BDBM50207533 CHEMBL3956669

SMILES: NC(=N)NCCCC1CSC2CN(Cc3ccc4ccccc4c3Br)C(=O)[C@H](CCCNC(N)=N)N2C1=O

InChI Key: InChIKey=MQSKYOSMERCKOO-CKHPTIKVSA-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 = 50207533   

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))	BDBM50207533 (CHEMBL3956669) Show SMILES NC(=N)NCCCC1CSC2CN(Cc3ccc4ccccc4c3Br)C(=O)[C@H](CCCNC(N)=N)N2C1=O |r| Show InChI InChI=1S/C26H35BrN8O2S/c27-22-17(10-9-16-5-1-2-7-19(16)22)13-34-14-21-35(20(24(34)37)8-4-12-33-26(30)31)23(36)18(15-38-21)6-3-11-32-25(28)29/h1-2,5,7,9-10,18,20-21H,3-4,6,8,11-15H2,(H4,28,29,32)(H4,30,31,33)/t18?,20-,21?/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	6.10E+4	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))	BDBM50207533 (CHEMBL3956669) Show SMILES NC(=N)NCCCC1CSC2CN(Cc3ccc4ccccc4c3Br)C(=O)[C@H](CCCNC(N)=N)N2C1=O |r| Show InChI InChI=1S/C26H35BrN8O2S/c27-22-17(10-9-16-5-1-2-7-19(16)22)13-34-14-21-35(20(24(34)37)8-4-12-33-26(30)31)23(36)18(15-38-21)6-3-11-32-25(28)29/h1-2,5,7,9-10,18,20-21H,3-4,6,8,11-15H2,(H4,28,29,32)(H4,30,31,33)/t18?,20-,21?/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	6.17E+4	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