Compile Data Set for Download or QSAR

Found 76 hits with Last Name = 'daniel' and Initial = 'kb'   

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
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50089657 (CHEMBL3577298) Show SMILES CC1=C(C)C(=O)C(CONC(=O)CCCCCCC(=O)Nc2ccccc2)=C(C)C1=O |c:1,t:27| Show InChI InChI=1S/C24H30N2O5/c1-16-17(2)24(30)20(18(3)23(16)29)15-31-26-22(28)14-10-5-4-9-13-21(27)25-19-11-7-6-8-12-19/h6-8,11-12H,4-5,9-10,13-15H2,1-3H3,(H,25,27)(H,26,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Binding affinity to human Zn2+-HDAC8 assessed as loss of activity by Fluor-de-Lys activity assay				J Med Chem 58: 4812-21 (2015) Article DOI: 10.1021/acs.jmedchem.5b00539 BindingDB Entry DOI: 10.7270/Q2HH6MTX
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50089657 (CHEMBL3577298) Show SMILES CC1=C(C)C(=O)C(CONC(=O)CCCCCCC(=O)Nc2ccccc2)=C(C)C1=O |c:1,t:27| Show InChI InChI=1S/C24H30N2O5/c1-16-17(2)24(30)20(18(3)23(16)29)15-31-26-22(28)14-10-5-4-9-13-21(27)25-19-11-7-6-8-12-19/h6-8,11-12H,4-5,9-10,13-15H2,1-3H3,(H,25,27)(H,26,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Reversible-time dependent inhibition of human wild type HDAC8 by Fluor-de-Lys activity assay				J Med Chem 58: 4812-21 (2015) Article DOI: 10.1021/acs.jmedchem.5b00539 BindingDB Entry DOI: 10.7270/Q2HH6MTX
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC6 using MAZ1600 as fluorogenic substrate measured every 5 mins by optimized homogenous fluorescence based assay				J Med Chem 58: 4812-21 (2015) Article DOI: 10.1021/acs.jmedchem.5b00539 BindingDB Entry DOI: 10.7270/Q2HH6MTX
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50089657 (CHEMBL3577298) Show SMILES CC1=C(C)C(=O)C(CONC(=O)CCCCCCC(=O)Nc2ccccc2)=C(C)C1=O |c:1,t:27| Show InChI InChI=1S/C24H30N2O5/c1-16-17(2)24(30)20(18(3)23(16)29)15-31-26-22(28)14-10-5-4-9-13-21(27)25-19-11-7-6-8-12-19/h6-8,11-12H,4-5,9-10,13-15H2,1-3H3,(H,25,27)(H,26,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC6 using MAZ1600 as fluorogenic substrate measured every 5 mins by optimized homogenous fluorescence based assay				J Med Chem 58: 4812-21 (2015) Article DOI: 10.1021/acs.jmedchem.5b00539 BindingDB Entry DOI: 10.7270/Q2HH6MTX
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC1 using MAZ1600 as fluorogenic substrate measured every 5 mins by optimized homogenous fluorescence based assay				J Med Chem 58: 4812-21 (2015) Article DOI: 10.1021/acs.jmedchem.5b00539 BindingDB Entry DOI: 10.7270/Q2HH6MTX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 3 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC3 using MAZ1600 as fluorogenic substrate measured every 5 mins by optimized homogenous fluorescence based assay				J Med Chem 58: 4812-21 (2015) Article DOI: 10.1021/acs.jmedchem.5b00539 BindingDB Entry DOI: 10.7270/Q2HH6MTX
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	52	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC2 using MAZ1600 as fluorogenic substrate measured every 5 mins by optimized homogenous fluorescence based assay				J Med Chem 58: 4812-21 (2015) Article DOI: 10.1021/acs.jmedchem.5b00539 BindingDB Entry DOI: 10.7270/Q2HH6MTX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50089657 (CHEMBL3577298) Show SMILES CC1=C(C)C(=O)C(CONC(=O)CCCCCCC(=O)Nc2ccccc2)=C(C)C1=O |c:1,t:27| Show InChI InChI=1S/C24H30N2O5/c1-16-17(2)24(30)20(18(3)23(16)29)15-31-26-22(28)14-10-5-4-9-13-21(27)25-19-11-7-6-8-12-19/h6-8,11-12H,4-5,9-10,13-15H2,1-3H3,(H,25,27)(H,26,28)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	149	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC3 using MAZ1600 as fluorogenic substrate measured every 5 mins by optimized homogenous fluorescence based assay				J Med Chem 58: 4812-21 (2015) Article DOI: 10.1021/acs.jmedchem.5b00539 BindingDB Entry DOI: 10.7270/Q2HH6MTX
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50089657 (CHEMBL3577298) Show SMILES CC1=C(C)C(=O)C(CONC(=O)CCCCCCC(=O)Nc2ccccc2)=C(C)C1=O |c:1,t:27| Show InChI InChI=1S/C24H30N2O5/c1-16-17(2)24(30)20(18(3)23(16)29)15-31-26-22(28)14-10-5-4-9-13-21(27)25-19-11-7-6-8-12-19/h6-8,11-12H,4-5,9-10,13-15H2,1-3H3,(H,25,27)(H,26,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	255	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC2 using MAZ1600 as fluorogenic substrate measured every 5 mins by optimized homogenous fluorescence based assay				J Med Chem 58: 4812-21 (2015) Article DOI: 10.1021/acs.jmedchem.5b00539 BindingDB Entry DOI: 10.7270/Q2HH6MTX
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50089657 (CHEMBL3577298) Show SMILES CC1=C(C)C(=O)C(CONC(=O)CCCCCCC(=O)Nc2ccccc2)=C(C)C1=O |c:1,t:27| Show InChI InChI=1S/C24H30N2O5/c1-16-17(2)24(30)20(18(3)23(16)29)15-31-26-22(28)14-10-5-4-9-13-21(27)25-19-11-7-6-8-12-19/h6-8,11-12H,4-5,9-10,13-15H2,1-3H3,(H,25,27)(H,26,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	371	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC1 using MAZ1600 as fluorogenic substrate measured every 5 mins by optimized homogenous fluorescence based assay				J Med Chem 58: 4812-21 (2015) Article DOI: 10.1021/acs.jmedchem.5b00539 BindingDB Entry DOI: 10.7270/Q2HH6MTX
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	1.34E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC8 using MAZ1675 as fluorogenic substrate measured every 5 mins by optimized homogenous fluorescence based assay				J Med Chem 58: 4812-21 (2015) Article DOI: 10.1021/acs.jmedchem.5b00539 BindingDB Entry DOI: 10.7270/Q2HH6MTX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Alpha-1-antitrypsin (Human)	BDBM629189 (US20230339915, Compound 57) Show SMILES CC(C)c1c(C2CC3(C[C@@H](C3)C(O)=O)C2)c2cc(O)ccc2n1-c1ccc(F)c(F)c1 |r,wU:9.11,(3.93,.11,;3.16,-1.22,;3.93,-2.56,;1.62,-1.23,;.71,.01,;1.23,1.46,;2.57,2.23,;1.8,3.57,;3.13,4.34,;2.36,5.67,;1.03,4.9,;2.88,7.12,;4.39,7.4,;1.88,8.3,;.46,2.8,;-.75,-.46,;-2.09,.31,;-3.42,-.46,;-4.76,.29,;-3.42,-2,;-2.09,-2.77,;-.75,-2,;.71,-2.48,;1.2,-3.94,;.21,-5.12,;.74,-6.57,;2.26,-6.83,;2.74,-8.3,;3.24,-5.65,;4.76,-5.92,;2.72,-4.2,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629227 (Synthesis of 4-(6-chloro-1-(4-fluorophenyl)-5-hydr...) Show SMILES COCC(C)(C)c1c(-c2ccc(cc2)C(O)=O)c2cc(O)c(Cl)cc2n1-c1ccc(F)cc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629225 (US20230339915, Compound 170) Show SMILES CC(C)c1c(-c2ccc(cc2C)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |(3.98,.74,;3.18,-.58,;3.93,-1.92,;1.64,-.58,;.74,.66,;1.22,2.12,;2.74,2.41,;3.24,3.87,;2.23,5.03,;.72,4.74,;.22,3.29,;-1.29,2.95,;2.76,6.48,;4.28,6.75,;1.77,7.66,;-.73,.19,;-2.06,.96,;-3.39,.19,;-4.75,.92,;-3.39,-1.35,;-2.06,-2.12,;-.73,-1.35,;.74,-1.83,;1.25,-3.28,;.23,-4.44,;.73,-5.9,;2.24,-6.2,;2.73,-7.66,;3.25,-5.04,;4.75,-5.42,;2.76,-3.58,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629223 (US20230339915, Compound 167) Show SMILES CC(C)c1c(-c2ccc(cc2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629222 (Synthesis of 4-(2-(I-cyano-2-methylpropan-2-yl)-1-...) Show SMILES CC(C)(CC#N)c1c(-c2ccc(cc2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)cc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629221 (Synthesis of 4-(1-(4-fluorophenyl)-5-hydroxy-2-(1-...) Show SMILES COCC(C)(C)c1c(-c2ccc(cc2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)cc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629218 (US20230339915, Compound 148) Show SMILES CC(C)c1c(C2CC3(C2)C[C@](F)(C3)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |r,wU:10.14,wD:10.11,(-1.64,2.1,;-.87,.77,;-1.64,-.56,;.67,.77,;1.58,-.48,;1.1,-1.94,;1.8,-3.31,;.43,-4.01,;-.27,-2.64,;1.13,-5.38,;-.24,-6.08,;-1.62,-6.78,;-.94,-4.71,;.46,-7.46,;-.38,-8.75,;1.99,-7.54,;3.04,-0,;4.38,-.77,;5.71,-0,;7.04,-.77,;5.71,1.54,;4.38,2.31,;3.04,1.54,;1.58,2.02,;1.1,3.48,;2.13,4.62,;1.66,6.09,;.15,6.41,;-.32,7.87,;-.88,5.26,;-2.39,5.58,;-.4,3.8,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629202 (US20230339915, Compound 80) Show SMILES CC(C)c1c(C2CC3(CC(C3)C(O)=O)C2)c2cc(O)ccc2n1-c1ccc(F)cc1 |w:9.11,(4.15,.08,;3.35,-1.24,;4.1,-2.58,;1.81,-1.25,;.91,-0,;1.39,1.46,;.62,2.79,;1.96,3.56,;1.19,4.9,;2.52,5.67,;3.29,4.33,;3.07,7.11,;4.59,7.36,;2.09,8.3,;2.73,2.23,;-.56,-.48,;-1.89,.29,;-3.22,-.48,;-4.59,.24,;-3.22,-2.02,;-1.89,-2.79,;-.56,-2.02,;.91,-2.49,;1.39,-3.95,;2.91,-4.22,;3.44,-5.67,;2.45,-6.85,;2.96,-8.3,;.93,-6.58,;.41,-5.13,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629228 (Synthesis of 4-(4-chloro-1-(4-fluorophenyl)-5-hydr...) Show SMILES COCC(C)(C)c1c(-c2ccc(cc2)C(O)=O)c2c(Cl)c(O)ccc2n1-c1ccc(F)cc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629224 (US20230339915, Compound 168) Show SMILES CC(C)c1c(-c2cccc(c2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629207 (US20230339915, Compound 97) Show SMILES CC(C)c1c(C2CC3(CC(C3)C(O)=O)C2)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |w:9.11,(3.97,.13,;3.17,-1.18,;3.92,-2.53,;1.63,-1.19,;.73,.05,;1.2,1.52,;2.58,2.22,;1.88,3.59,;3.25,4.29,;2.55,5.66,;1.18,4.96,;3.03,7.12,;4.53,7.44,;1.99,8.27,;.5,2.89,;-.74,-.42,;-2.07,.35,;-3.4,-.42,;-4.75,.32,;-3.4,-1.96,;-2.07,-2.73,;-.74,-1.96,;.73,-2.44,;1.21,-3.9,;.21,-5.07,;.72,-6.52,;2.24,-6.81,;2.72,-8.27,;3.24,-5.64,;4.75,-5.92,;2.73,-4.18,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629203 (US20230339915, Compound 89) Show SMILES CC(C)c1c([C@H]2C[C@@H](C2)C(O)=O)c2c(F)c(O)ccc2n1-c1ccc(F)c(C)c1 |r,wU:5.4,wD:7.9,(3.96,1.17,;3.19,-.17,;3.96,-1.5,;1.65,-.17,;.74,1.08,;1.21,2.55,;.44,3.88,;1.78,4.65,;2.55,3.32,;2.22,6.12,;3.72,6.47,;1.17,7.25,;-.72,.6,;-2.06,1.37,;-2.06,2.91,;-3.39,.6,;-4.74,1.34,;-3.39,-.94,;-2.06,-1.71,;-.72,-.94,;.74,-1.41,;1.25,-2.87,;.23,-4.02,;.72,-5.48,;2.23,-5.78,;2.71,-7.25,;3.25,-4.63,;4.74,-5,;2.76,-3.17,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629226 (US20230339915, Compound 172) Show SMILES CC(C)c1c(-c2cncc(c2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629190 (US20230339915, Compound 58) Show SMILES CC(C)c1c(C2CC3(C[C@@H](C3)C(O)=O)C2)c2cc(O)ccc2n1-c1ccc(F)c(F)c1 |r,wD:9.11,(3.93,.11,;3.16,-1.22,;3.93,-2.56,;1.62,-1.23,;.71,.01,;1.23,1.46,;2.57,2.23,;1.8,3.57,;1.03,4.9,;2.36,5.67,;3.13,4.34,;2.88,7.12,;4.39,7.4,;1.88,8.3,;.46,2.8,;-.75,-.46,;-2.09,.31,;-3.42,-.46,;-4.76,.29,;-3.42,-2,;-2.09,-2.77,;-.75,-2,;.71,-2.48,;1.2,-3.94,;.21,-5.12,;.74,-6.57,;2.26,-6.83,;2.74,-8.3,;3.24,-5.65,;4.76,-5.92,;2.72,-4.2,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629219 (US20230339915, Compound 149) Show SMILES CC(C)c1c(C2CC3(C2)C[C@](F)(C3)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |r,wU:10.11,wD:10.14,(-1.64,2.1,;-.87,.77,;-1.64,-.56,;.67,.77,;1.58,-.48,;1.1,-1.94,;1.8,-3.31,;.43,-4.01,;-.27,-2.64,;-.94,-4.71,;-.24,-6.08,;-1.62,-6.78,;1.13,-5.38,;.46,-7.46,;-.38,-8.75,;1.99,-7.54,;3.04,-0,;4.38,-.77,;5.71,-0,;7.04,-.77,;5.71,1.54,;4.38,2.31,;3.04,1.54,;1.58,2.02,;1.1,3.48,;2.13,4.62,;1.66,6.09,;.15,6.41,;-.32,7.87,;-.88,5.26,;-2.39,5.58,;-.4,3.8,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629183 (US20230339915, Compound 22) Show SMILES CC(C)c1c([C@H]2C[C@@](C)(C2)C(O)=O)c2c(F)c(O)c(F)cc2n1-c1ccc(F)c(C)c1 |r,wU:5.4,7.7,wD:7.10,(3.97,1.3,;3.18,-.02,;3.94,-1.36,;1.64,-.01,;.73,1.23,;1.23,2.69,;.46,4.02,;1.79,4.79,;1.04,6.14,;2.56,3.46,;3.15,5.52,;4.47,4.73,;3.16,7.06,;-.73,.76,;-2.07,1.53,;-2.07,3.07,;-3.4,.76,;-4.75,1.5,;-3.4,-.78,;-4.7,-1.61,;-2.07,-1.55,;-.73,-.78,;.73,-1.26,;1.23,-2.72,;.24,-3.9,;.77,-5.35,;2.28,-5.61,;2.8,-7.06,;3.38,-4.41,;4.9,-4.66,;2.74,-2.98,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50089657 (CHEMBL3577298) Show SMILES CC1=C(C)C(=O)C(CONC(=O)CCCCCCC(=O)Nc2ccccc2)=C(C)C1=O |c:1,t:27| Show InChI InChI=1S/C24H30N2O5/c1-16-17(2)24(30)20(18(3)23(16)29)15-31-26-22(28)14-10-5-4-9-13-21(27)25-19-11-7-6-8-12-19/h6-8,11-12H,4-5,9-10,13-15H2,1-3H3,(H,25,27)(H,26,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.84E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC8 using MAZ1675 as fluorogenic substrate measured every 5 mins by optimized homogenous fluorescence based assay				J Med Chem 58: 4812-21 (2015) Article DOI: 10.1021/acs.jmedchem.5b00539 BindingDB Entry DOI: 10.7270/Q2HH6MTX
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629180 (US20230339915, Compound 9) Show SMILES Cc1cc(ccc1F)-n1c(C2CCOCC2)c([C@H]2C[C@@](C2)(C(O)=O)C(F)(F)F)c2cc(O)ccc12 |r,wU:17.18,19.26,wD:19.23,(-2.44,5.92,;-.94,5.6,;-.46,4.14,;1.05,3.82,;2.08,4.96,;1.6,6.43,;.1,6.75,;-.38,8.21,;1.52,2.36,;.62,1.11,;-.92,1.11,;-1.69,-.22,;-3.23,-.22,;-4,1.11,;-3.23,2.44,;-1.69,2.44,;1.52,-.14,;1.05,-1.6,;1.75,-2.97,;.37,-3.67,;-.32,-2.3,;-.8,-4.67,;-.52,-6.19,;-2.25,-4.16,;.73,-5.17,;1.09,-6.67,;.14,-6.59,;2.23,-4.81,;2.99,.34,;4.32,-.43,;5.65,.34,;6.99,-.43,;5.65,1.88,;4.32,2.65,;2.99,1.88,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629181 (US20230339915, Compound 12) Show SMILES Cc1cc(ccc1F)-n1c(C2CCOCC2)c(C2CC3(C[C@@H](C3)C(O)=O)C2)c2cc(O)ccc12 |r,wD:21.25,(4.01,-5.98,;2.5,-5.68,;2.01,-4.22,;.5,-3.92,;-.52,-5.08,;-.03,-6.54,;1.48,-6.84,;1.97,-8.3,;-.03,-2.47,;.88,-1.23,;2.42,-1.23,;3.19,.11,;4.73,.11,;5.5,-1.23,;4.73,-2.56,;3.19,-2.56,;-.03,.02,;.47,1.48,;1.8,2.25,;1.03,3.58,;.26,4.91,;1.6,5.68,;2.37,4.35,;2.1,7.14,;3.61,7.43,;1.09,8.3,;-.3,2.81,;-1.49,-.46,;-2.82,.31,;-4.16,-.46,;-5.5,.3,;-4.16,-2,;-2.82,-2.77,;-1.49,-2,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629182 (US20230339915, Compound 17) Show SMILES Cc1cc(ccc1F)-n1c(C2CCOCC2)c([C@H]2C[C@@](C)(C2)C(O)=O)c2cc(O)ccc12 |r,wU:19.21,17.18,wD:19.24,(4.03,-4.74,;2.52,-4.42,;2,-2.98,;.48,-2.71,;-.51,-3.89,;.02,-5.34,;1.54,-5.61,;2.02,-7.07,;-.02,-1.25,;.89,-.01,;2.43,0,;3.2,1.33,;4.74,1.33,;5.51,0,;4.74,-1.33,;3.2,-1.33,;-.02,1.24,;.45,2.7,;-.32,4.04,;1.02,4.81,;.3,6.17,;1.79,3.47,;2.38,5.53,;3.68,4.71,;2.4,7.07,;-1.48,.76,;-2.81,1.53,;-4.15,.76,;-5.51,1.48,;-4.15,-.78,;-2.81,-1.55,;-1.48,-.78,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629184 (US20230339915, Compound 27) Show SMILES C[C@@]1(C[C@@H](C1)c1c(C2CCOCC2)n(-c2ccc(F)c(Cl)c2)c2ccc(O)cc12)C(O)=O |r,wU:1.0,3.5,wD:1.33,(-.02,5.72,;1.06,4.62,;-.28,3.85,;.49,2.52,;1.83,3.29,;-.02,1.06,;.89,-.18,;2.43,-.17,;3.2,1.16,;4.74,1.16,;5.51,-.17,;4.74,-1.51,;3.2,-1.51,;-.02,-1.43,;.47,-2.89,;-.52,-4.07,;.01,-5.52,;1.53,-5.78,;2.04,-7.23,;2.52,-4.6,;4.01,-4.99,;1.99,-3.15,;-1.48,-.95,;-2.81,-1.72,;-4.15,-.95,;-4.15,.59,;-5.51,1.31,;-2.81,1.36,;-1.48,.59,;1.54,6.08,;3.05,6.41,;.52,7.23,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629185 (US20230339915, Compound 31) Show SMILES OC(=O)C1CC2(C1)CC(C2)c1c(C2CCOCC2)n(-c2ccc(F)c(Cl)c2)c2ccc(O)cc12 |w:3.2,(3.6,7.42,;2.08,7.14,;1.08,8.31,;1.57,5.69,;.24,4.92,;1.01,3.58,;2.34,4.35,;-.32,2.81,;.45,1.48,;1.78,2.25,;-.02,.01,;.89,-1.23,;2.43,-1.23,;3.2,.11,;4.74,.11,;5.51,-1.23,;4.74,-2.56,;3.2,-2.56,;-.02,-2.48,;.47,-3.94,;-.53,-5.11,;-.02,-6.56,;1.49,-6.85,;1.97,-8.31,;2.5,-5.68,;3.99,-6.03,;1.98,-4.22,;-1.48,-2,;-2.81,-2.77,;-4.15,-2,;-4.15,-.46,;-5.51,.26,;-2.81,.31,;-1.48,-.46,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629186 (US20230339915, Compound 32) Show SMILES OC(=O)[C@H]1CC2(C1)CC(C2)c1c(C2CCOCC2)n(-c2ccc(F)c(Cl)c2)c2ccc(O)cc12 |r,wU:3.2,(3.6,7.42,;2.08,7.14,;1.08,8.31,;1.57,5.69,;2.34,4.35,;1.01,3.58,;.24,4.92,;-.32,2.81,;.45,1.48,;1.78,2.25,;-.02,.01,;.89,-1.23,;2.43,-1.23,;3.2,.11,;4.74,.11,;5.51,-1.23,;4.74,-2.56,;3.2,-2.56,;-.02,-2.48,;.47,-3.94,;-.53,-5.11,;-.02,-6.56,;1.49,-6.85,;1.97,-8.31,;2.5,-5.68,;3.99,-6.03,;1.98,-4.22,;-1.48,-2,;-2.81,-2.77,;-4.15,-2,;-4.15,-.46,;-5.51,.26,;-2.81,.31,;-1.48,-.46,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629187 (US20230339915, Compound 33) Show SMILES OC(=O)[C@H]1CC2(C1)CC(C2)c1c(C2CCOCC2)n(-c2ccc(F)c(Cl)c2)c2ccc(O)cc12 |r,wD:3.2,(3.6,7.42,;2.08,7.14,;1.08,8.31,;1.57,5.69,;.24,4.92,;1.01,3.58,;2.34,4.35,;-.32,2.81,;.45,1.48,;1.78,2.25,;-.02,.01,;.89,-1.23,;2.43,-1.23,;3.2,.11,;4.74,.11,;5.51,-1.23,;4.74,-2.56,;3.2,-2.56,;-.02,-2.48,;.47,-3.94,;-.53,-5.11,;-.02,-6.56,;1.49,-6.85,;1.97,-8.31,;2.5,-5.68,;3.99,-6.03,;1.98,-4.22,;-1.48,-2,;-2.81,-2.77,;-4.15,-2,;-4.15,-.46,;-5.51,.26,;-2.81,.31,;-1.48,-.46,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629188 (US20230339915, Compound 37) Show SMILES OC(=O)[C@]1(C[C@@H](C1)c1c(C2CCOCC2)n(-c2ccc(F)c(Cl)c2)c2ccc(O)cc12)C(F)(F)F |r,wU:3.2,wD:5.7,3.35,(.3,-6.44,;1.14,-5.15,;2.68,-5.23,;.44,-3.77,;-.26,-2.4,;1.11,-1.7,;1.81,-3.07,;1.59,-.24,;.68,1.01,;-.86,1.01,;-1.63,-.33,;-3.17,-.33,;-3.94,1.01,;-3.17,2.34,;-1.63,2.34,;1.59,2.25,;1.11,3.72,;2.14,4.86,;1.67,6.33,;.16,6.65,;-.32,8.11,;-.87,5.5,;-2.38,5.82,;-.39,4.04,;3.05,1.78,;4.39,2.55,;5.72,1.78,;5.72,.24,;7.05,-.53,;4.39,-.53,;3.05,.24,;-.93,-4.47,;-2.31,-5.17,;-1.63,-3.1,;-.23,-5.84,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629191 (US20230339915, Compound 59) Show SMILES CC(C)c1c(CCC(F)(F)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629192 (US20230339915, Compound 60) Show SMILES CC(C)c1c([C@H]2C[C@@](C2)(C(O)=O)C(F)(F)F)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |r,wU:7.9,wD:5.4,7.12,(-1.83,2.6,;-1.06,1.27,;-1.83,-.06,;.48,1.27,;1.39,.02,;.91,-1.44,;-.46,-2.14,;.24,-3.51,;1.61,-2.81,;.94,-4.88,;2.47,-4.96,;.1,-6.17,;-1.14,-4.21,;-2.51,-4.91,;-1.83,-2.84,;-.44,-5.58,;2.85,.5,;4.18,-.27,;5.52,.5,;6.85,-.27,;5.52,2.04,;4.18,2.81,;2.85,2.04,;1.39,2.52,;.91,3.98,;1.94,5.13,;1.46,6.59,;-.04,6.91,;-.52,8.37,;-1.07,5.77,;-2.58,6.09,;-.6,4.3,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629193 (US20230339915, Compound 61) Show SMILES CC(C)c1c([C@H]2C[C@](C2)(C(O)=O)C(F)(F)F)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |r,wU:7.12,wD:7.9,5.4,(-1.83,2.6,;-1.06,1.27,;-1.83,-.06,;.48,1.27,;1.39,.02,;.91,-1.44,;-.46,-2.14,;.24,-3.51,;1.61,-2.81,;.94,-4.88,;2.47,-4.96,;.1,-6.17,;-1.14,-4.21,;-2.51,-4.91,;-1.83,-2.84,;-.44,-5.58,;2.85,.5,;4.18,-.27,;5.52,.5,;6.85,-.27,;5.52,2.04,;4.18,2.81,;2.85,2.04,;1.39,2.52,;.91,3.98,;1.94,5.13,;1.46,6.59,;-.04,6.91,;-.52,8.37,;-1.07,5.77,;-2.58,6.09,;-.6,4.3,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629194 (US20230339915, Compound 63) Show SMILES CC(C)c1c([C@@H]2C[C@H](CC(O)=O)C2)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |r,wU:5.4,7.7,(3.97,.79,;3.17,-.53,;3.92,-1.88,;1.63,-.54,;.73,.71,;1.21,2.17,;2.54,2.94,;1.77,4.28,;2.19,5.76,;3.69,6.13,;4.76,5.02,;4.11,7.61,;.44,3.51,;-.74,.23,;-2.07,1,;-3.4,.23,;-4.76,.96,;-3.4,-1.31,;-2.07,-2.08,;-.74,-1.31,;.73,-1.78,;1.2,-3.25,;.19,-4.42,;.7,-5.87,;2.22,-6.16,;2.73,-7.61,;3.22,-4.99,;4.72,-5.33,;2.71,-3.54,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629195 (US20230339915, Compound 68) Show SMILES CC(C)c1c([C@H]2C[C@@H](C2)C(O)=O)c2cc(O)c(F)cc2n1-c1ccc(F)c(C)c1 |r,wU:7.9,wD:5.4,(3.99,1.13,;3.2,-.19,;3.95,-1.53,;1.66,-.18,;.75,1.07,;1.23,2.53,;2.57,3.3,;1.8,4.64,;.46,3.87,;2.31,6.09,;3.83,6.37,;1.32,7.26,;-.71,.59,;-2.05,1.36,;-3.38,.59,;-4.75,1.3,;-3.38,-.95,;-4.69,-1.76,;-2.05,-1.72,;-.71,-.95,;.75,-1.42,;1.23,-2.89,;.21,-4.04,;.7,-5.5,;2.21,-5.8,;2.72,-7.26,;3.23,-4.65,;4.75,-4.94,;2.74,-3.19,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629196 (US20230339915, Compound 69) Show SMILES CC(C)c1c([C@@H]2C[C@@H](C2)C(O)=O)c2cc(O)c(F)cc2n1-c1ccc(F)c(C)c1 |r,wU:5.4,7.9,(3.99,1.13,;3.2,-.19,;3.95,-1.53,;1.66,-.18,;.75,1.07,;1.23,2.53,;2.57,3.3,;1.8,4.64,;.46,3.87,;2.31,6.09,;3.83,6.37,;1.32,7.26,;-.71,.59,;-2.05,1.36,;-3.38,.59,;-4.75,1.3,;-3.38,-.95,;-4.69,-1.76,;-2.05,-1.72,;-.71,-.95,;.75,-1.42,;1.23,-2.89,;.21,-4.04,;.7,-5.5,;2.21,-5.8,;2.72,-7.26,;3.37,-4.67,;4.88,-4.96,;2.74,-3.19,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629197 (US20230339915, Compound 71) Show SMILES CC(C)c1c(CC2(CC2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)cc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629198 (US20230339915, Compound 75) Show SMILES CC(C)c1c([C@H]2C[C@@](C)(C2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(Cl)c1 |r,wU:5.4,7.7,wD:7.10,(3.97,1.31,;3.18,-.01,;3.92,-1.36,;1.64,.02,;.73,1.26,;1.24,2.72,;.47,4.05,;1.81,4.82,;1.06,6.17,;2.58,3.49,;3.18,5.51,;4.47,4.66,;3.2,7.04,;-.73,.79,;-2.07,1.56,;-3.4,.79,;-4.74,1.54,;-3.4,-.75,;-2.07,-1.52,;-.73,-.75,;.73,-1.23,;1.22,-2.69,;.23,-3.87,;.76,-5.32,;2.28,-5.58,;2.76,-7.04,;3.26,-4.4,;4.74,-4.83,;2.74,-2.96,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629199 (US20230339915, Compound 77) Show SMILES CC(C)c1c([C@H]2C[C@@H](C2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(Cl)c1 |r,wU:5.4,wD:7.9,(3.99,1.15,;3.19,-.17,;3.95,-1.51,;1.65,-.18,;.75,1.07,;1.24,2.53,;.47,3.86,;1.81,4.63,;2.58,3.3,;2.29,6.09,;3.8,6.42,;1.27,7.25,;-.72,.59,;-2.05,1.36,;-3.38,.59,;-4.74,1.32,;-3.38,-.95,;-2.05,-1.72,;-.72,-.95,;.75,-1.42,;1.25,-2.88,;.25,-4.04,;.76,-5.5,;2.27,-5.78,;2.76,-7.25,;3.27,-4.62,;4.74,-4.97,;2.77,-3.16,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629200 (US20230339915, Compound 78) Show SMILES CC(C)c1c([C@@H]2C[C@@H](C2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(Cl)c1 |r,wU:5.4,7.9,(3.97,1.16,;3.18,-.16,;3.92,-1.51,;1.64,-.18,;.73,1.07,;1.22,2.53,;2.55,3.3,;1.78,4.63,;.45,3.86,;2.24,6.1,;3.73,6.47,;1.19,7.23,;-.73,.59,;-2.07,1.36,;-3.4,.59,;-4.74,1.35,;-3.4,-.95,;-2.07,-1.72,;-.73,-.95,;.73,-1.43,;1.22,-2.89,;.23,-4.07,;.76,-5.51,;2.28,-5.78,;2.79,-7.23,;3.26,-4.6,;4.74,-4.88,;2.74,-3.15,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629201 (US20230339915, Compound 79) Show SMILES CC(C)c1c([C@H]2CC[C@@H](C2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629204 (US20230339915, Compound 90) Show SMILES CC(C)c1c([C@@H]2C[C@@H](C2)C(O)=O)c2c(F)c(O)ccc2n1-c1ccc(F)c(C)c1 |r,wU:5.4,7.9,(3.96,1.17,;3.19,-.17,;3.96,-1.5,;1.65,-.17,;.74,1.08,;1.21,2.55,;2.55,3.32,;1.78,4.65,;.44,3.88,;2.22,6.12,;3.72,6.47,;1.17,7.25,;-.72,.6,;-2.06,1.37,;-2.06,2.91,;-3.39,.6,;-4.74,1.34,;-3.39,-.94,;-2.06,-1.71,;-.72,-.94,;.74,-1.41,;1.25,-2.87,;.23,-4.02,;.72,-5.48,;2.23,-5.78,;2.71,-7.25,;3.25,-4.63,;4.74,-5,;2.76,-3.17,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629205 (US20230339915, Compound 92) Show SMILES CC(C)c1c(C(C)CCC(O)=O)c2cc(O)ccc2n1-c1ccc(F)cc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Alpha-1-antitrypsin (Human)	BDBM629206 (US20230339915, Compound 95) Show SMILES CC(C)c1c([C@H]2C[C@@](C)(C2)C(O)=O)c2cc(O)ccc2n1-c1ccc(F)c(C)c1 |r,wU:5.4,7.7,wD:7.10,(3.97,1.28,;3.18,-.04,;3.93,-1.38,;1.64,-.03,;.73,1.22,;1.22,2.68,;.45,4.01,;1.78,4.78,;1.03,6.13,;2.55,3.45,;3.12,5.55,;4.44,4.75,;3.12,7.09,;-.73,.74,;-2.07,1.51,;-3.4,.74,;-4.77,1.44,;-3.4,-.8,;-2.07,-1.57,;-.73,-.8,;.73,-1.27,;1.23,-2.73,;.25,-3.91,;.77,-5.35,;2.29,-5.62,;2.75,-7.09,;3.28,-4.44,;4.77,-4.81,;2.75,-2.99,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair

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