Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 2108.4 BDBM50048414

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

Found 1 hit 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
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50048414 (CHEMBL3360195) Show SMILES [H][C@@]12CCCN1C(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O |r| Show InChI InChI=1S/C91H138N34O21S2/c1-48(126)112-57(18-6-36-106-86(95)96)72(132)114-61(21-9-39-109-89(101)102)76(136)121-66(45-52-15-4-14-51-13-2-3-16-55(51)52)80(140)124-68-47-148-147-46-67(81(141)113-56(71(92)131)17-5-35-105-85(93)94)123-77(137)62(23-11-41-111-91(104)146)116-73(133)58(19-7-37-107-87(97)98)118-79(139)65(44-50-27-31-54(128)32-28-50)122-83(143)69-24-12-42-125(69)84(144)63(33-34-70(129)130)119-75(135)60(20-8-38-108-88(99)100)115-74(134)59(22-10-40-110-90(103)145)117-78(138)64(120-82(68)142)43-49-25-29-53(127)30-26-49/h2-4,13-16,25-32,56-69,127-128H,5-12,17-24,33-47H2,1H3,(H2,92,131)(H,112,126)(H,113,141)(H,114,132)(H,115,134)(H,116,133)(H,117,138)(H,118,139)(H,119,135)(H,120,142)(H,121,136)(H,122,143)(H,123,137)(H,124,140)(H,129,130)(H4,93,94,105)(H4,95,96,106)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H3,103,110,145)(H3,104,111,146)/t56-,57-,58-,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,69-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.70	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Displacement of [125I]SDF1 from CXCR4 (unknown origin) expressed in CHO cells				J Med Chem 57: 8187-203 (2014) Article DOI: 10.1021/jm401823z BindingDB Entry DOI: 10.7270/Q2NC62T5
					More data for this Ligand-Target Pair