Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50009065   

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
H2-K region expressed gene 2, rat orthologue (Rattus norvegicus)	BDBM50079854 ((S)-2-(3-Cyclohexyl-propylamino)-pentanoic acid [(...) Show SMILES CCC[C@H](NCCCC1CCCCC1)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CC(C)C)C(N)=O Show InChI InChI=1S/C25H48N4O3/c1-5-11-20(27-16-10-15-19-13-8-7-9-14-19)24(31)28-21(12-6-2)25(32)29-22(23(26)30)17-18(3)4/h18-22,27H,5-17H2,1-4H3,(H2,26,30)(H,28,31)(H,29,32)/t20-,21-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...				Bioorg Med Chem Lett 9: 2115-8 (1999) BindingDB Entry DOI: 10.7270/Q2J67G3F
					More data for this Ligand-Target Pair
H2-K region expressed gene 2, rat orthologue (Rattus norvegicus)	BDBM50079848 ((S)-2-(3-Cyclohexyl-propylamino)-2-methyl-pentanoi...) Show SMILES CCC[C@H](NC(=O)[C@](C)(CCC)NCCCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(N)=O Show InChI InChI=1S/C26H50N4O3/c1-6-12-21(24(32)29-22(23(27)31)18-19(3)4)30-25(33)26(5,16-7-2)28-17-11-15-20-13-9-8-10-14-20/h19-22,28H,6-18H2,1-5H3,(H2,27,31)(H,29,32)(H,30,33)/t21-,22-,26-/m0/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...				Bioorg Med Chem Lett 9: 2115-8 (1999) BindingDB Entry DOI: 10.7270/Q2J67G3F
					More data for this Ligand-Target Pair
H2-K region expressed gene 2, rat orthologue (Rattus norvegicus)	BDBM50079845 ((S)-2-[(R)-3-(3-Cyclohexyl-propylamino)-2-oxo-3-pr...) Show SMILES CCC[C@H](N1CC[C@@](CCC)(NCCCC2CCCCC2)C1=O)C(=O)N[C@@H](CC(C)C)C(N)=O Show InChI InChI=1S/C27H50N4O3/c1-5-11-23(25(33)30-22(24(28)32)19-20(3)4)31-18-16-27(15-6-2,26(31)34)29-17-10-14-21-12-8-7-9-13-21/h20-23,29H,5-19H2,1-4H3,(H2,28,32)(H,30,33)/t22-,23-,27+/m0/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...				Bioorg Med Chem Lett 9: 2115-8 (1999) BindingDB Entry DOI: 10.7270/Q2J67G3F
					More data for this Ligand-Target Pair
H2-K region expressed gene 2, rat orthologue (Rattus norvegicus)	BDBM50079846 (CHEMBL63598 | N-Butyl-N'-{(S)-2-[(R)-3-(3-cyclohex...) Show SMILES CCCCN(NC(=O)[C@H](CCC)N1CC[C@@](CCCO)(NCCCC2CCCCC2)C1=O)C(=O)OCC Show InChI InChI=1S/C28H52N4O5/c1-4-7-20-32(27(36)37-6-3)30-25(34)24(13-5-2)31-21-18-28(26(31)35,17-12-22-33)29-19-11-16-23-14-9-8-10-15-23/h23-24,29,33H,4-22H2,1-3H3,(H,30,34)/t24-,28+/m0/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...				Bioorg Med Chem Lett 9: 2115-8 (1999) BindingDB Entry DOI: 10.7270/Q2J67G3F
					More data for this Ligand-Target Pair
H2-K region expressed gene 2, rat orthologue (Rattus norvegicus)	BDBM50079850 (CHEMBL67011 | N-Butyl-N'-{(S)-2-[(R)-3-(3-cyclohex...) Show SMILES CCCCN(NC(=O)[C@H](CCC)N1CC[C@@](CCCNC(N)=N)(NCCCC2CCCCC2)C1=O)C(=O)OCC Show InChI InChI=1S/C29H55N7O4/c1-4-7-21-36(28(39)40-6-3)34-25(37)24(13-5-2)35-22-18-29(26(35)38,17-12-19-32-27(30)31)33-20-11-16-23-14-9-8-10-15-23/h23-24,33H,4-22H2,1-3H3,(H,34,37)(H4,30,31,32)/t24-,29+/m0/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...				Bioorg Med Chem Lett 9: 2115-8 (1999) BindingDB Entry DOI: 10.7270/Q2J67G3F
					More data for this Ligand-Target Pair
H2-K region expressed gene 2, rat orthologue (Rattus norvegicus)	BDBM50079844 (CHEMBL66358 | N-Butyl-N'-{(S)-2-[(R)-3-(3-cyclohex...) Show SMILES CCCCN(NC(=O)[C@H](CCC)N1CC[C@@](CCC)(NCCCC2CCCCC2)C1=O)C(=O)OCC Show InChI InChI=1S/C28H52N4O4/c1-5-9-21-32(27(35)36-8-4)30-25(33)24(14-6-2)31-22-19-28(18-7-3,26(31)34)29-20-13-17-23-15-11-10-12-16-23/h23-24,29H,5-22H2,1-4H3,(H,30,33)/t24-,28+/m0/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...				Bioorg Med Chem Lett 9: 2115-8 (1999) BindingDB Entry DOI: 10.7270/Q2J67G3F
					More data for this Ligand-Target Pair
H2-K region expressed gene 2, rat orthologue (Rattus norvegicus)	BDBM50079833 ((S)-2-[(R)-3-(3-Cyclohexyl-propylamino)-2-oxo-pyrr...) Show SMILES CCC[C@H](N1CC[C@@H](NCCCC2CCCCC2)C1=O)C(=O)N[C@@H](CC(C)C)C(N)=O Show InChI InChI=1S/C24H44N4O3/c1-4-9-21(23(30)27-20(22(25)29)16-17(2)3)28-15-13-19(24(28)31)26-14-8-12-18-10-6-5-7-11-18/h17-21,26H,4-16H2,1-3H3,(H2,25,29)(H,27,30)/t19-,20+,21+/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	760	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...				Bioorg Med Chem Lett 9: 2115-8 (1999) BindingDB Entry DOI: 10.7270/Q2J67G3F
					More data for this Ligand-Target Pair
H2-K region expressed gene 2, rat orthologue (Rattus norvegicus)	BDBM50079842 (CHEMBL292053 | N-Butyl-N'-{(S)-2-[(R)-3-(3-cyclohe...) Show SMILES CCCCN(NC(=O)[C@H](CCC)N1CC[C@@H](NCCCC2CCCCC2)C1=O)C(=O)OCC Show InChI InChI=1S/C25H46N4O4/c1-4-7-18-29(25(32)33-6-3)27-23(30)22(12-5-2)28-19-16-21(24(28)31)26-17-11-15-20-13-9-8-10-14-20/h20-22,26H,4-19H2,1-3H3,(H,27,30)/t21-,22+/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	780	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...				Bioorg Med Chem Lett 9: 2115-8 (1999) BindingDB Entry DOI: 10.7270/Q2J67G3F
					More data for this Ligand-Target Pair
H2-K region expressed gene 2, rat orthologue (Rattus norvegicus)	BDBM50079847 (1-(3-Cyclohexyl-propylamino)-cyclopentanecarboxyli...) Show SMILES CCC[C@H](NC(=O)C1(CCCC1)NCCCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(N)=O Show InChI InChI=1S/C26H48N4O3/c1-4-11-21(24(32)29-22(23(27)31)18-19(2)3)30-25(33)26(15-8-9-16-26)28-17-10-14-20-12-6-5-7-13-20/h19-22,28H,4-18H2,1-3H3,(H2,27,31)(H,29,32)(H,30,33)/t21-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...				Bioorg Med Chem Lett 9: 2115-8 (1999) BindingDB Entry DOI: 10.7270/Q2J67G3F
					More data for this Ligand-Target Pair
H2-K region expressed gene 2, rat orthologue (Rattus norvegicus)	BDBM50079852 ((S)-2-[(S)-3-(3-Cyclohexyl-propylamino)-2-oxo-3-pr...) Show SMILES CCC[C@H](N1CC[C@](CCC)(NCCCC2CCCCC2)C1=O)C(=O)N[C@@H](CC(C)C)C(N)=O Show InChI InChI=1S/C27H50N4O3/c1-5-11-23(25(33)30-22(24(28)32)19-20(3)4)31-18-16-27(15-6-2,26(31)34)29-17-10-14-21-12-8-7-9-13-21/h20-23,29H,5-19H2,1-4H3,(H2,28,32)(H,30,33)/t22-,23-,27-/m0/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...				Bioorg Med Chem Lett 9: 2115-8 (1999) BindingDB Entry DOI: 10.7270/Q2J67G3F
					More data for this Ligand-Target Pair
H2-K region expressed gene 2, rat orthologue (Rattus norvegicus)	BDBM50079843 (CHEMBL68009 | N'-{(S)-2-[(R)-3-(3-Cyclohexyl-propy...) Show SMILES CCC[C@H](N1CC[C@@H](NCCCC2CCCCC2)C1=O)C(=O)NN(CC(C)C)C(=O)OCC Show InChI InChI=1S/C25H46N4O4/c1-5-11-22(23(30)27-29(18-19(3)4)25(32)33-6-2)28-17-15-21(24(28)31)26-16-10-14-20-12-8-7-9-13-20/h19-22,26H,5-18H2,1-4H3,(H,27,30)/t21-,22+/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...				Bioorg Med Chem Lett 9: 2115-8 (1999) BindingDB Entry DOI: 10.7270/Q2J67G3F
					More data for this Ligand-Target Pair
H2-K region expressed gene 2, rat orthologue (Rattus norvegicus)	BDBM50079834 ((S)-2-[(S)-3-(3-Cyclohexyl-propylamino)-2-oxo-pyrr...) Show SMILES CCC[C@H](N1CC[C@H](NCCCC2CCCCC2)C1=O)C(=O)N[C@@H](CC(C)C)C(N)=O Show InChI InChI=1S/C24H44N4O3/c1-4-9-21(23(30)27-20(22(25)29)16-17(2)3)28-15-13-19(24(28)31)26-14-8-12-18-10-6-5-7-11-18/h17-21,26H,4-16H2,1-3H3,(H2,25,29)(H,27,30)/t19-,20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...				Bioorg Med Chem Lett 9: 2115-8 (1999) BindingDB Entry DOI: 10.7270/Q2J67G3F
					More data for this Ligand-Target Pair
H2-K region expressed gene 2, rat orthologue (Rattus norvegicus)	BDBM50079853 ((S)-2-[(R)-3-(3-Cyclohexyl-propylamino)-2-oxo-pyrr...) Show SMILES CCCCN(CCCC)NC(=O)[C@H](CCC)N1CC[C@@H](NCCCC2CCCCC2)C1=O Show InChI InChI=1S/C26H50N4O2/c1-4-7-19-29(20-8-5-2)28-25(31)24(13-6-3)30-21-17-23(26(30)32)27-18-12-16-22-14-10-9-11-15-22/h22-24,27H,4-21H2,1-3H3,(H,28,31)/t23-,24+/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...				Bioorg Med Chem Lett 9: 2115-8 (1999) BindingDB Entry DOI: 10.7270/Q2J67G3F
					More data for this Ligand-Target Pair
H2-K region expressed gene 2, rat orthologue (Rattus norvegicus)	BDBM50079849 ((R)-2-[(R)-3-(3-Cyclohexyl-propylamino)-2-oxo-3-pr...) Show SMILES CCC[C@@H](N1CC[C@@](CCC)(NCCCC2CCCCC2)C1=O)C(=O)N[C@@H](CC(C)C)C(N)=O Show InChI InChI=1S/C27H50N4O3/c1-5-11-23(25(33)30-22(24(28)32)19-20(3)4)31-18-16-27(15-6-2,26(31)34)29-17-10-14-21-12-8-7-9-13-21/h20-23,29H,5-19H2,1-4H3,(H2,28,32)(H,30,33)/t22-,23+,27+/m0/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...				Bioorg Med Chem Lett 9: 2115-8 (1999) BindingDB Entry DOI: 10.7270/Q2J67G3F
					More data for this Ligand-Target Pair
H2-K region expressed gene 2, rat orthologue (Rattus norvegicus)	BDBM50079841 ((R)-2-[(S)-3-(3-Cyclohexyl-propylamino)-2-oxo-3-pr...) Show SMILES CCC[C@@H](N1CC[C@](CCC)(NCCCC2CCCCC2)C1=O)C(=O)N[C@@H](CC(C)C)C(N)=O Show InChI InChI=1S/C27H50N4O3/c1-5-11-23(25(33)30-22(24(28)32)19-20(3)4)31-18-16-27(15-6-2,26(31)34)29-17-10-14-21-12-8-7-9-13-21/h20-23,29H,5-19H2,1-4H3,(H2,28,32)(H,30,33)/t22-,23+,27-/m0/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...				Bioorg Med Chem Lett 9: 2115-8 (1999) BindingDB Entry DOI: 10.7270/Q2J67G3F
					More data for this Ligand-Target Pair
H2-K region expressed gene 2, rat orthologue (Rattus norvegicus)	BDBM50079851 (CHEMBL441797 | N'-{(S)-2-[(R)-3-(3-Cyclohexyl-prop...) Show SMILES CCC[C@H](N1CC[C@@H](NCCCC2CCCCC2)C1=O)C(=O)NN(CC(C)C)C(N)=O Show InChI InChI=1S/C23H43N5O3/c1-4-9-20(21(29)26-28(23(24)31)16-17(2)3)27-15-13-19(22(27)30)25-14-8-12-18-10-6-5-7-11-18/h17-20,25H,4-16H2,1-3H3,(H2,24,31)(H,26,29)/t19-,20+/m1/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...				Bioorg Med Chem Lett 9: 2115-8 (1999) BindingDB Entry DOI: 10.7270/Q2J67G3F
					More data for this Ligand-Target Pair