Compile Data Set for Download or QSAR

Found 23 hits Enz. Inhib. hit(s) with all data for entry = 5141   

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
Nischarin (RAT)	BDBM50019848 (2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1...) Show SMILES C1CN=C(N1)C1COc2ccccc2O1 |c:2| Show InChI InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by PDSP Ki Database									J Pharmacol Exp Ther 285: 170-7 (1998) BindingDB Entry DOI: 10.7270/Q27H1H4B
					More data for this Ligand-Target Pair
Nischarin (RAT)	BDBM50027060 (2-(2-Cyclopropyl-phenoxymethyl)-4,5-dihydro-1H-imi...) Show SMILES C(Oc1ccccc1C1CC1)C1=NCCN1 |t:13| Show InChI InChI=1S/C13H16N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13/h1-4,10H,5-9H2,(H,14,15)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by PDSP Ki Database									J Pharmacol Exp Ther 285: 170-7 (1998) BindingDB Entry DOI: 10.7270/Q27H1H4B
					More data for this Ligand-Target Pair
Nischarin (RAT)	BDBM81804 (4-chloro-2-(2-imidazolin-2-ylamino)isoindoline | B...) Show SMILES Clc1cccc2-[#6]-[#7](-[#6]-c12)\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#7]-1 Show InChI InChI=1S/C11H13ClN4/c12-10-3-1-2-8-6-16(7-9(8)10)15-11-13-4-5-14-11/h1-3H,4-7H2,(H2,13,14,15)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by PDSP Ki Database									J Pharmacol Exp Ther 285: 170-7 (1998) BindingDB Entry DOI: 10.7270/Q27H1H4B
					More data for this Ligand-Target Pair
Nischarin (RAT)	BDBM50001922 (2-Naphthalen-1-ylmethyl-4,5-dihydro-1H-imidazole; ...) Show SMILES C(C1=NCCN1)c1cccc2ccccc12 |t:1| Show InChI InChI=1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Similars	PubMed	41	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by PDSP Ki Database									J Pharmacol Exp Ther 285: 170-7 (1998) BindingDB Entry DOI: 10.7270/Q27H1H4B
					More data for this Ligand-Target Pair
Nischarin (RAT)	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by PDSP Ki Database									J Pharmacol Exp Ther 285: 170-7 (1998) BindingDB Entry DOI: 10.7270/Q27H1H4B
					More data for this Ligand-Target Pair
Nischarin (RAT)	BDBM50007674 ((+)-erythro 4-[2-(4-Benzyl-piperidin-1-yl)-1-hydro...) Show SMILES C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1 Show InChI InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3/t16-,21-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PubMed	830	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by PDSP Ki Database									J Pharmacol Exp Ther 285: 170-7 (1998) BindingDB Entry DOI: 10.7270/Q27H1H4B
					More data for this Ligand-Target Pair
Nischarin (RAT)	BDBM81982 (CAS_97-39-2 | DITOLYLGUANIDINE | DTG | Di-o-tolylg...) Show SMILES Cc1ccccc1NC(N)=Nc1ccccc1C |w:10.11| Show InChI InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	PubMed	930	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by PDSP Ki Database									J Pharmacol Exp Ther 285: 170-7 (1998) BindingDB Entry DOI: 10.7270/Q27H1H4B
					More data for this Ligand-Target Pair
Nischarin (RAT)	BDBM81804 (4-chloro-2-(2-imidazolin-2-ylamino)isoindoline | B...) Show SMILES Clc1cccc2-[#6]-[#7](-[#6]-c12)\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#7]-1 Show InChI InChI=1S/C11H13ClN4/c12-10-3-1-2-8-6-16(7-9(8)10)15-11-13-4-5-14-11/h1-3H,4-7H2,(H2,13,14,15)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by PDSP Ki Database									J Pharmacol Exp Ther 285: 170-7 (1998) BindingDB Entry DOI: 10.7270/Q27H1H4B
					More data for this Ligand-Target Pair
Nischarin (RAT)	BDBM50016897 (2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2) ...) Show SMILES Clc1cccc(Cl)c1\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#7]-1 Show InChI InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	PubMed	2.52E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by PDSP Ki Database									J Pharmacol Exp Ther 285: 170-7 (1998) BindingDB Entry DOI: 10.7270/Q27H1H4B
					More data for this Ligand-Target Pair
Nischarin (RAT)	BDBM50001028 ((+)-PENTAZOCINE | (-)-pentazocine | (2R,6R,11R)-6,...) Show SMILES [#6]-[#6@H]1-[#6@H]-2-[#6]-c3ccc(-[#8])cc3[C@]1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](\[#6])-[#6] |r,TLB:16:15:1:3.4.10| Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid UniChem Patents Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by PDSP Ki Database									J Pharmacol Exp Ther 285: 170-7 (1998) BindingDB Entry DOI: 10.7270/Q27H1H4B
					More data for this Ligand-Target Pair
Nischarin (RAT)	BDBM22893 (CHEMBL512 | Ranitidine | ZANTAC | dimethyl[(5-{[(2...) Show SMILES CN\C([CH-][N+]([O-])=O)=[NH+]/CCSCc1ccc(CN(C)C)o1 Show InChI InChI=1S/C13H21N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9H,6-8,10H2,1-3H3,(H,14,15)/q-1/p+1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by PDSP Ki Database									J Pharmacol Exp Ther 285: 170-7 (1998) BindingDB Entry DOI: 10.7270/Q27H1H4B
					More data for this Ligand-Target Pair
Nischarin (RAT)	BDBM50013515 ((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...) Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r| Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by PDSP Ki Database									J Pharmacol Exp Ther 285: 170-7 (1998) BindingDB Entry DOI: 10.7270/Q27H1H4B
					More data for this Ligand-Target Pair
Nischarin (RAT)	BDBM50000663 ((+)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]he...) Show SMILES C[C@]12NC(Cc3ccccc13)c1ccccc21 Show InChI InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15?,16-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by PDSP Ki Database									J Pharmacol Exp Ther 285: 170-7 (1998) BindingDB Entry DOI: 10.7270/Q27H1H4B
					More data for this Ligand-Target Pair
Nischarin (RAT)	BDBM50001922 (2-Naphthalen-1-ylmethyl-4,5-dihydro-1H-imidazole; ...) Show SMILES C(C1=NCCN1)c1cccc2ccccc12 |t:1| Show InChI InChI=1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by PDSP Ki Database									J Pharmacol Exp Ther 285: 170-7 (1998) BindingDB Entry DOI: 10.7270/Q27H1H4B
					More data for this Ligand-Target Pair
Nischarin (RAT)	BDBM50050093 ((4-Chloro-6-methoxy-2-methyl-pyrimidin-5-yl)-imida...) Show SMILES [#6]-[#8]-c1nc(-[#6])nc(Cl)c1\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#7]-1 Show InChI InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by PDSP Ki Database									J Pharmacol Exp Ther 285: 170-7 (1998) BindingDB Entry DOI: 10.7270/Q27H1H4B
					More data for this Ligand-Target Pair
Nischarin (RAT)	BDBM50007674 ((+)-erythro 4-[2-(4-Benzyl-piperidin-1-yl)-1-hydro...) Show SMILES C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1 Show InChI InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3/t16-,21-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by PDSP Ki Database									J Pharmacol Exp Ther 285: 170-7 (1998) BindingDB Entry DOI: 10.7270/Q27H1H4B
					More data for this Ligand-Target Pair
Nischarin (RAT)	BDBM50019848 (2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1...) Show SMILES C1CN=C(N1)C1COc2ccccc2O1 |c:2| Show InChI InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by PDSP Ki Database									J Pharmacol Exp Ther 285: 170-7 (1998) BindingDB Entry DOI: 10.7270/Q27H1H4B
					More data for this Ligand-Target Pair
Nischarin (RAT)	BDBM7966 (2-(1H-imidazol-4-yl)ethan-1-amine | CHEMBL544208 |...) Show SMILES NCCc1cnc[nH]1 Show InChI InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by PDSP Ki Database									J Pharmacol Exp Ther 285: 170-7 (1998) BindingDB Entry DOI: 10.7270/Q27H1H4B
					More data for this Ligand-Target Pair
Nischarin (RAT)	BDBM50016897 (2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2) ...) Show SMILES Clc1cccc(Cl)c1\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#7]-1 Show InChI InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by PDSP Ki Database									J Pharmacol Exp Ther 285: 170-7 (1998) BindingDB Entry DOI: 10.7270/Q27H1H4B
					More data for this Ligand-Target Pair
Nischarin (RAT)	BDBM50027060 (2-(2-Cyclopropyl-phenoxymethyl)-4,5-dihydro-1H-imi...) Show SMILES C(Oc1ccccc1C1CC1)C1=NCCN1 |t:13| Show InChI InChI=1S/C13H16N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13/h1-4,10H,5-9H2,(H,14,15)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by PDSP Ki Database									J Pharmacol Exp Ther 285: 170-7 (1998) BindingDB Entry DOI: 10.7270/Q27H1H4B
					More data for this Ligand-Target Pair
Nischarin (RAT)	BDBM85213 (Agmatine | CAS_306-60-5 | CHEMBL58343 | NSC_199 | ...) Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7] Show InChI InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid UniChem Patents Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by PDSP Ki Database									J Pharmacol Exp Ther 285: 170-7 (1998) BindingDB Entry DOI: 10.7270/Q27H1H4B
					More data for this Ligand-Target Pair
Nischarin (RAT)	BDBM50010617 ((-)-3-(1-Propyl-piperidin-3-yl)-phenol | (S)-3-(1-...) Show SMILES CCCN1CCC[C@H](C1)c1cccc(O)c1 Show InChI InChI=1S/C14H21NO/c1-2-8-15-9-4-6-13(11-15)12-5-3-7-14(16)10-12/h3,5,7,10,13,16H,2,4,6,8-9,11H2,1H3/t13-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by PDSP Ki Database									J Pharmacol Exp Ther 285: 170-7 (1998) BindingDB Entry DOI: 10.7270/Q27H1H4B
					More data for this Ligand-Target Pair
Nischarin (RAT)	BDBM85213 (Agmatine | CAS_306-60-5 | CHEMBL58343 | NSC_199 | ...) Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7] Show InChI InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid UniChem Patents Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by PDSP Ki Database									J Pharmacol Exp Ther 285: 170-7 (1998) BindingDB Entry DOI: 10.7270/Q27H1H4B
					More data for this Ligand-Target Pair