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PubMed code 26453409

Compile data set for download or QSAR
Found 2 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50128522
PNG
(CHEMBL3627930)
Show SMILES CC(=O)N[C@@H](CCCCNC(=O)CSC[C@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CS[C@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O)C(N)=O
Show InChI InChI=1S/C181H251N45O35S2/c1-105(227)197-121(37-7-9-72-191-145(230)103-262-102-126-156(241)205-122(98-106-62-68-114(228)69-63-106)152(237)201-117(38-10-74-193-178(183)184)148(233)199-119(40-12-76-195-180(187)188)150(235)203-124(154(239)207-126)100-108-60-66-110-32-2-4-34-112(110)96-108)160(244)210-79-15-43-128(210)162(246)212-81-17-45-130(212)164(248)214-83-19-47-132(214)166(250)216-85-21-49-134(216)168(252)218-87-23-51-136(218)170(254)220-89-25-53-138(220)172(256)222-91-27-55-140(222)174(258)224-93-29-57-142(224)176(260)226-95-31-59-144(226)177(261)225-94-30-58-143(225)175(259)223-92-28-56-141(223)173(257)221-90-26-54-139(221)171(255)219-88-24-52-137(219)169(253)217-86-22-50-135(217)167(251)215-84-20-48-133(215)165(249)213-82-18-46-131(213)163(247)211-80-16-44-129(211)161(245)209-78-14-42-127(209)157(242)198-116(147(182)232)36-6-8-73-192-146(231)104-263-159-158(243)206-123(99-107-64-70-115(229)71-65-107)153(238)202-118(39-11-75-194-179(185)186)149(234)200-120(41-13-77-196-181(189)190)151(236)204-125(155(240)208-159)101-109-61-67-111-33-3-5-35-113(111)97-109/h2-5,32-35,60-71,96-97,116-144,159,228-229H,6-31,36-59,72-95,98-104H2,1H3,(H2,182,232)(H,191,230)(H,192,231)(H,197,227)(H,198,242)(H,199,233)(H,200,234)(H,201,237)(H,202,238)(H,203,235)(H,204,236)(H,205,241)(H,206,243)(H,207,239)(H,208,240)(H4,183,184,193)(H4,185,186,194)(H4,187,188,195)(H4,189,190,196)/t116-,117-,118-,119-,120-,121-,122+,123+,124-,125-,126+,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,159+/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 44n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Displacement of fluorescently-labeled-TZ14011 from CXCR4 in human Jurkat cells incubated for 30 mins by fluorescence analysis


Bioorg Med Chem 23: 6967-73 (2015)


Article DOI: 10.1016/j.bmc.2015.09.040
BindingDB Entry DOI: 10.7270/Q2FX7C96
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50128523
PNG
(CHEMBL3628613)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CSCC(=O)NCCCC[C@H](NC(=O)CCCNC(=O)CCCCCN=[N+]=[N-])C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CS[C@@H]2NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc3ccc(O)cc3)NC2=O)C(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C189H265N49O36S2/c190-155(245)122(39-7-10-78-202-154(244)111-276-167-166(256)217-129(106-113-69-75-121(240)76-70-113)161(251)213-124(42-13-81-204-187(193)194)157(247)211-126(44-15-83-206-189(197)198)159(249)215-131(163(253)219-167)108-115-66-72-117-36-4-6-38-119(117)104-115)209-165(255)133-45-17-85-221(133)169(258)135-47-19-87-223(135)171(260)137-49-21-89-225(137)173(262)139-51-23-91-227(139)175(264)141-53-25-93-229(141)177(266)143-55-27-95-231(143)179(268)145-57-29-97-233(145)181(270)147-59-31-99-235(147)183(272)149-61-33-101-237(149)185(274)150-62-34-102-238(150)184(273)148-60-32-100-236(148)182(271)146-58-30-98-234(146)180(269)144-56-28-96-232(144)178(267)142-54-26-94-230(142)176(265)140-52-24-92-228(140)174(263)138-50-22-90-226(138)172(261)136-48-20-88-224(136)170(259)134-46-18-86-222(134)168(257)127(208-152(242)64-16-79-200-151(241)63-2-1-9-84-207-220-199)40-8-11-77-201-153(243)110-275-109-132-164(254)216-128(105-112-67-73-120(239)74-68-112)160(250)212-123(41-12-80-203-186(191)192)156(246)210-125(43-14-82-205-188(195)196)158(248)214-130(162(252)218-132)107-114-65-71-116-35-3-5-37-118(116)103-114/h3-6,35-38,65-76,103-104,122-150,167,239-240H,1-2,7-34,39-64,77-102,105-111H2,(H2,190,245)(H,200,241)(H,201,243)(H,202,244)(H,208,242)(H,209,255)(H,210,246)(H,211,247)(H,212,250)(H,213,251)(H,214,248)(H,215,249)(H,216,254)(H,217,256)(H,218,252)(H,219,253)(H4,191,192,203)(H4,193,194,204)(H4,195,196,205)(H4,197,198,206)/t122-,123-,124-,125-,126-,127-,128+,129+,130-,131-,132+,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,167-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 86n/an/an/an/an/an/a



Tokyo Medical and Dental University

Curated by ChEMBL


Assay Description
Displacement of fluorescently-labeled-TZ14011 from CXCR4 in human Jurkat cells incubated for 30 mins by fluorescence analysis


Bioorg Med Chem 23: 6967-73 (2015)


Article DOI: 10.1016/j.bmc.2015.09.040
BindingDB Entry DOI: 10.7270/Q2FX7C96
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%