Compile Data Set for Download or QSAR

Found 48 hits with Last Name = 'schobert' and Initial = 'r'   

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
Transcriptional activator Myb (Homo sapiens)	BDBM50595895 (CHEMBL321336) Show SMILES NC1=C(C#N)C(c2cccc(c2)[N+]([O-])=O)c2ccc3ccccc3c2O1 |c:1| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00403 BindingDB Entry DOI: 10.7270/Q28G8QQ2
					More data for this Ligand-Target Pair
Transcriptional activator Myb (Homo sapiens)	BDBM50595896 (CHEMBL228363) Show SMILES COc1cc(cc(OC)c1OC)C1C(C#N)=C(N)Oc2c1ccc1ccccc21 |t:16| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00403 BindingDB Entry DOI: 10.7270/Q28G8QQ2
					More data for this Ligand-Target Pair
Transcriptional activator Myb (Homo sapiens)	BDBM50595908 (CHEMBL5188413) Show SMILES COc1cc(cc(OC)c1OCC#C)C1C(C#N)=C(N)Oc2c1ccc1ccccc21 |t:18| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00403 BindingDB Entry DOI: 10.7270/Q28G8QQ2
					More data for this Ligand-Target Pair
Transcriptional activator Myb (Homo sapiens)	BDBM50595907 (CHEMBL5198083) Show SMILES COc1cc(cc(OC)c1OCC=C)C1C(C#N)=C(N)Oc2c1ccc1ccccc21 |t:18| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	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									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00403 BindingDB Entry DOI: 10.7270/Q28G8QQ2
					More data for this Ligand-Target Pair
Transcriptional activator Myb (Homo sapiens)	BDBM50595903 (CHEMBL5184353) Show SMILES CCOc1c(OC)cc(cc1OC)C1C(C#N)=C(N)Oc2c1ccc1ccccc21 |t:17| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	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									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00403 BindingDB Entry DOI: 10.7270/Q28G8QQ2
					More data for this Ligand-Target Pair
Transcriptional activator Myb (Homo sapiens)	BDBM50595901 (CHEMBL4442805) Show SMILES NC1=C(C#N)C(c2ccc(Cl)c(F)c2)c2ccc3ccccc3c2O1 |c:1| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00403 BindingDB Entry DOI: 10.7270/Q28G8QQ2
					More data for this Ligand-Target Pair
Transcriptional activator Myb (Homo sapiens)	BDBM50595906 (CHEMBL5176572) Show SMILES CCCCOc1c(OC)cc(cc1OC)C1C(C#N)=C(N)Oc2c1ccc1ccccc21 |t:19| Show InChI	PDB MMDB NCI pathway Reactome pathway 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: 10.1021/acsmedchemlett.2c00403 BindingDB Entry DOI: 10.7270/Q28G8QQ2
					More data for this Ligand-Target Pair
Transcriptional activator Myb (Homo sapiens)	BDBM50595904 (CHEMBL5176963) Show SMILES CCCOc1c(OC)cc(cc1OC)C1C(C#N)=C(N)Oc2c1ccc1ccccc21 |t:18| Show InChI	PDB MMDB NCI pathway Reactome pathway 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: 10.1021/acsmedchemlett.2c00403 BindingDB Entry DOI: 10.7270/Q28G8QQ2
					More data for this Ligand-Target Pair
Transcriptional activator Myb (Homo sapiens)	BDBM50595919 (CHEMBL5198730) Show SMILES CCOc1c(Br)cc(cc1OC)C1C(C#N)=C(N)Oc2c1ccc1ccccc21 |t:16| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00403 BindingDB Entry DOI: 10.7270/Q28G8QQ2
					More data for this Ligand-Target Pair
Transcriptional activator Myb (Homo sapiens)	BDBM50595911 (CHEMBL591374 | SJ000038007) Show SMILES COc1ccc(cc1OC)C1C(C#N)=C(N)Oc2c1ccc1ccccc21 |t:14| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	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									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00403 BindingDB Entry DOI: 10.7270/Q28G8QQ2
					More data for this Ligand-Target Pair
Transcriptional activator Myb (Homo sapiens)	BDBM50595918 (CHEMBL5192004) Show SMILES CCOc1c(I)cc(cc1OC)C1C(C#N)=C(N)Oc2c1ccc1ccccc21 |t:16| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00403 BindingDB Entry DOI: 10.7270/Q28G8QQ2
					More data for this Ligand-Target Pair
Transcriptional activator Myb (Homo sapiens)	BDBM50595905 (CHEMBL5203253) Show SMILES COc1cc(cc(OC)c1OC(C)C)C1C(C#N)=C(N)Oc2c1ccc1ccccc21 |t:18| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00403 BindingDB Entry DOI: 10.7270/Q28G8QQ2
					More data for this Ligand-Target Pair
Transcriptional activator Myb (Homo sapiens)	BDBM50595912 (CHEMBL5192001) Show SMILES NC1=C(C#N)C(c2cc(F)c(F)c(F)c2)c2ccc3ccccc3c2O1 |c:1| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00403 BindingDB Entry DOI: 10.7270/Q28G8QQ2
					More data for this Ligand-Target Pair
Transcriptional activator Myb (Homo sapiens)	BDBM50595913 (CHEMBL5173047) Show SMILES COc1ccc(cc1[N+]([O-])=O)C1C(C#N)=C(N)Oc2c1ccc1ccccc21 |t:15| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00403 BindingDB Entry DOI: 10.7270/Q28G8QQ2
					More data for this Ligand-Target Pair
Transcriptional activator Myb (Homo sapiens)	BDBM50595898 (CHEMBL4436683) Show SMILES NC1=C(C#N)C(c2cccc(c2)S(F)(F)(F)(F)F)c2ccc3ccccc3c2O1 |c:1| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00403 BindingDB Entry DOI: 10.7270/Q28G8QQ2
					More data for this Ligand-Target Pair
Transcriptional activator Myb (Homo sapiens)	BDBM50595917 (CHEMBL5194887) Show SMILES COc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)c(Br)c(OC)c1OC |t:8| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00403 BindingDB Entry DOI: 10.7270/Q28G8QQ2
					More data for this Ligand-Target Pair
Transcriptional activator Myb (Homo sapiens)	BDBM50595902 (CHEMBL4441682) Show SMILES CSc1ccc(cc1)C1C(C#N)=C(N)Oc2c1ccc1ccccc21 |t:12| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00403 BindingDB Entry DOI: 10.7270/Q28G8QQ2
					More data for this Ligand-Target Pair
Transcriptional activator Myb (Homo sapiens)	BDBM50595914 (CHEMBL5187002) Show SMILES CSc1ccc(cc1F)C1C(C#N)=C(N)Oc2c1ccc1ccccc21 |t:13| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00403 BindingDB Entry DOI: 10.7270/Q28G8QQ2
					More data for this Ligand-Target Pair
Transcriptional activator Myb (Homo sapiens)	BDBM50595900 (CHEMBL4567907) Show SMILES NC1=C(C#N)C(c2ccc(cc2)C#N)c2ccc3ccccc3c2O1 |c:1| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	390	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00403 BindingDB Entry DOI: 10.7270/Q28G8QQ2
					More data for this Ligand-Target Pair
M-phase inducer phosphatase 2 (Homo sapiens (Human))	BDBM50261252 (CHEMBL511236 | [((R)-4-Hexadecanoyl-3-hydroxy-5-ox...) Show SMILES CCCCCCCCCCCCCCCC(=O)C1C(=O)O[C@H](COC(=O)N=C=NC(=O)OCC)C1=O |r| Show InChI InChI=1S/C26H40N2O8/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20(29)22-23(30)21(36-24(22)31)18-35-26(33)28-19-27-25(32)34-4-2/h21-22H,3-18H2,1-2H3/t21-,22?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
University of Bayreuth Curated by ChEMBL					Assay Description Inhibition of cdc25B				Bioorg Med Chem 16: 4203-21 (2008) Article DOI: 10.1016/j.bmc.2008.02.069 BindingDB Entry DOI: 10.7270/Q2C24W6P
					More data for this Ligand-Target Pair
Transcriptional activator Myb (Homo sapiens)	BDBM50595920 (CHEMBL5179347) Show SMILES CCCCCOc1c(OC)cc(cc1OC)C1C(C#N)=C(N)Oc2c1ccc1ccccc21 |t:20| Show InChI	PDB MMDB NCI pathway Reactome pathway 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: 10.1021/acsmedchemlett.2c00403 BindingDB Entry DOI: 10.7270/Q28G8QQ2
					More data for this Ligand-Target Pair
Transcriptional activator Myb (Homo sapiens)	BDBM50595916 (CHEMBL5188662) Show SMILES COc1ccc(cc1C)C1C(C#N)=C(N)Oc2c1ccc1ccccc21 |t:13| Show InChI	PDB MMDB NCI pathway Reactome pathway 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: 10.1021/acsmedchemlett.2c00403 BindingDB Entry DOI: 10.7270/Q28G8QQ2
					More data for this Ligand-Target Pair
Transcriptional activator Myb (Homo sapiens)	BDBM50595915 (CHEMBL5203497) Show SMILES COc1ccc(cc1Br)C1C(C#N)=C(N)Oc2c1ccc1ccccc21 |t:13| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	420	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00403 BindingDB Entry DOI: 10.7270/Q28G8QQ2
					More data for this Ligand-Target Pair
Transcriptional activator Myb (Homo sapiens)	BDBM50595910 (CHEMBL4513667) Show SMILES Cc1ccc(cc1)C1C(C#N)=C(N)Oc2c1ccc1ccccc21 |t:11| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	430	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00403 BindingDB Entry DOI: 10.7270/Q28G8QQ2
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM32628 (FTC | Fumitremorgin C) Show SMILES [H][C@@]12CCCN1C(=O)[C@]1([H])Cc3c([nH]c4cc(OC)ccc34)[C@H](C=C(C)C)N1C2=O |wU:8.9,1.0,wD:22.25,(21.14,-14.06,;22.39,-14.97,;22.72,-13.41,;24.31,-13.24,;24.96,-14.7,;23.78,-15.77,;23.76,-17.37,;25.09,-18.16,;22.36,-18.15,;23.69,-18.93,;22.36,-19.69,;21.03,-20.46,;19.7,-19.69,;18.56,-20.72,;19.18,-22.12,;18.51,-23.56,;19.44,-24.86,;18.81,-26.27,;19.7,-27.52,;21.02,-24.7,;21.66,-23.24,;20.71,-21.96,;19.7,-18.15,;18.36,-17.38,;17.03,-18.15,;15.7,-17.38,;17.03,-19.69,;21.03,-17.38,;21,-15.78,;19.66,-15.02,)| Show InChI InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	960	n/a	n/a	n/a	n/a	n/a	n/a
University Bayreuth Curated by ChEMBL					Assay Description Inhibition of BCRP in human MCF7/Topo cells assessed as mitoxantrone accumulation preincubated for 10 mins followed by mitoxantrone addition measured...				Bioorg Med Chem Lett 26: 5168-5171 (2016) Article DOI: 10.1016/j.bmcl.2016.09.076 BindingDB Entry DOI: 10.7270/Q21V5GXB
					More data for this Ligand-Target Pair
Transcriptional activator Myb (Homo sapiens)	BDBM50595897 (CHEMBL4585739) Show SMILES COc1cc(ccc1OCc1ccccc1)C1C(C#N)=C(N)Oc2c1ccc1ccccc21 |t:21| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00403 BindingDB Entry DOI: 10.7270/Q28G8QQ2
					More data for this Ligand-Target Pair
Plasminogen activator inhibitor 1 (Homo sapiens (Human))	BDBM50111285 (8-(4-(4-hydroxy-2-oxo-1-p-tolyl-2,5-dihydro-1H-pyr...) Show SMILES Cc1ccc(cc1)N1CC(=O)C(C(=O)Nc2ccc(OCCCCCCCC(O)=O)cc2)C1=O Show InChI InChI=1S/C26H30N2O6/c1-18-8-12-20(13-9-18)28-17-22(29)24(26(28)33)25(32)27-19-10-14-21(15-11-19)34-16-6-4-2-3-5-7-23(30)31/h8-15,24H,2-7,16-17H2,1H3,(H,27,32)(H,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.95E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Bayreuth Curated by ChEMBL					Assay Description Inhibition of PAI1				Bioorg Med Chem 16: 4203-21 (2008) Article DOI: 10.1016/j.bmc.2008.02.069 BindingDB Entry DOI: 10.7270/Q2C24W6P
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50195543 (CHEMBL2236206) Show SMILES COc1cc(\C=C\C(=O)c2ccc3ccccc3c2)cc(OC)c1OC Show InChI InChI=1S/C22H20O4/c1-24-20-12-15(13-21(25-2)22(20)26-3)8-11-19(23)18-10-9-16-6-4-5-7-17(16)14-18/h4-14H,1-3H3/b11-8+	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University Bayreuth Curated by ChEMBL					Assay Description Inhibition of BCRP in human MCF7/Topo cells assessed as mitoxantrone accumulation preincubated for 10 mins followed by mitoxantrone addition measured...				Bioorg Med Chem Lett 26: 5168-5171 (2016) Article DOI: 10.1016/j.bmcl.2016.09.076 BindingDB Entry DOI: 10.7270/Q21V5GXB
					More data for this Ligand-Target Pair
Polymerase acidic protein (Hepatitis C virus)	BDBM50409801 (CHEMBL16525) Show SMILES OC(=O)c1cccc(NC(=O)Nc2ccc3c(C(=O)c4ccccc4)c(O)n(O)c3c2)c1 Show InChI InChI=1S/C23H17N3O6/c27-20(13-5-2-1-3-6-13)19-17-10-9-16(12-18(17)26(32)21(19)28)25-23(31)24-15-8-4-7-14(11-15)22(29)30/h1-12,28,32H,(H,29,30)(H2,24,25,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Bayreuth Curated by ChEMBL					Assay Description Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP				Bioorg Med Chem 16: 4203-21 (2008) Article DOI: 10.1016/j.bmc.2008.02.069 BindingDB Entry DOI: 10.7270/Q2C24W6P
					More data for this Ligand-Target Pair
Transcriptional activator Myb (Homo sapiens)	BDBM50595899 (CHEMBL4536562) Show SMILES NC1=C(C#N)C(c2ccc(cc2)S(F)(F)(F)(F)F)c2ccc3ccccc3c2O1 |c:1| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00403 BindingDB Entry DOI: 10.7270/Q28G8QQ2
					More data for this Ligand-Target Pair
Transcriptional activator Myb (Homo sapiens)	BDBM50595909 (CHEMBL1276569) Show SMILES COc1ccc(cc1)C1C(C#N)=C(N)Oc2c1ccc1ccccc21 |t:12| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00403 BindingDB Entry DOI: 10.7270/Q28G8QQ2
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50195540 (CHEMBL3898212) Show SMILES COc1cc(\C=C\C(=O)c2ccc3ccccc3c2)cc(Br)c1OC Show InChI InChI=1S/C21H17BrO3/c1-24-20-12-14(11-18(22)21(20)25-2)7-10-19(23)17-9-8-15-5-3-4-6-16(15)13-17/h3-13H,1-2H3/b10-7+	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University Bayreuth Curated by ChEMBL					Assay Description Inhibition of BCRP in human MCF7/Topo cells assessed as mitoxantrone accumulation preincubated for 10 mins followed by mitoxantrone addition measured...				Bioorg Med Chem Lett 26: 5168-5171 (2016) Article DOI: 10.1016/j.bmcl.2016.09.076 BindingDB Entry DOI: 10.7270/Q21V5GXB
					More data for this Ligand-Target Pair
Plasminogen activator inhibitor 1 (Homo sapiens (Human))	BDBM50111274 (8-(4-(1-(4-chlorophenyl)-4-hydroxy-2-oxo-2,5-dihyd...) Show SMILES OC(=O)CCCCCCCOc1ccc(NC(=O)C2C(=O)CN(C2=O)c2ccc(Cl)cc2)cc1 Show InChI InChI=1S/C25H27ClN2O6/c26-17-7-11-19(12-8-17)28-16-21(29)23(25(28)33)24(32)27-18-9-13-20(14-10-18)34-15-5-3-1-2-4-6-22(30)31/h7-14,23H,1-6,15-16H2,(H,27,32)(H,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Bayreuth Curated by ChEMBL					Assay Description Inhibition of PAI1				Bioorg Med Chem 16: 4203-21 (2008) Article DOI: 10.1016/j.bmc.2008.02.069 BindingDB Entry DOI: 10.7270/Q2C24W6P
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50195542 (CHEMBL3895919) Show SMILES COc1cc(cc(I)c1OC)C1CC(=NN1C(C)=O)c1ccc2ccccc2c1 |c:14| Show InChI InChI=1S/C23H21IN2O3/c1-14(27)26-21(18-11-19(24)23(29-3)22(12-18)28-2)13-20(25-26)17-9-8-15-6-4-5-7-16(15)10-17/h4-12,21H,13H2,1-3H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
University Bayreuth Curated by ChEMBL					Assay Description Inhibition of BCRP in human MCF7/Topo cells assessed as mitoxantrone accumulation preincubated for 10 mins followed by mitoxantrone addition measured...				Bioorg Med Chem Lett 26: 5168-5171 (2016) Article DOI: 10.1016/j.bmcl.2016.09.076 BindingDB Entry DOI: 10.7270/Q21V5GXB
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50195541 (CHEMBL3984719) Show SMILES COc1cc(cc(Cl)c1OC)C1CC(=NN1C(C)=O)c1ccc2ccccc2c1 |c:14| Show InChI InChI=1S/C23H21ClN2O3/c1-14(27)26-21(18-11-19(24)23(29-3)22(12-18)28-2)13-20(25-26)17-9-8-15-6-4-5-7-16(15)10-17/h4-12,21H,13H2,1-3H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University Bayreuth Curated by ChEMBL					Assay Description Inhibition of BCRP in human MCF7/Topo cells assessed as mitoxantrone accumulation preincubated for 10 mins followed by mitoxantrone addition measured...				Bioorg Med Chem Lett 26: 5168-5171 (2016) Article DOI: 10.1016/j.bmcl.2016.09.076 BindingDB Entry DOI: 10.7270/Q21V5GXB
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50195539 (CHEMBL3926291) Show SMILES COc1cc(\C=C\C(=O)c2ccc3ccccc3c2)cc(I)c1OC Show InChI InChI=1S/C21H17IO3/c1-24-20-12-14(11-18(22)21(20)25-2)7-10-19(23)17-9-8-15-5-3-4-6-16(15)13-17/h3-13H,1-2H3/b10-7+	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
University Bayreuth Curated by ChEMBL					Assay Description Inhibition of BCRP in human MCF7/Topo cells assessed as mitoxantrone accumulation preincubated for 10 mins followed by mitoxantrone addition measured...				Bioorg Med Chem Lett 26: 5168-5171 (2016) Article DOI: 10.1016/j.bmcl.2016.09.076 BindingDB Entry DOI: 10.7270/Q21V5GXB
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50195544 (CHEMBL3891465) Show SMILES COc1cc(\C=C\C(=O)c2ccc3ccccc3c2)cc(Cl)c1OC Show InChI InChI=1S/C21H17ClO3/c1-24-20-12-14(11-18(22)21(20)25-2)7-10-19(23)17-9-8-15-5-3-4-6-16(15)13-17/h3-13H,1-2H3/b10-7+	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University Bayreuth Curated by ChEMBL					Assay Description Inhibition of BCRP in human MCF7/Topo cells assessed as mitoxantrone accumulation preincubated for 10 mins followed by mitoxantrone addition measured...				Bioorg Med Chem Lett 26: 5168-5171 (2016) Article DOI: 10.1016/j.bmcl.2016.09.076 BindingDB Entry DOI: 10.7270/Q21V5GXB
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50195545 (CHEMBL3923932) Show SMILES COc1cc(cc(Br)c1OC)C1CC(=NN1C(C)=O)c1ccc2ccccc2c1 |c:14| Show InChI InChI=1S/C23H21BrN2O3/c1-14(27)26-21(18-11-19(24)23(29-3)22(12-18)28-2)13-20(25-26)17-9-8-15-6-4-5-7-16(15)10-17/h4-12,21H,13H2,1-3H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University Bayreuth Curated by ChEMBL					Assay Description Inhibition of BCRP in human MCF7/Topo cells assessed as mitoxantrone accumulation preincubated for 10 mins followed by mitoxantrone addition measured...				Bioorg Med Chem Lett 26: 5168-5171 (2016) Article DOI: 10.1016/j.bmcl.2016.09.076 BindingDB Entry DOI: 10.7270/Q21V5GXB
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50195541 (CHEMBL3984719) Show SMILES COc1cc(cc(Cl)c1OC)C1CC(=NN1C(C)=O)c1ccc2ccccc2c1 |c:14| Show InChI InChI=1S/C23H21ClN2O3/c1-14(27)26-21(18-11-19(24)23(29-3)22(12-18)28-2)13-20(25-26)17-9-8-15-6-4-5-7-16(15)10-17/h4-12,21H,13H2,1-3H3	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.21E+4	n/a	n/a	n/a	n/a	n/a	n/a
University Bayreuth Curated by ChEMBL					Assay Description Inhibition of P-gp in human KB-V1/Vbl cells assessed as calcein-AM accumulation preincubated for 15 mins followed by calcein-AM addition measured aft...				Bioorg Med Chem Lett 26: 5168-5171 (2016) Article DOI: 10.1016/j.bmcl.2016.09.076 BindingDB Entry DOI: 10.7270/Q21V5GXB
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50195545 (CHEMBL3923932) Show SMILES COc1cc(cc(Br)c1OC)C1CC(=NN1C(C)=O)c1ccc2ccccc2c1 |c:14| Show InChI InChI=1S/C23H21BrN2O3/c1-14(27)26-21(18-11-19(24)23(29-3)22(12-18)28-2)13-20(25-26)17-9-8-15-6-4-5-7-16(15)10-17/h4-12,21H,13H2,1-3H3	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.26E+4	n/a	n/a	n/a	n/a	n/a	n/a
University Bayreuth Curated by ChEMBL					Assay Description Inhibition of P-gp in human KB-V1/Vbl cells assessed as calcein-AM accumulation preincubated for 15 mins followed by calcein-AM addition measured aft...				Bioorg Med Chem Lett 26: 5168-5171 (2016) Article DOI: 10.1016/j.bmcl.2016.09.076 BindingDB Entry DOI: 10.7270/Q21V5GXB
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50195543 (CHEMBL2236206) Show SMILES COc1cc(\C=C\C(=O)c2ccc3ccccc3c2)cc(OC)c1OC Show InChI InChI=1S/C22H20O4/c1-24-20-12-15(13-21(25-2)22(20)26-3)8-11-19(23)18-10-9-16-6-4-5-7-17(16)14-18/h4-14H,1-3H3/b11-8+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
University Bayreuth Curated by ChEMBL					Assay Description Inhibition of P-gp in human KB-V1/Vbl cells assessed as calcein-AM accumulation preincubated for 15 mins followed by calcein-AM addition measured aft...				Bioorg Med Chem Lett 26: 5168-5171 (2016) Article DOI: 10.1016/j.bmcl.2016.09.076 BindingDB Entry DOI: 10.7270/Q21V5GXB
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50195542 (CHEMBL3895919) Show SMILES COc1cc(cc(I)c1OC)C1CC(=NN1C(C)=O)c1ccc2ccccc2c1 |c:14| Show InChI InChI=1S/C23H21IN2O3/c1-14(27)26-21(18-11-19(24)23(29-3)22(12-18)28-2)13-20(25-26)17-9-8-15-6-4-5-7-16(15)10-17/h4-12,21H,13H2,1-3H3	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.63E+4	n/a	n/a	n/a	n/a	n/a	n/a
University Bayreuth Curated by ChEMBL					Assay Description Inhibition of P-gp in human KB-V1/Vbl cells assessed as calcein-AM accumulation preincubated for 15 mins followed by calcein-AM addition measured aft...				Bioorg Med Chem Lett 26: 5168-5171 (2016) Article DOI: 10.1016/j.bmcl.2016.09.076 BindingDB Entry DOI: 10.7270/Q21V5GXB
					More data for this Ligand-Target Pair
Plasminogen activator inhibitor 1 (Homo sapiens (Human))	BDBM50111302 (8-(4-{[1-(4-Chloro-phenyl)-4-hydroxy-2-oxo-2,5-dih...) Show SMILES COC(=O)CCCCCCCOc1ccc(NC(=O)C2C(=O)CN(C2=O)c2ccc(Cl)cc2)cc1 Show InChI InChI=1S/C26H29ClN2O6/c1-34-23(31)7-5-3-2-4-6-16-35-21-14-10-19(11-15-21)28-25(32)24-22(30)17-29(26(24)33)20-12-8-18(27)9-13-20/h8-15,24H,2-7,16-17H2,1H3,(H,28,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Bayreuth Curated by ChEMBL					Assay Description Inhibition of PAI1				Bioorg Med Chem 16: 4203-21 (2008) Article DOI: 10.1016/j.bmc.2008.02.069 BindingDB Entry DOI: 10.7270/Q2C24W6P
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50261631 (3-(3-(trifluoromethyl)benzylthio)-5-sec-butyl-4-hy...) Show SMILES CCC(C)C1NC(=O)C(SCc2cccc(c2)C(F)(F)F)C1=O Show InChI InChI=1S/C16H18F3NO2S/c1-3-9(2)12-13(21)14(15(22)20-12)23-8-10-5-4-6-11(7-10)16(17,18)19/h4-7,9,12,14H,3,8H2,1-2H3,(H,20,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Bayreuth Curated by ChEMBL					Assay Description Inhibition of BACE1 by FRET assay				Bioorg Med Chem 16: 4203-21 (2008) Article DOI: 10.1016/j.bmc.2008.02.069 BindingDB Entry DOI: 10.7270/Q2C24W6P
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM81939 (CAS_52-53-9 | NSC_62969 | VERAPAMIL) Show SMILES COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	6.56E+4	n/a	n/a	n/a	n/a	n/a	n/a
University Bayreuth Curated by ChEMBL					Assay Description Inhibition of P-gp in human KB-V1/Vbl cells assessed as calcein-AM accumulation preincubated for 15 mins followed by calcein-AM addition measured aft...				Bioorg Med Chem Lett 26: 5168-5171 (2016) Article DOI: 10.1016/j.bmcl.2016.09.076 BindingDB Entry DOI: 10.7270/Q21V5GXB
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50195539 (CHEMBL3926291) Show SMILES COc1cc(\C=C\C(=O)c2ccc3ccccc3c2)cc(I)c1OC Show InChI InChI=1S/C21H17IO3/c1-24-20-12-14(11-18(22)21(20)25-2)7-10-19(23)17-9-8-15-5-3-4-6-16(15)13-17/h3-13H,1-2H3/b10-7+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University Bayreuth Curated by ChEMBL					Assay Description Inhibition of P-gp in human KB-V1/Vbl cells assessed as calcein-AM accumulation preincubated for 15 mins followed by calcein-AM addition measured aft...				Bioorg Med Chem Lett 26: 5168-5171 (2016) Article DOI: 10.1016/j.bmcl.2016.09.076 BindingDB Entry DOI: 10.7270/Q21V5GXB
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50195540 (CHEMBL3898212) Show SMILES COc1cc(\C=C\C(=O)c2ccc3ccccc3c2)cc(Br)c1OC Show InChI InChI=1S/C21H17BrO3/c1-24-20-12-14(11-18(22)21(20)25-2)7-10-19(23)17-9-8-15-5-3-4-6-16(15)13-17/h3-13H,1-2H3/b10-7+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University Bayreuth Curated by ChEMBL					Assay Description Inhibition of P-gp in human KB-V1/Vbl cells assessed as calcein-AM accumulation preincubated for 15 mins followed by calcein-AM addition measured aft...				Bioorg Med Chem Lett 26: 5168-5171 (2016) Article DOI: 10.1016/j.bmcl.2016.09.076 BindingDB Entry DOI: 10.7270/Q21V5GXB
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50195544 (CHEMBL3891465) Show SMILES COc1cc(\C=C\C(=O)c2ccc3ccccc3c2)cc(Cl)c1OC Show InChI InChI=1S/C21H17ClO3/c1-24-20-12-14(11-18(22)21(20)25-2)7-10-19(23)17-9-8-15-5-3-4-6-16(15)13-17/h3-13H,1-2H3/b10-7+	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University Bayreuth Curated by ChEMBL					Assay Description Inhibition of P-gp in human KB-V1/Vbl cells assessed as calcein-AM accumulation preincubated for 15 mins followed by calcein-AM addition measured aft...				Bioorg Med Chem Lett 26: 5168-5171 (2016) Article DOI: 10.1016/j.bmcl.2016.09.076 BindingDB Entry DOI: 10.7270/Q21V5GXB
					More data for this Ligand-Target Pair