BDBM50196251 CHEMBL3912312

SMILES: CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)c1cc2ccccc2[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O

InChI Key: InChIKey=LZJCIUUHBAXEDP-PQAVBHKMSA-N

Data: 1 IC50  1 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 = 50196251   

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 (Homo sapiens (Human))	BDBM50196251 (CHEMBL3912312) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)c1cc2ccccc2[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C144H221N47O31S2/c1-78(2)66-102(179-130(213)109(75-194)186-135(218)114(101-72-86-26-6-7-29-92(86)170-101)189-134(217)113-39-22-64-190(113)136(219)91(149)27-8-12-54-145)123(206)185-108(74-193)129(212)181-103(68-80-41-48-87(195)49-42-80)124(207)176-97(36-20-62-167-143(158)159)121(204)184-107(73-192)128(211)169-79(3)115(198)162-57-15-11-32-100(138(221)222)178-131(214)110-76-223-224-77-111(188-127(210)106(71-83-40-47-84-24-4-5-25-85(84)67-83)180-120(203)94(33-17-59-164-140(152)153)171-116(199)90(148)28-16-58-163-139(150)151)132(215)182-104(69-81-43-50-88(196)51-44-81)125(208)174-95(34-18-60-165-141(154)155)117(200)172-93(30-9-13-55-146)119(202)177-99(31-10-14-56-147)137(220)191-65-23-38-112(191)133(216)183-105(70-82-45-52-89(197)53-46-82)126(209)175-96(35-19-61-166-142(156)157)118(201)173-98(122(205)187-110)37-21-63-168-144(160)161/h4-7,24-26,29,40-53,67,72,78-79,90-91,93-100,102-114,170,192-197H,8-23,27-28,30-39,54-66,68-71,73-77,145-149H2,1-3H3,(H,162,198)(H,169,211)(H,171,199)(H,172,200)(H,173,201)(H,174,208)(H,175,209)(H,176,207)(H,177,202)(H,178,214)(H,179,213)(H,180,203)(H,181,212)(H,182,215)(H,183,216)(H,184,204)(H,185,206)(H,186,218)(H,187,205)(H,188,210)(H,189,217)(H,221,222)(H4,150,151,163)(H4,152,153,164)(H4,154,155,165)(H4,156,157,166)(H4,158,159,167)(H4,160,161,168)/t79-,90-,91-,93-,94-,95-,96-,97-,98-,99+,100-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-/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	64	n/a	n/a	n/a	n/a
Universit£ de Sherbrooke Curated by ChEMBL					Assay Description Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub...				J Med Chem 59: 7512-24 (2016) Article DOI: 10.1021/acs.jmedchem.6b00566 BindingDB Entry DOI: 10.7270/Q2MP5576
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50196251 (CHEMBL3912312) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)c1cc2ccccc2[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C144H221N47O31S2/c1-78(2)66-102(179-130(213)109(75-194)186-135(218)114(101-72-86-26-6-7-29-92(86)170-101)189-134(217)113-39-22-64-190(113)136(219)91(149)27-8-12-54-145)123(206)185-108(74-193)129(212)181-103(68-80-41-48-87(195)49-42-80)124(207)176-97(36-20-62-167-143(158)159)121(204)184-107(73-192)128(211)169-79(3)115(198)162-57-15-11-32-100(138(221)222)178-131(214)110-76-223-224-77-111(188-127(210)106(71-83-40-47-84-24-4-5-25-85(84)67-83)180-120(203)94(33-17-59-164-140(152)153)171-116(199)90(148)28-16-58-163-139(150)151)132(215)182-104(69-81-43-50-88(196)51-44-81)125(208)174-95(34-18-60-165-141(154)155)117(200)172-93(30-9-13-55-146)119(202)177-99(31-10-14-56-147)137(220)191-65-23-38-112(191)133(216)183-105(70-82-45-52-89(197)53-46-82)126(209)175-96(35-19-61-166-142(156)157)118(201)173-98(122(205)187-110)37-21-63-168-144(160)161/h4-7,24-26,29,40-53,67,72,78-79,90-91,93-100,102-114,170,192-197H,8-23,27-28,30-39,54-66,68-71,73-77,145-149H2,1-3H3,(H,162,198)(H,169,211)(H,171,199)(H,172,200)(H,173,201)(H,174,208)(H,175,209)(H,176,207)(H,177,202)(H,178,214)(H,179,213)(H,180,203)(H,181,212)(H,182,215)(H,183,216)(H,184,204)(H,185,206)(H,186,218)(H,187,205)(H,188,210)(H,189,217)(H,221,222)(H4,150,151,163)(H4,152,153,164)(H4,154,155,165)(H4,156,157,166)(H4,158,159,167)(H4,160,161,168)/t79-,90-,91-,93-,94-,95-,96-,97-,98-,99+,100-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Sherbrooke Curated by ChEMBL					Assay Description Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi...				J Med Chem 59: 7512-24 (2016) Article DOI: 10.1021/acs.jmedchem.6b00566 BindingDB Entry DOI: 10.7270/Q2MP5576
					More data for this Ligand-Target Pair