Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 807.9 BDBM50264082

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   

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
Atypical chemokine receptor 3 (Homo sapiens (Human))	BDBM50264082 (CHEMBL4094960) Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1ccc3ccccc3c1)NC(=O)[C@H](CCCNC(N)=O)N(C)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc1c[nH]c3ccccc13)NC2=O |r| Show InChI InChI=1S/C42H53N11O6/c1-52-34(14-7-19-47-42(45)59)37(55)51-33(22-25-16-17-26-9-2-3-10-27(26)21-25)40(58)53-20-8-15-35(53)38(56)50-32(23-28-24-48-30-12-5-4-11-29(28)30)36(54)49-31(39(52)57)13-6-18-46-41(43)44/h2-5,9-12,16-17,21,24,31-35,48H,6-8,13-15,18-20,22-23H2,1H3,(H,49,54)(H,50,56)(H,51,55)(H4,43,44,46)(H3,45,47,59)/t31-,32+,33-,34-,35-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method				J Med Chem 61: 3745-3751 (2018) Article DOI: 10.1021/acs.jmedchem.8b00336 BindingDB Entry DOI: 10.7270/Q23B62M5
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50264082 (CHEMBL4094960) Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1ccc3ccccc3c1)NC(=O)[C@H](CCCNC(N)=O)N(C)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc1c[nH]c3ccccc13)NC2=O |r| Show InChI InChI=1S/C42H53N11O6/c1-52-34(14-7-19-47-42(45)59)37(55)51-33(22-25-16-17-26-9-2-3-10-27(26)21-25)40(58)53-20-8-15-35(53)38(56)50-32(23-28-24-48-30-12-5-4-11-29(28)30)36(54)49-31(39(52)57)13-6-18-46-41(43)44/h2-5,9-12,16-17,21,24,31-35,48H,6-8,13-15,18-20,22-23H2,1H3,(H,49,54)(H,50,56)(H,51,55)(H4,43,44,46)(H3,45,47,59)/t31-,32+,33-,34-,35-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Curated by ChEMBL					Assay Description Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method				J Med Chem 61: 3745-3751 (2018) Article DOI: 10.1021/acs.jmedchem.8b00336 BindingDB Entry DOI: 10.7270/Q23B62M5
					More data for this Ligand-Target Pair