Compile Data Set for Download or QSAR

Found 554 hits with Last Name = 'chessum' and Initial = 'n'   

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
Pirin (Homo sapiens (Human))	BDBM50234078 (CHEMBL4087666 | US9701664, Example 63) Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1 Show InChI InChI=1S/C32H32N4O5/c1-21-4-8-25(33-31(37)24-6-10-28-29(19-24)40-17-16-39-28)20-27(21)35-32(38)23-5-9-26-22(18-23)7-11-30(34-26)41-15-14-36-12-2-3-13-36/h4-11,18-20H,2-3,12-17H2,1H3,(H,33,37)(H,35,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of bisamide probe binding to pirin in human SKOV3 cells by SILAC-based quantitative mass spectrometry pull down assay				J Med Chem 60: 180-201 (2017) Article DOI: 10.1021/acs.jmedchem.6b01055 BindingDB Entry DOI: 10.7270/Q2KW5J9D
					More data for this Ligand-Target Pair
Pirin (Homo sapiens (Human))	BDBM50234079 (CHEMBL4096048 | US9701664, Example 80) Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2NCCCc2c1 Show InChI InChI=1S/C26H25N3O4/c1-16-4-7-20(28-25(30)19-6-9-23-24(14-19)33-12-11-32-23)15-22(16)29-26(31)18-5-8-21-17(13-18)3-2-10-27-21/h4-9,13-15,27H,2-3,10-12H2,1H3,(H,28,30)(H,29,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of bisamide probe binding to pirin in human SKOV3 cells by SILAC-based quantitative mass spectrometry pull down assay				J Med Chem 60: 180-201 (2017) Article DOI: 10.1021/acs.jmedchem.6b01055 BindingDB Entry DOI: 10.7270/Q2KW5J9D
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PLK1 (Homo sapiens (Human))	BDBM25121 (4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,...) Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O |r| Show InChI InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.830	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of PLK1 (unknown origin)				ACS Med Chem Lett 9: 1199-1204 (2018) Article DOI: 10.1021/acsmedchemlett.8b00364 BindingDB Entry DOI: 10.7270/Q2GQ7214
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM50428286 (DABRAFENIB | GSK2118436A) Show SMILES CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F Show InChI InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged BRAF V600E mutant expressed in baculovirus expression system				ACS Med Chem Lett 9: 1199-1204 (2018) Article DOI: 10.1021/acsmedchemlett.8b00364 BindingDB Entry DOI: 10.7270/Q2GQ7214
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM610355 (N-(5-amino-2-((dimethylamino)methyl)phenyl)-2-meth...) Show SMILES CN(C)Cc1ccc(N)cc1NC(=O)c1ccc2nc(C)ccc2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM50029085 (CHEBI:83405 | CHEMBL525191 | GDC-0879) Show SMILES OCCn1cc(c(n1)-c1ccncc1)-c1ccc2\C(CCc2c1)=N\O Show InChI InChI=1S/C19H18N4O2/c24-10-9-23-12-17(19(21-23)13-5-7-20-8-6-13)15-1-3-16-14(11-15)2-4-18(16)22-25/h1,3,5-8,11-12,24-25H,2,4,9-10H2/b22-18+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged BRAF V600E mutant expressed in baculovirus expression system				ACS Med Chem Lett 9: 1199-1204 (2018) Article DOI: 10.1021/acsmedchemlett.8b00364 BindingDB Entry DOI: 10.7270/Q2GQ7214
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM50430022 (CHEMBL2144069) Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(C)(C)C#N)cc1Nc1ccc2ncn(C)c(=O)c2c1 Show InChI InChI=1S/C27H25N5O2/c1-17-8-9-21(31-25(33)18-6-5-7-19(12-18)27(2,3)15-28)14-24(17)30-20-10-11-23-22(13-20)26(34)32(4)16-29-23/h5-14,16,30H,1-4H3,(H,31,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged BRAF V600E mutant expressed in baculovirus expression system				ACS Med Chem Lett 9: 1199-1204 (2018) Article DOI: 10.1021/acsmedchemlett.8b00364 BindingDB Entry DOI: 10.7270/Q2GQ7214
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aminopeptidase N (Homo sapiens (Human))	BDBM50570849 (CHEMBL4854733) Show SMILES COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CP(O)(=O)[C@@H](N)CCc1ccccc1 |r| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of APN (unknown origin) using A-AMC as substrate				Citation and Details Article DOI: 10.1016/j.bmcl.2021.128050 BindingDB Entry DOI: 10.7270/Q2445R98
					More data for this Ligand-Target Pair
Aminopeptidase N (Homo sapiens (Human))	BDBM50570849 (CHEMBL4854733) Show SMILES COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CP(O)(=O)[C@@H](N)CCc1ccccc1 |r| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of APN (unknown origin) using A-AMC as substrate				Citation and Details Article DOI: 10.1016/j.bmcl.2021.128050 BindingDB Entry DOI: 10.7270/Q2445R98
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM610135 ((R)-N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbox...) Show SMILES CN1CC[C@H](C1)Oc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM99471 (US8497274, 32) Show SMILES Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged BRAF V600E mutant expressed in baculovirus expression system				ACS Med Chem Lett 9: 1199-1204 (2018) Article DOI: 10.1021/acsmedchemlett.8b00364 BindingDB Entry DOI: 10.7270/Q2GQ7214
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aminopeptidase N (Homo sapiens (Human))	BDBM50570850 (CHEMBL4877339) Show SMILES CC(C)C[C@H](CP(O)(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of APN (unknown origin) using A-AMC as substrate				Citation and Details Article DOI: 10.1016/j.bmcl.2021.128050 BindingDB Entry DOI: 10.7270/Q2445R98
					More data for this Ligand-Target Pair
Aminopeptidase N (Homo sapiens (Human))	BDBM50570850 (CHEMBL4877339) Show SMILES CC(C)C[C@H](CP(O)(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of APN (unknown origin) using A-AMC as substrate				Citation and Details Article DOI: 10.1016/j.bmcl.2021.128050 BindingDB Entry DOI: 10.7270/Q2445R98
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM50234074 (CHEMBL4070633 | US9701664, Example 39) Show SMILES Cc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C Show InChI InChI=1S/C27H23N3O4/c1-16-3-8-21(29-26(31)20-7-10-24-25(14-20)34-12-11-33-24)15-23(16)30-27(32)19-6-9-22-18(13-19)5-4-17(2)28-22/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)(H,30,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of 17-AAG-induced HSF1 pathway in human U20S cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addit...				J Med Chem 60: 180-201 (2017) Article DOI: 10.1021/acs.jmedchem.6b01055 BindingDB Entry DOI: 10.7270/Q2KW5J9D
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM50234074 (CHEMBL4070633 | US9701664, Example 39) Show SMILES Cc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C Show InChI InChI=1S/C27H23N3O4/c1-16-3-8-21(29-26(31)20-7-10-24-25(14-20)34-12-11-33-24)15-23(16)30-27(32)19-6-9-22-18(13-19)5-4-17(2)28-22/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)(H,30,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of 17-AAG-induced HSF1 pathway in human U20S cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addit...				J Med Chem 60: 180-201 (2017) Article DOI: 10.1021/acs.jmedchem.6b01055 BindingDB Entry DOI: 10.7270/Q2KW5J9D
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM610145 (N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...) Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCCN3CCCC3)ccc2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM610136 (N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...) Show SMILES CN1CCC(CC1)Oc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Aminopeptidase N (Homo sapiens (Human))	BDBM50076744 (CHEMBL3416733) Show SMILES CC(C)C[C@H](CP(O)(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of APN (unknown origin) using A-AMC as substrate				Citation and Details Article DOI: 10.1016/j.bmcl.2021.128050 BindingDB Entry DOI: 10.7270/Q2445R98
					More data for this Ligand-Target Pair
Aminopeptidase N (Homo sapiens (Human))	BDBM50076744 (CHEMBL3416733) Show SMILES CC(C)C[C@H](CP(O)(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	3.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of APN (unknown origin) using A-AMC as substrate				Citation and Details Article DOI: 10.1016/j.bmcl.2021.128050 BindingDB Entry DOI: 10.7270/Q2445R98
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM610253 (N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...) Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1cc(F)c2ncccc2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM610133 (N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...) Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1cnc2ccccc2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM610137 (N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...) Show SMILES CN(C)CCCOc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM610132 (N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...) Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2cnccc2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM610355 (N-(5-amino-2-((dimethylamino)methyl)phenyl)-2-meth...) Show SMILES CN(C)Cc1ccc(N)cc1NC(=O)c1ccc2nc(C)ccc2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM50234073 (CHEMBL4063330 | US9701664, Example 1) Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2ncccc2c1 Show InChI InChI=1S/C26H21N3O4/c1-16-4-7-20(28-25(30)19-6-9-23-24(14-19)33-12-11-32-23)15-22(16)29-26(31)18-5-8-21-17(13-18)3-2-10-27-21/h2-10,13-15H,11-12H2,1H3,(H,28,30)(H,29,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars		n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM50428286 (DABRAFENIB | GSK2118436A) Show SMILES CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F Show InChI InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of recombinant human full length GST-tagged BRAF expressed in baculovirus expression system				ACS Med Chem Lett 9: 1199-1204 (2018) Article DOI: 10.1021/acsmedchemlett.8b00364 BindingDB Entry DOI: 10.7270/Q2GQ7214
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM50234082 (CHEMBL4088624 | US9701664, Example 52) Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCCN3CCCCC3)ccc2c1 Show InChI InChI=1S/C34H36N4O5/c1-23-6-10-27(35-33(39)26-8-12-30-31(21-26)42-19-18-41-30)22-29(23)37-34(40)25-7-11-28-24(20-25)9-13-32(36-28)43-17-5-16-38-14-3-2-4-15-38/h6-13,20-22H,2-5,14-19H2,1H3,(H,35,39)(H,37,40)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents		n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM610162 ((S)-N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbox...) Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCN3CC[C@H](F)C3)ccc2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM610140 ((S)-N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbox...) Show SMILES CN1CCC[C@H]1COc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM610140 ((S)-N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbox...) Show SMILES CN1CCC[C@H]1COc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM610022 (N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...) Show SMILES COCCOc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM50234090 (CHEMBL4069552 | US9701664, Example 2) Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2ccncc2c1 Show InChI InChI=1S/C26H21N3O4/c1-16-2-6-21(28-25(30)19-5-7-23-24(13-19)33-11-10-32-23)14-22(16)29-26(31)18-4-3-17-8-9-27-15-20(17)12-18/h2-9,12-15H,10-11H2,1H3,(H,28,30)(H,29,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM610143 (N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...) Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCN3CCCCC3)ccc2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM50234078 (CHEMBL4087666 | US9701664, Example 63) Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1 Show InChI InChI=1S/C32H32N4O5/c1-21-4-8-25(33-31(37)24-6-10-28-29(19-24)40-17-16-39-28)20-27(21)35-32(38)23-5-9-26-22(18-23)7-11-30(34-26)41-15-14-36-12-2-3-13-36/h4-11,18-20H,2-3,12-17H2,1H3,(H,33,37)(H,35,38)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem		n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM50234074 (CHEMBL4070633 | US9701664, Example 39) Show SMILES Cc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C Show InChI InChI=1S/C27H23N3O4/c1-16-3-8-21(29-26(31)20-7-10-24-25(14-20)34-12-11-33-24)15-23(16)30-27(32)19-6-9-22-18(13-19)5-4-17(2)28-22/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)(H,30,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars		n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM610135 ((R)-N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbox...) Show SMILES CN1CC[C@H](C1)Oc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM99471 (US8497274, 32) Show SMILES Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
The Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of recombinant human full length GST-tagged BRAF expressed in baculovirus expression system				ACS Med Chem Lett 9: 1199-1204 (2018) Article DOI: 10.1021/acsmedchemlett.8b00364 BindingDB Entry DOI: 10.7270/Q2GQ7214
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aminopeptidase N (Homo sapiens (Human))	BDBM50570851 (CHEMBL4853049) Show SMILES CC(C)C[C@H](CP(O)(=O)[C@@H](N)CCc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12 |r| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of APN (unknown origin) using A-AMC as substrate				Citation and Details Article DOI: 10.1016/j.bmcl.2021.128050 BindingDB Entry DOI: 10.7270/Q2445R98
					More data for this Ligand-Target Pair
Aminopeptidase N (Homo sapiens (Human))	BDBM50570851 (CHEMBL4853049) Show SMILES CC(C)C[C@H](CP(O)(=O)[C@@H](N)CCc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12 |r| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of APN (unknown origin) using A-AMC as substrate				Citation and Details Article DOI: 10.1016/j.bmcl.2021.128050 BindingDB Entry DOI: 10.7270/Q2445R98
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM610136 (N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...) Show SMILES CN1CCC(CC1)Oc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM610137 (N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...) Show SMILES CN(C)CCCOc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM610143 (N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...) Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCN3CCCCC3)ccc2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM610023 (N-(4-methyl-3-(2-oxo-2H-chromene-6-carboxamido)phe...) Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2oc(=O)ccc2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM610377 (N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...) Show SMILES Fc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCCN3CCCC3)ccc2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM610181 (N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...) Show SMILES CNCCCOc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM610256 (N-(2-bromo-5-(2,3-dihydrobenzo[b][1,4]dioxine-6-ca...) Show SMILES Brc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2ncccc2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM610128 (N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...) Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1cnc2cnccc2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Endoplasmic reticulum aminopeptidase 2 (Homo sapiens (Human))	BDBM50076744 (CHEMBL3416733) Show SMILES CC(C)C[C@H](CP(O)(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human ERAP2 using R-AMC as substrate incubated for 5 to 10 mins by fluorescence based assay				Citation and Details Article DOI: 10.1016/j.bmcl.2021.128050 BindingDB Entry DOI: 10.7270/Q2445R98
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM610132 (N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...) Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2cnccc2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair
Heat shock factor protein 1 (Homo sapiens (Human))	BDBM610133 (N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamid...) Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1cnc2ccccc2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2WW7NSG
					More data for this Ligand-Target Pair

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