BDBM50207531 CHEMBL3897010

SMILES: [H][C@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@@H](CCNC(N)=N)CS2

InChI Key: InChIKey=ADYXKLLICWPDPD-FKBYEOEOSA-N

Data: 2 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50207531   

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
C-X-C chemokine receptor type 4 (CXCR4) (Homo sapiens (Human))	BDBM50207531 (CHEMBL3897010) Show SMILES [H][C@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@@H](CCNC(N)=N)CS2 |r| Show InChI InChI=1S/C26H36N8O2S/c27-25(28)31-11-3-6-21-24(36)33(13-10-17-7-8-18-4-1-2-5-19(18)14-17)15-22-34(21)23(35)20(16-37-22)9-12-32-26(29)30/h1-2,4-5,7-8,14,20-22H,3,6,9-13,15-16H2,(H4,27,28,31)(H4,29,30,32)/t20-,21-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
University of Bergen Curated by ChEMBL					Assay Description Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inos...				Bioorg Med Chem 25: 646-657 (2017) Article DOI: 10.1016/j.bmc.2016.11.036 BindingDB Entry DOI: 10.7270/Q2RV0QPQ
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4) (Homo sapiens (Human))	BDBM50207531 (CHEMBL3897010) Show SMILES [H][C@]12CN(CCc3ccc4ccccc4c3)C(=O)[C@H](CCCNC(N)=N)N1C(=O)[C@@H](CCNC(N)=N)CS2 |r| Show InChI InChI=1S/C26H36N8O2S/c27-25(28)31-11-3-6-21-24(36)33(13-10-17-7-8-18-4-1-2-5-19(18)14-17)15-22-34(21)23(35)20(16-37-22)9-12-32-26(29)30/h1-2,4-5,7-8,14,20-22H,3,6,9-13,15-16H2,(H4,27,28,31)(H4,29,30,32)/t20-,21-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
University of Bergen Curated by ChEMBL					Assay Description Antagonist activity at wild-type human CXCR4 expressed in COS7 cells co-expressing chimeric galphai assessed as inhibition of CXCL12-induced [3H]inos...				Bioorg Med Chem 25: 646-657 (2017) Article DOI: 10.1016/j.bmc.2016.11.036 BindingDB Entry DOI: 10.7270/Q2RV0QPQ
					More data for this Ligand-Target Pair