Compile Data Set for Download or QSAR

Found 32 hits with Last Name = 'gerstenecker' and Initial = 's'   

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
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50583520 (CHEMBL5094006) Show SMILES CCc1cccc(CC)c1NC(=O)c1ccn-2c1CCc1cnc(Nc3ccc(cc3NC(=O)C=C)N3CCN(C)CC3)nc-21 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	0.830	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full length N-terminal GST-fused MPS1 (1 to 857 residues) using histone H3 as substrate by TR-FRET assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01165 BindingDB Entry DOI: 10.7270/Q2T157JC
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50583520 (CHEMBL5094006) Show SMILES CCc1cccc(CC)c1NC(=O)c1ccn-2c1CCc1cnc(Nc3ccc(cc3NC(=O)C=C)N3CCN(C)CC3)nc-21 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	14.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of human full length N-terminal GST-fused MPS1 (1 to 857 residues) assessed as inhibition constant by TR-FRET assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01165 BindingDB Entry DOI: 10.7270/Q2T157JC
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50511169 (CHEMBL4551377) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(N)nc(N)c1 |r| Show InChI InChI=1S/C20H26N6O2.2C2HF3O2/c21-15(9-13-5-2-1-3-6-13)20(28)26-8-4-7-16(26)19(27)24-12-14-10-17(22)25-18(23)11-14;2*3-2(4,5)1(6)7/h1-3,5-6,10-11,15-16H,4,7-9,12,21H2,(H,24,27)(H4,22,23,25);2*(H,6,7)/t15-,16+;;/m1../s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Philipps-University Marburg Curated by ChEMBL					Assay Description Inhibition of human alpha-thrombin using varying levels of Tos-Gly-Pro-Arg-AMC-TFA as substrate by fluorescence based Michaelis-Menten equation analy...				J Med Chem 63: 3274-3289 (2020) Article DOI: 10.1021/acs.jmedchem.9b02061 BindingDB Entry DOI: 10.7270/Q2WM1HRB
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50511166 (CHEMBL4513436) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1 |r| Show InChI InChI=1S/C20H25N5O2.2C2HF3O2/c21-16(11-14-5-2-1-3-6-14)20(27)25-10-4-7-17(25)19(26)24-13-15-8-9-18(22)23-12-15;2*3-2(4,5)1(6)7/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13,21H2,(H2,22,23)(H,24,26);2*(H,6,7)/t16-,17+;;/m1../s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Philipps-University Marburg Curated by ChEMBL					Assay Description Inhibition of human alpha-thrombin using varying levels of Tos-Gly-Pro-Arg-AMC-TFA as substrate by fluorescence based Michaelis-Menten equation analy...				J Med Chem 63: 3274-3289 (2020) Article DOI: 10.1021/acs.jmedchem.9b02061 BindingDB Entry DOI: 10.7270/Q2WM1HRB
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50511167 (CHEMBL4563187) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccnc(N)c1 |r| Show InChI InChI=1S/C20H25N5O2.2C2HF3O2/c21-16(11-14-5-2-1-3-6-14)20(27)25-10-4-7-17(25)19(26)24-13-15-8-9-23-18(22)12-15;2*3-2(4,5)1(6)7/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13,21H2,(H2,22,23)(H,24,26);2*(H,6,7)/t16-,17+;;/m1../s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	379	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Philipps-University Marburg Curated by ChEMBL					Assay Description Inhibition of human alpha-thrombin using varying levels of Tos-Gly-Pro-Arg-AMC-TFA as substrate by fluorescence based Michaelis-Menten equation analy...				J Med Chem 63: 3274-3289 (2020) Article DOI: 10.1021/acs.jmedchem.9b02061 BindingDB Entry DOI: 10.7270/Q2WM1HRB
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50511168 (CHEMBL4465587) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccncc1 |r| Show InChI InChI=1S/C26H28N4O2.2C2HF3O2/c27-24(23(20-8-3-1-4-9-20)21-10-5-2-6-11-21)26(32)30-17-7-12-22(30)25(31)29-18-19-13-15-28-16-14-19;2*3-2(4,5)1(6)7/h1-6,8-11,13-16,22-24H,7,12,17-18,27H2,(H,29,31);2*(H,6,7)/t22-,24+;;/m0../s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.21E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Philipps-University Marburg Curated by ChEMBL					Assay Description Inhibition of human alpha-thrombin using varying levels of Tos-Gly-Pro-Arg-AMC-TFA as substrate by fluorescence based Michaelis-Menten equation analy...				J Med Chem 63: 3274-3289 (2020) Article DOI: 10.1021/acs.jmedchem.9b02061 BindingDB Entry DOI: 10.7270/Q2WM1HRB
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM258444 (US9512130, 2) Show SMILES COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F Show InChI InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase 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
TBA					Assay Description Inhibition of recombinant human full length N-terminal GST-fused MPS1 (1 to 857 residues) using histone H3 as substrate by TR-FRET assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01165 BindingDB Entry DOI: 10.7270/Q2T157JC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM532292 (JGS79C | N-(2,6-diethylphenyl)-2-[2-methoxy-4-(4-m...) Show SMILES CCc1cccc(CC)c1NC(=O)c1ccn-2c1CCc1cnc(Nc3ccc(cc3OC)N3CCN(C)CC3)nc-21 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase 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
TBA					Assay Description Inhibition of recombinant human full length N-terminal GST-fused MPS1 (1 to 857 residues) using histone H3 as substrate by TR-FRET assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01165 BindingDB Entry DOI: 10.7270/Q2T157JC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM258444 (US9512130, 2) Show SMILES COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F Show InChI InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase 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
TBA					Assay Description Displacement of tracer K9 from NanoLuc-fused MPS1 (unknown origin) expressed in HEK293T cells measured after 2 hrs by NanoBRET assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01165 BindingDB Entry DOI: 10.7270/Q2T157JC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM532292 (JGS79C | N-(2,6-diethylphenyl)-2-[2-methoxy-4-(4-m...) Show SMILES CCc1cccc(CC)c1NC(=O)c1ccn-2c1CCc1cnc(Nc3ccc(cc3OC)N3CCN(C)CC3)nc-21 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	4.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of tracer K9 from NanoLuc-fused MPS1 (unknown origin) expressed in HEK293T cells measured after 2 hrs by NanoBRET assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01165 BindingDB Entry DOI: 10.7270/Q2T157JC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50583521 (CHEMBL5077230) Show SMILES CCC(=O)Nc1cc(ccc1Nc1ncc2CCc3c(ccn3-c2n1)C(=O)Nc1c(CC)cccc1CC)N1CCN(C)CC1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	9.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full length N-terminal GST-fused MPS1 (1 to 857 residues) using histone H3 as substrate by TR-FRET assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01165 BindingDB Entry DOI: 10.7270/Q2T157JC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50446445 (CHEMBL2140523) Show SMILES COc1cc(OC2CCN(C)CC2)ccc1Nc1ncc2n(C)c(=O)n(C3CCCC3)c2n1 Show InChI InChI=1S/C24H32N6O3/c1-28-12-10-17(11-13-28)33-18-8-9-19(21(14-18)32-3)26-23-25-15-20-22(27-23)30(24(31)29(20)2)16-6-4-5-7-16/h8-9,14-17H,4-7,10-13H2,1-3H3,(H,25,26,27)	PDB MMDB 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	9.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full length N-terminal GST-fused MPS1 (1 to 857 residues) using histone H3 as substrate by TR-FRET assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01165 BindingDB Entry DOI: 10.7270/Q2T157JC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50583520 (CHEMBL5094006) Show SMILES CCc1cccc(CC)c1NC(=O)c1ccn-2c1CCc1cnc(Nc3ccc(cc3NC(=O)C=C)N3CCN(C)CC3)nc-21 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full length N-terminal GST-fused MPS1 (1 to 857 residues) using histone H3 as substrate by TR-FRET assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01165 BindingDB Entry DOI: 10.7270/Q2T157JC
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50583520 (CHEMBL5094006) Show SMILES CCc1cccc(CC)c1NC(=O)c1ccn-2c1CCc1cnc(Nc3ccc(cc3NC(=O)C=C)N3CCN(C)CC3)nc-21 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full length N-terminal GST-fused MPS1 (1 to 857 residues) using histone H3 as substrate measured after 4 hrs in prese...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01165 BindingDB Entry DOI: 10.7270/Q2T157JC
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50583520 (CHEMBL5094006) Show SMILES CCc1cccc(CC)c1NC(=O)c1ccn-2c1CCc1cnc(Nc3ccc(cc3NC(=O)C=C)N3CCN(C)CC3)nc-21 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full length N-terminal GST-fused MPS1 (1 to 857 residues) using histone H3 as substrate measured after 2 hrs in prese...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01165 BindingDB Entry DOI: 10.7270/Q2T157JC
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50583520 (CHEMBL5094006) Show SMILES CCc1cccc(CC)c1NC(=O)c1ccn-2c1CCc1cnc(Nc3ccc(cc3NC(=O)C=C)N3CCN(C)CC3)nc-21 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of tracer K9 from NanoLuc-fused MPS1 (unknown origin) expressed in HEK293T cells measured after 2 hrs by NanoBRET assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01165 BindingDB Entry DOI: 10.7270/Q2T157JC
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50583520 (CHEMBL5094006) Show SMILES CCc1cccc(CC)c1NC(=O)c1ccn-2c1CCc1cnc(Nc3ccc(cc3NC(=O)C=C)N3CCN(C)CC3)nc-21 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full length N-terminal GST-fused MPS1 (1 to 857 residues) using histone H3 as substrate measured after 1 hr in presen...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01165 BindingDB Entry DOI: 10.7270/Q2T157JC
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50583521 (CHEMBL5077230) Show SMILES CCC(=O)Nc1cc(ccc1Nc1ncc2CCc3c(ccn3-c2n1)C(=O)Nc1c(CC)cccc1CC)N1CCN(C)CC1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of tracer K9 from NanoLuc-fused MPS1 (unknown origin) expressed in HEK293T cells measured after 2 hrs by NanoBRET assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01165 BindingDB Entry DOI: 10.7270/Q2T157JC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50583520 (CHEMBL5094006) Show SMILES CCc1cccc(CC)c1NC(=O)c1ccn-2c1CCc1cnc(Nc3ccc(cc3NC(=O)C=C)N3CCN(C)CC3)nc-21 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full length N-terminal GST-fused MPS1 (1 to 857 residues) using histone H3 as substrate measured immediately in prese...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01165 BindingDB Entry DOI: 10.7270/Q2T157JC
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50446445 (CHEMBL2140523) Show SMILES COc1cc(OC2CCN(C)CC2)ccc1Nc1ncc2n(C)c(=O)n(C3CCCC3)c2n1 Show InChI InChI=1S/C24H32N6O3/c1-28-12-10-17(11-13-28)33-18-8-9-19(21(14-18)32-3)26-23-25-15-20-22(27-23)30(24(31)29(20)2)16-6-4-5-7-16/h8-9,14-17H,4-7,10-13H2,1-3H3,(H,25,26,27)	PDB MMDB 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	429	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of tracer K9 from NanoLuc-fused MPS1 (unknown origin) expressed in HEK293T cells measured after 2 hrs by NanoBRET assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01165 BindingDB Entry DOI: 10.7270/Q2T157JC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Ribosomal protein S6 kinase beta-2 (Homo sapiens (Human))	BDBM50583520 (CHEMBL5094006) Show SMILES CCc1cccc(CC)c1NC(=O)c1ccn-2c1CCc1cnc(Nc3ccc(cc3NC(=O)C=C)N3CCN(C)CC3)nc-21 Show InChI	KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.65E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant P70S6Kbeta expressed in Sf9 insect cells using [KKRNRTLTK] as substrate in presence of [33P]-ATP by radiometric hotsp...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01165 BindingDB Entry DOI: 10.7270/Q2T157JC
					More data for this Ligand-Target Pair
Fibroblast growth factor receptor 4 (Homo sapiens (Human))	BDBM50583520 (CHEMBL5094006) Show SMILES CCc1cccc(CC)c1NC(=O)c1ccn-2c1CCc1cnc(Nc3ccc(cc3NC(=O)C=C)N3CCN(C)CC3)nc-21 Show InChI	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.75E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant FGFR4 expressed in Sf9 insect cells using poly[Glu:Tyr] 4:1 as substrate in presence of [33P]-ATP by radiometric hots...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01165 BindingDB Entry DOI: 10.7270/Q2T157JC
					More data for this Ligand-Target Pair
MAP kinase-activated protein kinase 3 (Homo sapiens (Human))	BDBM50583520 (CHEMBL5094006) Show SMILES CCc1cccc(CC)c1NC(=O)c1ccn-2c1CCc1cnc(Nc3ccc(cc3NC(=O)C=C)N3CCN(C)CC3)nc-21 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant MAPKAPK3 expressed in Sf9 insect cells using [KKLNRTLSVA] as substrate in presence of [33P]-ATP by radiometric hotspo...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01165 BindingDB Entry DOI: 10.7270/Q2T157JC
					More data for this Ligand-Target Pair
MAP kinase-activated protein kinase 2 (Homo sapiens (Human))	BDBM50583520 (CHEMBL5094006) Show SMILES CCc1cccc(CC)c1NC(=O)c1ccn-2c1CCc1cnc(Nc3ccc(cc3NC(=O)C=C)N3CCN(C)CC3)nc-21 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant MAPKAPK2 expressed in Sf9 insect cells using [KKLNRTLSVA] as substrate in presence of [33P]-ATP by radiometric hotspo...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01165 BindingDB Entry DOI: 10.7270/Q2T157JC
					More data for this Ligand-Target Pair
Serine protease 1 (Bos taurus (bovine))	BDBM50511169 (CHEMBL4551377) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(N)nc(N)c1 |r| Show InChI InChI=1S/C20H26N6O2.2C2HF3O2/c21-15(9-13-5-2-1-3-6-13)20(28)26-8-4-7-16(26)19(27)24-12-14-10-17(22)25-18(23)11-14;2*3-2(4,5)1(6)7/h1-3,5-6,10-11,15-16H,4,7-9,12,21H2,(H,24,27)(H4,22,23,25);2*(H,6,7)/t15-,16+;;/m1../s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	68	n/a	n/a	n/a	n/a	n/a
Philipps-University Marburg Curated by ChEMBL					Assay Description Binding affinity to bovine beta-trypsin in phosphate/HEPES/Tricine/Tris buffer by ITC method				J Med Chem 63: 3274-3289 (2020) Article DOI: 10.1021/acs.jmedchem.9b02061 BindingDB Entry DOI: 10.7270/Q2WM1HRB
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50511168 (CHEMBL4465587) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccncc1 |r| Show InChI InChI=1S/C26H28N4O2.2C2HF3O2/c27-24(23(20-8-3-1-4-9-20)21-10-5-2-6-11-21)26(32)30-17-7-12-22(30)25(31)29-18-19-13-15-28-16-14-19;2*3-2(4,5)1(6)7/h1-6,8-11,13-16,22-24H,7,12,17-18,27H2,(H,29,31);2*(H,6,7)/t22-,24+;;/m0../s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	3.68E+3	n/a	n/a	n/a	n/a	n/a
Philipps-University Marburg Curated by ChEMBL					Assay Description Binding affinity to human alpha-thrombin in phosphate/HEPES/Tricine/Tris buffer by ITC method				J Med Chem 63: 3274-3289 (2020) Article DOI: 10.1021/acs.jmedchem.9b02061 BindingDB Entry DOI: 10.7270/Q2WM1HRB
					More data for this Ligand-Target Pair
Serine protease 1 (Bos taurus (bovine))	BDBM50511166 (CHEMBL4513436) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1 |r| Show InChI InChI=1S/C20H25N5O2.2C2HF3O2/c21-16(11-14-5-2-1-3-6-14)20(27)25-10-4-7-17(25)19(26)24-13-15-8-9-18(22)23-12-15;2*3-2(4,5)1(6)7/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13,21H2,(H2,22,23)(H,24,26);2*(H,6,7)/t16-,17+;;/m1../s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a
Philipps-University Marburg Curated by ChEMBL					Assay Description Binding affinity to bovine beta-trypsin in phosphate/HEPES/Tricine/Tris buffer by ITC method				J Med Chem 63: 3274-3289 (2020) Article DOI: 10.1021/acs.jmedchem.9b02061 BindingDB Entry DOI: 10.7270/Q2WM1HRB
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50511167 (CHEMBL4563187) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccnc(N)c1 |r| Show InChI InChI=1S/C20H25N5O2.2C2HF3O2/c21-16(11-14-5-2-1-3-6-14)20(27)25-10-4-7-17(25)19(26)24-13-15-8-9-23-18(22)12-15;2*3-2(4,5)1(6)7/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13,21H2,(H2,22,23)(H,24,26);2*(H,6,7)/t16-,17+;;/m1../s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	916	n/a	n/a	n/a	n/a	n/a
Philipps-University Marburg Curated by ChEMBL					Assay Description Binding affinity to human alpha-thrombin in phosphate/HEPES/Tricine/Tris buffer by ITC method				J Med Chem 63: 3274-3289 (2020) Article DOI: 10.1021/acs.jmedchem.9b02061 BindingDB Entry DOI: 10.7270/Q2WM1HRB
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50511169 (CHEMBL4551377) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(N)nc(N)c1 |r| Show InChI InChI=1S/C20H26N6O2.2C2HF3O2/c21-15(9-13-5-2-1-3-6-13)20(28)26-8-4-7-16(26)19(27)24-12-14-10-17(22)25-18(23)11-14;2*3-2(4,5)1(6)7/h1-3,5-6,10-11,15-16H,4,7-9,12,21H2,(H,24,27)(H4,22,23,25);2*(H,6,7)/t15-,16+;;/m1../s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a
Philipps-University Marburg Curated by ChEMBL					Assay Description Binding affinity to human alpha-thrombin in phosphate/HEPES/Tricine/Tris buffer by ITC method				J Med Chem 63: 3274-3289 (2020) Article DOI: 10.1021/acs.jmedchem.9b02061 BindingDB Entry DOI: 10.7270/Q2WM1HRB
					More data for this Ligand-Target Pair
Serine protease 1 (Bos taurus (bovine))	BDBM50511168 (CHEMBL4465587) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccncc1 |r| Show InChI InChI=1S/C26H28N4O2.2C2HF3O2/c27-24(23(20-8-3-1-4-9-20)21-10-5-2-6-11-21)26(32)30-17-7-12-22(30)25(31)29-18-19-13-15-28-16-14-19;2*3-2(4,5)1(6)7/h1-6,8-11,13-16,22-24H,7,12,17-18,27H2,(H,29,31);2*(H,6,7)/t22-,24+;;/m0../s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	757	n/a	n/a	n/a	n/a	n/a
Philipps-University Marburg Curated by ChEMBL					Assay Description Displacement of (S)-1-((R)-2-amino-3-phenylpropanoyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide from bovine beta-trypsin in phosphate/HEPES/...				J Med Chem 63: 3274-3289 (2020) Article DOI: 10.1021/acs.jmedchem.9b02061 BindingDB Entry DOI: 10.7270/Q2WM1HRB
					More data for this Ligand-Target Pair
Serine protease 1 (Bos taurus (bovine))	BDBM50511167 (CHEMBL4563187) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccnc(N)c1 |r| Show InChI InChI=1S/C20H25N5O2.2C2HF3O2/c21-16(11-14-5-2-1-3-6-14)20(27)25-10-4-7-17(25)19(26)24-13-15-8-9-23-18(22)12-15;2*3-2(4,5)1(6)7/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13,21H2,(H2,22,23)(H,24,26);2*(H,6,7)/t16-,17+;;/m1../s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a
Philipps-University Marburg Curated by ChEMBL					Assay Description Binding affinity to bovine beta-trypsin in phosphate/HEPES/Tricine/Tris buffer by ITC method				J Med Chem 63: 3274-3289 (2020) Article DOI: 10.1021/acs.jmedchem.9b02061 BindingDB Entry DOI: 10.7270/Q2WM1HRB
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50511166 (CHEMBL4513436) Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1 |r| Show InChI InChI=1S/C20H25N5O2.2C2HF3O2/c21-16(11-14-5-2-1-3-6-14)20(27)25-10-4-7-17(25)19(26)24-13-15-8-9-18(22)23-12-15;2*3-2(4,5)1(6)7/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13,21H2,(H2,22,23)(H,24,26);2*(H,6,7)/t16-,17+;;/m1../s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a
Philipps-University Marburg Curated by ChEMBL					Assay Description Binding affinity to human alpha-thrombin in phosphate/HEPES/Tricine/Tris buffer by ITC method				J Med Chem 63: 3274-3289 (2020) Article DOI: 10.1021/acs.jmedchem.9b02061 BindingDB Entry DOI: 10.7270/Q2WM1HRB
					More data for this Ligand-Target Pair