BDBM50270049 CHEMBL4096305
SMILES: NC\C=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
InChI Key: InChIKey=VUXQRANDPGSPRS-QOZQEUDZSA-N
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
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C-X-C chemokine receptor type 4 (Homo sapiens (Human)) | BDBM50270049 (CHEMBL4096305) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a |
Emory University Curated by ChEMBL | Assay Description Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of Ca2+ flux measured for 90 secs by calcium dye-based fluorescence assay | J Med Chem 61: 946-979 (2018) Article DOI: 10.1021/acs.jmedchem.7b01420 BindingDB Entry DOI: 10.7270/Q2KH0QTH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50270049 (CHEMBL4096305) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 1.27E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University Curated by ChEMBL | Assay Description Inhibition of CYP3A4 (unknown origin) | J Med Chem 61: 946-979 (2018) Article DOI: 10.1021/acs.jmedchem.7b01420 BindingDB Entry DOI: 10.7270/Q2KH0QTH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
C-X-C chemokine receptor type 4 (Homo sapiens (Human)) | BDBM50270049 (CHEMBL4096305) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 9.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University Curated by ChEMBL | Assay Description Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF... | J Med Chem 61: 946-979 (2018) Article DOI: 10.1021/acs.jmedchem.7b01420 BindingDB Entry DOI: 10.7270/Q2KH0QTH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
C-X-C chemokine receptor type 4 (Homo sapiens (Human)) | BDBM50270049 (CHEMBL4096305) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University Curated by ChEMBL | Assay Description Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 ... | ACS Med Chem Lett 9: 89-93 (2018) Article DOI: 10.1021/acsmedchemlett.7b00406 BindingDB Entry DOI: 10.7270/Q2765HV5 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50270049 (CHEMBL4096305) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | 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 |
Emory University Curated by ChEMBL | Assay Description Inhibition of CYP3A4 (unknown origin) using BFC as substrate | ACS Med Chem Lett 9: 89-93 (2018) Article DOI: 10.1021/acsmedchemlett.7b00406 BindingDB Entry DOI: 10.7270/Q2765HV5 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human)) | BDBM50270049 (CHEMBL4096305) | Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 610 | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University Curated by ChEMBL | Assay Description Antagonist activity at mAChR M3 in human CCRF-CEM cells assessed as inhibition of acetylcholine-mediated calcium flux incubated for 25 mins followed ... | ACS Med Chem Lett 9: 89-93 (2018) Article DOI: 10.1021/acsmedchemlett.7b00406 BindingDB Entry DOI: 10.7270/Q2765HV5 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2D6 (Homo sapiens (Human)) | BDBM50270049 (CHEMBL4096305) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 330 | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University Curated by ChEMBL | Assay Description Inhibition of recombinant human CYP2D6 expressed in insect microsomes using AMMC as substrate preincubated for 30 mins followed by NADPH addition mea... | ACS Med Chem Lett 9: 89-93 (2018) Article DOI: 10.1021/acsmedchemlett.7b00406 BindingDB Entry DOI: 10.7270/Q2765HV5 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2D6 (Homo sapiens (Human)) | BDBM50270049 (CHEMBL4096305) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 333 | n/a | n/a | n/a | n/a | n/a | n/a |
Emory University Curated by ChEMBL | Assay Description Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addi... | J Med Chem 61: 946-979 (2018) Article DOI: 10.1021/acs.jmedchem.7b01420 BindingDB Entry DOI: 10.7270/Q2KH0QTH | |||||||||||
More data for this Ligand-Target Pair |