Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50015735   

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
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50050513 ((R)-1-((S)-2-amino-3-methylbutanoyl)pyrrolidin-2-y...) Show SMILES CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O |r| Show InChI InChI=1S/C9H19BN2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8,14-15H,3-5,11H2,1-2H3/t7-,8-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116748 BindingDB Entry DOI: 10.7270/Q2MG7TGW
					More data for this Ligand-Target Pair
Prolyl endopeptidase FAP (Homo sapiens (Human))	BDBM50050513 ((R)-1-((S)-2-amino-3-methylbutanoyl)pyrrolidin-2-y...) Show SMILES CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O |r| Show InChI InChI=1S/C9H19BN2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8,14-15H,3-5,11H2,1-2H3/t7-,8-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116748 BindingDB Entry DOI: 10.7270/Q2MG7TGW
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50279653 (CHEMBL4177136) Show SMILES OB1OCc2ccc(NC(=O)Nc3ccc(F)cc3)cc12 Show InChI InChI=1S/C14H12BFN2O3/c16-10-2-5-11(6-3-10)17-14(19)18-12-4-1-9-8-21-15(20)13(9)7-12/h1-7,20H,8H2,(H2,17,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	235	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116748 BindingDB Entry DOI: 10.7270/Q2MG7TGW
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50279653 (CHEMBL4177136) Show SMILES OB1OCc2ccc(NC(=O)Nc3ccc(F)cc3)cc12 Show InChI InChI=1S/C14H12BFN2O3/c16-10-2-5-11(6-3-10)17-14(19)18-12-4-1-9-8-21-15(20)13(9)7-12/h1-7,20H,8H2,(H2,17,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116748 BindingDB Entry DOI: 10.7270/Q2MG7TGW
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50279676 (CHEMBL4159776) Show SMILES OB1OCc2ccc(NC(=S)Nc3ccc(cc3)[N+]([O-])=O)cc12 Show InChI InChI=1S/C14H12BN3O4S/c19-15-13-7-11(2-1-9(13)8-22-15)17-14(23)16-10-3-5-12(6-4-10)18(20)21/h1-7,19H,8H2,(H2,16,17,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	504	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116748 BindingDB Entry DOI: 10.7270/Q2MG7TGW
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50279676 (CHEMBL4159776) Show SMILES OB1OCc2ccc(NC(=S)Nc3ccc(cc3)[N+]([O-])=O)cc12 Show InChI InChI=1S/C14H12BN3O4S/c19-15-13-7-11(2-1-9(13)8-22-15)17-14(23)16-10-3-5-12(6-4-10)18(20)21/h1-7,19H,8H2,(H2,16,17,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.35E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116748 BindingDB Entry DOI: 10.7270/Q2MG7TGW
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C (Homo sapiens (Human))	BDBM50589219 (CHEMBL5193314) Show SMILES CC(C)OCCOc1ncc(Oc2ccc3COB(O)c3c2)cc1C#N Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116748 BindingDB Entry DOI: 10.7270/Q2MG7TGW
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B (Homo sapiens (Human))	BDBM50589219 (CHEMBL5193314) Show SMILES CC(C)OCCOc1ncc(Oc2ccc3COB(O)c3c2)cc1C#N Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116748 BindingDB Entry DOI: 10.7270/Q2MG7TGW
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B (Homo sapiens (Human))	BDBM50589219 (CHEMBL5193314) Show SMILES CC(C)OCCOc1ncc(Oc2ccc3COB(O)c3c2)cc1C#N Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116748 BindingDB Entry DOI: 10.7270/Q2MG7TGW
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B (Homo sapiens (Human))	BDBM50589219 (CHEMBL5193314) Show SMILES CC(C)OCCOc1ncc(Oc2ccc3COB(O)c3c2)cc1C#N Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116748 BindingDB Entry DOI: 10.7270/Q2MG7TGW
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D (Homo sapiens (Human))	BDBM50589219 (CHEMBL5193314) Show SMILES CC(C)OCCOc1ncc(Oc2ccc3COB(O)c3c2)cc1C#N Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116748 BindingDB Entry DOI: 10.7270/Q2MG7TGW
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50589214 (DUTOGLIPTIN | Dutogliptin | PHX1149 | Phx1149) Show SMILES OB(O)[C@@H]1CCCN1C(=O)CN[C@@H]1CCNC1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116748 BindingDB Entry DOI: 10.7270/Q2MG7TGW
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50589215 (CHEMBL5190515) Show SMILES CCS(=O)(=O)N1N=Cc2ccc(Oc3ccc(cc3\C=N\O)C(F)(F)F)cc2B1O |c:6| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116748 BindingDB Entry DOI: 10.7270/Q2MG7TGW
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50589218 (CHEMBL5200108) Show SMILES O=C(Cc1ccc(cc1)B1NC=CC=C1)Nc1cc([nH]n1)C1CC1 |c:12,14| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	87	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116748 BindingDB Entry DOI: 10.7270/Q2MG7TGW
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM50589217 (CHEMBL5169558) Show SMILES CN(C(=O)c1nc(cs1)-c1cccnc1)c1ccc(OCB2Nc3ccccc3C=C2)cc1 |c:32| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	330	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116748 BindingDB Entry DOI: 10.7270/Q2MG7TGW
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50589216 (CHEMBL5174930) Show SMILES CS(=O)(=O)N1N=Cc2ccc(Oc3ccc(cc3\C=N\O)C(F)(F)F)cc2B1O |c:5| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116748 BindingDB Entry DOI: 10.7270/Q2MG7TGW
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50516762 (CHEMBL4474485) Show SMILES OB1N(Cc2ccccc2)N=Cc2ccsc12 |c:11| Show InChI InChI=1S/C12H11BN2OS/c16-13-12-11(6-7-17-12)8-14-15(13)9-10-4-2-1-3-5-10/h1-8,16H,9H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.116748 BindingDB Entry DOI: 10.7270/Q2MG7TGW
					More data for this Ligand-Target Pair