Compile Data Set for Download or QSAR

Found 47 hits Enz. Inhib. hit(s) with all data for entry = 50014730   

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
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50315305 ((S)-N-((1H-benzo[d]imidazol-2-yl)methyl)-N-(4-amin...) Show SMILES NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins f...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50443541 (CHEMBL3091687) Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins f...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50579580 (CHEMBL4862509) Show SMILES [H][C@@]12CN(C)C[C@]1([H])CN(C2)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins f...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50579579 (CHEMBL4853570) Show SMILES [H][C@@]12CNC[C@]1([H])CN(C2)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins f...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50579583 (CHEMBL4877757) Show SMILES CN(C)[C@@H]1CCN(C1)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins f...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50579582 (CHEMBL4875030) Show SMILES [H][C@@]12CCN(C)[C@]1([H])CN(C2)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia 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					Assay Description Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins f...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50579584 (CHEMBL4863276) Show SMILES CN(C)[C@H]1CCN(C1)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia 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					Assay Description Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins f...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50579576 (CHEMBL4857452) Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N(C)C1CCN(C)CC1)[C@H]1CCCc2cccnc12 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins f...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50579585 (CHEMBL4874526) Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2NC1CCNCC1)[C@H]1CCCc2cccnc12 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins f...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50579581 (CHEMBL4862362) Show SMILES [H][C@]12CCN(C)[C@@]1([H])CN(C2)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins f...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50579574 (CHEMBL4846946) Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCC(N)CC1)[C@H]1CCCc2cccnc12 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins f...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50579577 (CHEMBL4876951) Show SMILES CN(C)C1CCN(CC1)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins f...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50579578 (CHEMBL4858136) Show SMILES CN(C[C@@H]1Cc2c(CN1)cccc2NN1CCN(C)CC1)[C@H]1CCCc2cccnc12 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins f...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50443541 (CHEMBL3091687) Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	320	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant CYP2D6 expressed in insect cells using AMMC as substrate preincubated for 30 mins followed by NADPH regenerating syst...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50579575 (CHEMBL4864332) Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N[C@H]1CC[C@H](N)CC1)[C@H]1CCCc2cccnc12 |r,wU:3.2,17.19,wD:21.23,14.15,(6.81,-26.81,;5.48,-26.03,;4.14,-26.8,;4.14,-28.34,;5.47,-29.11,;5.46,-30.65,;4.12,-31.41,;2.79,-30.64,;2.8,-29.1,;4.11,-32.95,;5.44,-33.73,;6.78,-32.96,;6.78,-31.42,;8.12,-30.66,;9.45,-31.43,;9.45,-32.97,;10.77,-33.74,;12.11,-32.98,;13.44,-33.76,;12.12,-31.44,;10.79,-30.66,;5.48,-24.49,;6.83,-23.72,;6.83,-22.17,;5.49,-21.38,;4.15,-22.16,;2.81,-21.4,;1.48,-22.17,;1.48,-23.72,;2.81,-24.49,;4.14,-23.72,)| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	755	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins f...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50315305 ((S)-N-((1H-benzo[d]imidazol-2-yl)methyl)-N-(4-amin...) Show SMILES NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.64E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant CYP2D6 expressed in insect cells using AMMC as substrate preincubated for 30 mins followed by NADPH regenerating syst...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50579573 (CHEMBL4849088) Show SMILES CN(C[C@@H]1Cc2c(CN1)cccc2NC1CCNCC1)[C@H]1CCCc2cccnc12 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.67E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins f...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50579583 (CHEMBL4877757) Show SMILES CN(C)[C@@H]1CCN(C1)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.67E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant CYP2D6 expressed in insect cells using AMMC as substrate preincubated for 30 mins followed by NADPH regenerating syst...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50579574 (CHEMBL4846946) Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCC(N)CC1)[C@H]1CCCc2cccnc12 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.96E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant CYP2D6 expressed in insect cells using AMMC as substrate preincubated for 30 mins followed by NADPH regenerating syst...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50579577 (CHEMBL4876951) Show SMILES CN(C)C1CCN(CC1)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r| 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	6.67E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP2C9 (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50579578 (CHEMBL4858136) Show SMILES CN(C[C@@H]1Cc2c(CN1)cccc2NN1CCN(C)CC1)[C@H]1CCCc2cccnc12 |r| 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	6.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human ERG by automated patch clamp method				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50579579 (CHEMBL4853570) Show SMILES [H][C@@]12CNC[C@]1([H])CN(C2)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.81E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant CYP2D6 expressed in insect cells using AMMC as substrate preincubated for 30 mins followed by NADPH regenerating syst...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50579584 (CHEMBL4863276) Show SMILES CN(C)[C@H]1CCN(C1)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.54E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant CYP2D6 expressed in insect cells using AMMC as substrate preincubated for 30 mins followed by NADPH regenerating syst...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50579581 (CHEMBL4862362) Show SMILES [H][C@]12CCN(C)[C@@]1([H])CN(C2)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.73E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant CYP2D6 expressed in insect cells using AMMC as substrate preincubated for 30 mins followed by NADPH regenerating syst...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50579582 (CHEMBL4875030) Show SMILES [H][C@@]12CCN(C)[C@]1([H])CN(C2)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.86E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant CYP2D6 expressed in insect cells using AMMC as substrate preincubated for 30 mins followed by NADPH regenerating syst...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50579585 (CHEMBL4874526) Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2NC1CCNCC1)[C@H]1CCCc2cccnc12 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant CYP2D6 expressed in insect cells using AMMC as substrate preincubated for 30 mins followed by NADPH regenerating syst...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50579573 (CHEMBL4849088) Show SMILES CN(C[C@@H]1Cc2c(CN1)cccc2NC1CCNCC1)[C@H]1CCCc2cccnc12 |r| 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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP3A4 (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50579575 (CHEMBL4864332) Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N[C@H]1CC[C@H](N)CC1)[C@H]1CCCc2cccnc12 |r,wU:3.2,17.19,wD:21.23,14.15,(6.81,-26.81,;5.48,-26.03,;4.14,-26.8,;4.14,-28.34,;5.47,-29.11,;5.46,-30.65,;4.12,-31.41,;2.79,-30.64,;2.8,-29.1,;4.11,-32.95,;5.44,-33.73,;6.78,-32.96,;6.78,-31.42,;8.12,-30.66,;9.45,-31.43,;9.45,-32.97,;10.77,-33.74,;12.11,-32.98,;13.44,-33.76,;12.12,-31.44,;10.79,-30.66,;5.48,-24.49,;6.83,-23.72,;6.83,-22.17,;5.49,-21.38,;4.15,-22.16,;2.81,-21.4,;1.48,-22.17,;1.48,-23.72,;2.81,-24.49,;4.14,-23.72,)| 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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP3A4 (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50579576 (CHEMBL4857452) Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N(C)C1CCN(C)CC1)[C@H]1CCCc2cccnc12 |r| 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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP3A4 (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50579577 (CHEMBL4876951) Show SMILES CN(C)C1CCN(CC1)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r| 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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP3A4 (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50579578 (CHEMBL4858136) Show SMILES CN(C[C@@H]1Cc2c(CN1)cccc2NN1CCN(C)CC1)[C@H]1CCCc2cccnc12 |r| 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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP3A4 (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50579580 (CHEMBL4862509) Show SMILES [H][C@@]12CN(C)C[C@]1([H])CN(C2)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r| 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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP3A4 (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50579585 (CHEMBL4874526) Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2NC1CCNCC1)[C@H]1CCCc2cccnc12 |r| 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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP3A4 (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50315305 ((S)-N-((1H-benzo[d]imidazol-2-yl)methyl)-N-(4-amin...) Show SMILES NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/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	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP3A4 (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50443541 (CHEMBL3091687) Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r| Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP3A4 (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50579574 (CHEMBL4846946) Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCC(N)CC1)[C@H]1CCCc2cccnc12 |r| 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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP3A4 (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50579579 (CHEMBL4853570) Show SMILES [H][C@@]12CNC[C@]1([H])CN(C2)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r| 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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP3A4 (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50579581 (CHEMBL4862362) Show SMILES [H][C@]12CCN(C)[C@@]1([H])CN(C2)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r| 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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP3A4 (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50579582 (CHEMBL4875030) Show SMILES [H][C@@]12CCN(C)[C@]1([H])CN(C2)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r| 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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP3A4 (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50579583 (CHEMBL4877757) Show SMILES CN(C)[C@@H]1CCN(C1)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r| 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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP3A4 (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50579584 (CHEMBL4863276) Show SMILES CN(C)[C@H]1CCN(C1)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r| 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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP3A4 (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50579573 (CHEMBL4849088) Show SMILES CN(C[C@@H]1Cc2c(CN1)cccc2NC1CCNCC1)[C@H]1CCCc2cccnc12 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant CYP2D6 expressed in insect cells using AMMC as substrate preincubated for 30 mins followed by NADPH regenerating syst...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50579580 (CHEMBL4862509) Show SMILES [H][C@@]12CN(C)C[C@]1([H])CN(C2)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant CYP2D6 expressed in insect cells using AMMC as substrate preincubated for 30 mins followed by NADPH regenerating syst...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50579578 (CHEMBL4858136) Show SMILES CN(C[C@@H]1Cc2c(CN1)cccc2NN1CCN(C)CC1)[C@H]1CCCc2cccnc12 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant CYP2D6 expressed in insect cells using AMMC as substrate preincubated for 30 mins followed by NADPH regenerating syst...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50579575 (CHEMBL4864332) Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N[C@H]1CC[C@H](N)CC1)[C@H]1CCCc2cccnc12 |r,wU:3.2,17.19,wD:21.23,14.15,(6.81,-26.81,;5.48,-26.03,;4.14,-26.8,;4.14,-28.34,;5.47,-29.11,;5.46,-30.65,;4.12,-31.41,;2.79,-30.64,;2.8,-29.1,;4.11,-32.95,;5.44,-33.73,;6.78,-32.96,;6.78,-31.42,;8.12,-30.66,;9.45,-31.43,;9.45,-32.97,;10.77,-33.74,;12.11,-32.98,;13.44,-33.76,;12.12,-31.44,;10.79,-30.66,;5.48,-24.49,;6.83,-23.72,;6.83,-22.17,;5.49,-21.38,;4.15,-22.16,;2.81,-21.4,;1.48,-22.17,;1.48,-23.72,;2.81,-24.49,;4.14,-23.72,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant CYP2D6 expressed in insect cells using AMMC as substrate preincubated for 30 mins followed by NADPH regenerating syst...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50579576 (CHEMBL4857452) Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N(C)C1CCN(C)CC1)[C@H]1CCCc2cccnc12 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant CYP2D6 expressed in insect cells using AMMC as substrate preincubated for 30 mins followed by NADPH regenerating syst...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50579577 (CHEMBL4876951) Show SMILES CN(C)C1CCN(CC1)c1cccc2CN[C@@H](CN(C)[C@H]3CCCc4cccnc34)Cc12 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant CYP2D6 expressed in insect cells using AMMC as substrate preincubated for 30 mins followed by NADPH regenerating syst...				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00449 BindingDB Entry DOI: 10.7270/Q23N277W
					More data for this Ligand-Target Pair