(=O)N3)c(OC)n2)c(Cl)cc1CN1CC[C@@H](C1)C(=O)NS(C)(=O)=O |r| Show InChI InChI=1S/C40H44Cl2N6O7S/c1-53-38-23(19-43-20-26-11-15-35(49)44-26)10-13-33(45-38)31-9-5-8-30(36(31)42)27-6-4-7-29-28(27)12-14-34(29)55-40-32(41)18-25(39(46-40)54-2)22-48-17-16-24(21-48)37(50)47-56(3,51)52/h4-10,13,18,24,26,34,43H,11-12,14-17,19-22H2,1-3H3,(H,44,49)(H,47,50)/t24-,26-,34-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0640	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10774071 (2020) BindingDB Entry DOI: 10.7270/Q2CV4MTC
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM461620 (US10774071, Example B-87) Show SMILES CNC(=O)C1CCN(Cc2ccc(nc2OC)-c2cccc(c2Cl)-c2cccc3[C@H](CCc23)Oc2nc(OC)c(CN3CCC(C3)C(=O)NC)cc2Cl)C1 |r| Show InChI InChI=1S/C41H46Cl2N6O5/c1-44-37(50)24-15-17-48(20-24)22-26-11-13-34(46-39(26)52-3)32-10-6-9-31(36(32)43)28-7-5-8-30-29(28)12-14-35(30)54-41-33(42)19-27(40(47-41)53-4)23-49-18-16-25(21-49)38(51)45-2/h5-11,13,19,24-25,35H,12,14-18,20-23H2,1-4H3,(H,44,50)(H,45,51)/t24?,25?,35-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0640	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10774071 (2020) BindingDB Entry DOI: 10.7270/Q2CV4MTC
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM461625 (US10774071, Example B-92) Show SMILES COc1nc(O[C@H]2CCc3c2cccc3-c2cccc(c2Cl)-c2ccc(CNC[C@@H]3CCC(=O)N3)c(OC)n2)c(Cl)cc1CN1C[C@@H]2CCC[C@@]2(C1)C(O)=O |r| Show InChI InChI=1S/C42H45Cl2N5O6/c1-53-38-24(19-45-20-27-12-16-36(50)46-27)11-14-34(47-38)32-10-4-9-31(37(32)44)28-7-3-8-30-29(28)13-15-35(30)55-40-33(43)18-25(39(48-40)54-2)21-49-22-26-6-5-17-42(26,23-49)41(51)52/h3-4,7-11,14,18,26-27,35,45H,5-6,12-13,15-17,19-23H2,1-2H3,(H,46,50)(H,51,52)/t26-,27-,35-,42-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0640	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10774071 (2020) BindingDB Entry DOI: 10.7270/Q2CV4MTC
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM461628 (US10774071, Example B-95) Show SMILES COc1nc(ccc1CNC[C@@H]1CCC(=O)N1)-c1cccc(c1Cl)-c1cccc2[C@H](CCc12)Oc1nc(OC)c(CN2C[C@@H]3C[C@@]3(C2)C(O)=O)cc1Cl |r| Show InChI InChI=1S/C40H41Cl2N5O6/c1-51-36-22(17-43-18-25-10-14-34(48)44-25)9-12-32(45-36)30-8-4-7-29(35(30)42)26-5-3-6-28-27(26)11-13-33(28)53-38-31(41)15-23(37(46-38)52-2)19-47-20-24-16-40(24,21-47)39(49)50/h3-9,12,15,24-25,33,43H,10-11,13-14,16-21H2,1-2H3,(H,44,48)(H,49,50)/t24-,25-,33-,40-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0640	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10774071 (2020) BindingDB Entry DOI: 10.7270/Q2CV4MTC
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM461757 (US10774071, Example B-224) Show SMILES COc1cc(O[C@H]2CCc3c2cccc3-c2cccc(c2Cl)-c2ccc(CNC[C@@H]3CCC(=O)N3)c(OC)n2)c(cc1CN1CC2CCC1C(C2)C(O)=O)C(F)(F)F |r| Show InChI InChI=1S/C44H46ClF3N4O6/c1-56-38-19-39(34(44(46,47)48)18-26(38)23-52-22-24-9-14-36(52)33(17-24)43(54)55)58-37-15-12-29-28(5-3-6-30(29)37)31-7-4-8-32(41(31)45)35-13-10-25(42(51-35)57-2)20-49-21-27-11-16-40(53)50-27/h3-8,10,13,18-19,24,27,33,36-37,49H,9,11-12,14-17,20-23H2,1-2H3,(H,50,53)(H,54,55)/t24?,27-,33?,36?,37-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0640	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10774071 (2020) BindingDB Entry DOI: 10.7270/Q2CV4MTC
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM461760 (US10774071, Example B-227) Show SMILES COc1nc(O[C@H]2CCc3c2cccc3-c2cccc(c2Cl)-c2ccc(CN3CC4(C3)CCC(=O)N4)c(OC)n2)c(cc1CN1C2CCC1(CC2)C(O)=O)C(F)(F)F |r| Show InChI InChI=1S/C43H43ClF3N5O6/c1-56-37-24(20-51-22-41(23-51)16-15-35(53)50-41)9-11-33(48-37)31-8-4-7-30(36(31)44)27-5-3-6-29-28(27)10-12-34(29)58-39-32(43(45,46)47)19-25(38(49-39)57-2)21-52-26-13-17-42(52,18-14-26)40(54)55/h3-9,11,19,26,34H,10,12-18,20-23H2,1-2H3,(H,50,53)(H,54,55)/t26?,34-,42?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0640	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10774071 (2020) BindingDB Entry DOI: 10.7270/Q2CV4MTC
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM461763 (US10774071, Example B-230) Show SMILES COc1nc(ccc1CNC[C@@H]1CCC(=O)N1)-c1cccc(c1Cl)-c1cccc2[C@H](CCc12)Oc1nc(OC)c(CN[C@@]2(C[C@H](F)C2)C(O)=O)cc1C(F)(F)F |r,wU:42.46,11.11,44.49,wD:29.37,42.52,(8.12,1.17,;8.12,2.71,;6.78,3.48,;5.45,2.71,;4.12,3.48,;4.12,5.02,;5.45,5.79,;6.78,5.02,;8.12,5.79,;9.45,5.02,;10.78,5.79,;12.12,5.02,;12.12,3.48,;13.58,3,;14.49,4.25,;16.03,4.25,;13.58,5.5,;2.78,2.71,;2.78,1.17,;1.45,.4,;.11,1.17,;.11,2.71,;1.45,3.48,;1.45,5.02,;-1.22,3.48,;-1.22,5.02,;-2.55,5.79,;-3.89,5.02,;-3.89,3.48,;-5.03,2.45,;-4.4,1.04,;-2.87,1.2,;-2.55,2.71,;-6.52,2.85,;-7.61,1.76,;-7.21,.27,;-8.3,-.82,;-7.9,-2.31,;-6.41,-2.7,;-9.79,-.42,;-10.87,-1.51,;-12.36,-1.11,;-13.45,-2.2,;-14.22,-3.53,;-12.89,-4.3,;-12.49,-5.79,;-12.12,-2.97,;-14.94,-1.8,;-16.03,-2.89,;-15.34,-.31,;-10.18,1.07,;-9.1,2.16,;-9.49,3.64,;-8.4,4.73,;-10.98,4.04,;-9.89,5.13,)| Show InChI InChI=1S/C40H40ClF4N5O6/c1-54-35-21(18-46-20-24-10-14-33(51)48-24)9-12-31(49-35)29-8-4-7-28(34(29)41)25-5-3-6-27-26(25)11-13-32(27)56-37-30(40(43,44)45)15-22(36(50-37)55-2)19-47-39(38(52)53)16-23(42)17-39/h3-9,12,15,23-24,32,46-47H,10-11,13-14,16-20H2,1-2H3,(H,48,51)(H,52,53)/t23-,24-,32-,39+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0640	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10774071 (2020) BindingDB Entry DOI: 10.7270/Q2CV4MTC
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM461766 (US10774071, Example B-233) Show SMILES COc1nc(ccc1CNC[C@@H]1CCC(=O)N1)-c1cccc(c1Cl)-c1cccc2[C@H](CCc12)Oc1nc(OC)c(CN2CCC3CC2(C3)C(O)=O)cc1C(F)(F)F |r,wU:11.11,wD:29.37,(7.77,.66,;7.77,2.2,;6.44,2.97,;5.1,2.2,;3.77,2.97,;3.77,4.51,;5.1,5.28,;6.44,4.51,;7.77,5.28,;9.11,4.51,;10.44,5.28,;11.77,4.51,;11.77,2.97,;13.24,2.5,;14.14,3.74,;15.68,3.74,;13.24,4.99,;2.44,2.2,;2.44,.66,;1.1,-.11,;-.23,.66,;-.23,2.2,;1.1,2.97,;1.1,4.51,;-1.56,2.97,;-1.56,4.51,;-2.9,5.28,;-4.23,4.51,;-4.23,2.97,;-5.38,1.94,;-4.75,.53,;-3.22,.7,;-2.9,2.2,;-6.86,2.34,;-7.95,1.25,;-7.55,-.24,;-8.64,-1.32,;-8.24,-2.81,;-6.76,-3.21,;-10.13,-.93,;-11.22,-2.02,;-12.71,-1.62,;-13.11,-.13,;-14.59,.27,;-15.68,-.82,;-15.28,-2.31,;-13.8,-2.71,;-14.19,-1.22,;-13.4,-4.19,;-11.91,-4.59,;-14.49,-5.28,;-10.53,.56,;-9.44,1.65,;-9.84,3.14,;-8.75,4.23,;-11.33,3.54,;-10.24,4.63,)| Show InChI InChI=1S/C42H43ClF3N5O6/c1-55-37-24(20-47-21-26-10-14-35(52)48-26)9-12-33(49-37)31-8-4-7-30(36(31)43)27-5-3-6-29-28(27)11-13-34(29)57-39-32(42(44,45)46)17-25(38(50-39)56-2)22-51-16-15-23-18-41(51,19-23)40(53)54/h3-9,12,17,23,26,34,47H,10-11,13-16,18-22H2,1-2H3,(H,48,52)(H,53,54)/t23?,26-,34-,41?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0640	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10774071 (2020) BindingDB Entry DOI: 10.7270/Q2CV4MTC
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM461768 (US10774071, Example B-235) Show SMILES CC[C@@](C)(NCc1cc(c(O[C@H]2CCc3c2cccc3-c2cccc(c2Cl)-c2ccc(CNC[C@@H]3CCC(=O)N3)c(OC)n2)nc1OC)C(F)(F)F)C(O)=O |r| Show InChI InChI=1S/C40H43ClF3N5O6/c1-5-39(2,38(51)52)46-20-23-18-30(40(42,43)44)37(49-36(23)54-4)55-32-16-14-26-25(8-6-9-27(26)32)28-10-7-11-29(34(28)41)31-15-12-22(35(48-31)53-3)19-45-21-24-13-17-33(50)47-24/h6-12,15,18,24,32,45-46H,5,13-14,16-17,19-21H2,1-4H3,(H,47,50)(H,51,52)/t24-,32-,39+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0640	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10774071 (2020) BindingDB Entry DOI: 10.7270/Q2CV4MTC
					More data for this Ligand-Target Pair

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