BindingDB PrimarySearch

BDBM50239947 CHEMBL4089730::US9872852, Example 202

SMILES: COc1nc(OCc2cccc(c2C)-c2ccccc2)ccc1CNCCNC(C)=O

InChI Key: InChIKey=JEDPSOYOYVELLZ-UHFFFAOYSA-N

Data: 8 IC50 2 EC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 50239947
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Programmed cell death 1 ligand 1 (Homo sapiens (Human))	BDBM50239947 (CHEMBL4089730 \| US9872852, Example 202) Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Jagiellonian University Curated by ChEMBL					Assay Description Binding affinity to His-tagged PD-L1 (unknown origin) assessed as reduction in PD-L1/PD1-Ig interaction preincubated with PD-L1 for 15 mins followed ...				J Med Chem 60: 5857-5867 (2017) Article DOI: 10.1021/acs.jmedchem.7b00293 BindingDB Entry DOI: 10.7270/Q2765HHP
Jagiellonian University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Programmed cell death 1 ligand 1 (Homo sapiens (Human))	BDBM50239947 (CHEMBL4089730 \| US9872852, Example 202) Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharmaceuticals					Assay Description All binding studies were performed in an HTRF assay buffer consisting of dPBS supplemented with 0.1% (withv) bovine serum albumin and 0.05% (v/v) Twe...				J Med Chem 51: 4-16 (2008) BindingDB Entry DOI: 10.7270/Q2RN3B42
Novartis Pharmaceuticals					More data for this Ligand-Target Pair				3D Structure (crystal)
Programmed cell death 1 ligand 1 (Homo sapiens (Human))	BDBM50239947 (CHEMBL4089730 \| US9872852, Example 202) Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Universidade de Lisboa Curated by ChEMBL					Assay Description Inhibition of PD-L1 (unknown origin)				J Med Chem 61: 10957-10975 (2018) Article DOI: 10.1021/acs.jmedchem.8b00541 BindingDB Entry DOI: 10.7270/Q2PZ5CHN
Universidade de Lisboa Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
PD-1/PD-L1 (Homo sapiens-Homo sapiens (Human))	BDBM50239947 (CHEMBL4089730 \| US9872852, Example 202) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	2.76E+3	n/a	n/a	n/a	n/a
Jagiellonian University Curated by ChEMBL					Assay Description Inhibition of PD1/PDL1 interaction in human Jurkat cells co-cultured with human U2OS cells expressing PDL1 assessed as reduction in SHP1 recruitment ...				J Med Chem 62: 7250-7263 (2019) Article DOI: 10.1021/acs.jmedchem.9b00795
Jagiellonian University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
PD-1/PD-L1 (Homo sapiens-Homo sapiens (Human))	BDBM50239947 (CHEMBL4089730 \| US9872852, Example 202) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	96	n/a	n/a	n/a	n/a	n/a	n/a
Jagiellonian University Curated by ChEMBL					Assay Description Inhibition of human Fc-tagged PD1 N-terminal domain (Leu25 to Gln167 residues) expressed in HEK293 cells/human His-tagged PDL1 (Phe19 to Arg238 resid...				J Med Chem 62: 7250-7263 (2019) Article DOI: 10.1021/acs.jmedchem.9b00795
Jagiellonian University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
PD-1/PD-L1 (Homo sapiens-Homo sapiens (Human))	BDBM50239947 (CHEMBL4089730 \| US9872852, Example 202) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
Jagiellonian University Curated by ChEMBL					Assay Description Inhibition of human PD1 stably expressed in human Jurkat T cells co-expressing NFAT-induced luciferase/human PDL1 stably expressed in CHOK1 cells co-...				J Med Chem 62: 7250-7263 (2019) Article DOI: 10.1021/acs.jmedchem.9b00795
Jagiellonian University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
PD-1/PD-L1 (Homo sapiens-Homo sapiens (Human))	BDBM50239947 (CHEMBL4089730 \| US9872852, Example 202) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
TBA					More data for this Ligand-Target Pair				3D Structure (crystal)
PD-1/PD-L1 (Homo sapiens-Homo sapiens (Human))	BDBM50239947 (CHEMBL4089730 \| US9872852, Example 202) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Japan Tobacco Inc. Curated by ChEMBL					Assay Description Inhibition of Ig-tagged human PD1/His-tagged human PDL1 interaction incubated for 30 mins by HTRF assay				Bioorg Med Chem Lett 29: 2464-2467 (2019) Article DOI: 10.1016/j.bmcl.2019.07.027
Japan Tobacco Inc. Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
PD-1/PD-L1 (Homo sapiens-Homo sapiens (Human))	BDBM50239947 (CHEMBL4089730 \| US9872852, Example 202) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
Southern Medical University Curated by ChEMBL					Assay Description Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay				J Med Chem 63: 8338-8358 (2020)
Southern Medical University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
PD-1/PD-L1 (Homo sapiens-Homo sapiens (Human))	BDBM50239947 (CHEMBL4089730 \| US9872852, Example 202) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	191	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay				Bioorg Med Chem Lett 30: (2020)
Zhejiang University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Programmed cell death 1 ligand 1 (Homo sapiens (Human))	BDBM50239947 (CHEMBL4089730 \| US9872852, Example 202) Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
TBA					More data for this Ligand-Target Pair				3D Structure (crystal)
PD-1/PD-L1 (Homo sapiens-Homo sapiens (Human))	BDBM50239947 (CHEMBL4089730 \| US9872852, Example 202) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
TBA					More data for this Ligand-Target Pair				3D Structure (crystal)
PD-1/PD-L1 (Homo sapiens-Homo sapiens (Human))	BDBM50239947 (CHEMBL4089730 \| US9872852, Example 202) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
TBA					More data for this Ligand-Target Pair				3D Structure (crystal)
PD-1/PD-L1 (Homo sapiens-Homo sapiens (Human))	BDBM50239947 (CHEMBL4089730 \| US9872852, Example 202) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of PD1/PDL1 interaction (unknown origin) after 15 mins by HTRF assay				J Med Chem 62: 1715-1730 (2019) Article DOI: 10.1021/acs.jmedchem.8b00990
China Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)