BindingDB logo
myBDB logout

18 similar compounds to monomer 50379090

Compile data set for download or QSAR
Wt: 1951.3
BDBM50403815
Wt: 3484.8
BDBM50311134
Wt: 3420.7
BDBM50311135
Wt: 3394.7
BDBM50311136
Wt: 3408.7
BDBM50311137
Wt: 3436.8
BDBM50311138
Wt: 2036.4
BDBM50379088
Wt: 2782.3
BDBM50379089
Wt: 2620.1
BDBM50379091
Wt: 2939.5
BDBM50379092
Wt: 3026.5
BDBM50379093
Wt: 2619.1
BDBM50379094
Wt: 2782.3
BDBM50379095
Wt: 2938.5
BDBM50379096
Wt: 3025.6
BDBM50379097
Displayed 1 to 15 (of 18 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 50403815,50311134,50311135,50311136,50311137,50311138,50379088,50379089,50379091,50379092,50379093,50379094,50379095,50379096,50379097   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Leukocyte elastase


(Homo sapiens (Human))
BDBM50311138
PNG
(2-[(1R,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N4)NC(=O)[C@@H](CCCN=C(N)N)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C3=O)C(C)C)[C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2)C(C)C
Show InChI InChI=1S/C136H215N47O46S6/c1-12-63(9)104-130(227)175-84-56-232-231-55-83-122(219)166-71(22-16-34-149-135(143)144)114(211)165-72(23-17-35-150-136(145)146)115(212)168-77(42-100(199)200)118(215)171-81(53-186)121(218)169-78(43-101(201)202)119(216)176-86-58-234-230-54-82(174-117(214)74(39-66-26-28-67(187)29-27-66)159-94(192)48-154-110(207)75(40-91(138)189)160-95(193)47-153-109(206)70(164-123(84)220)21-15-33-148-134(141)142)113(210)156-50-96(194)161-79(51-184)112(209)155-49-97(195)162-80(52-185)120(217)167-76(41-99(197)198)111(208)152-44-92(190)151-45-98(196)178-102(61(5)6)127(224)177-87(59-235-233-57-85(124(221)180-104)172-107(204)65(11)158-93(191)46-157-125(222)88-24-18-36-182(88)131(86)228)132(229)183-37-19-25-89(183)126(223)179-103(62(7)8)128(225)181-105(64(10)13-2)129(226)170-73(38-60(3)4)116(213)163-69(30-31-90(137)188)106(203)68(108(205)173-83)20-14-32-147-133(139)140/h26-29,60-65,68-89,102-105,184-187H,12-25,30-59H2,1-11H3,(H2,137,188)(H2,138,189)(H,151,190)(H,152,208)(H,153,206)(H,154,207)(H,155,209)(H,156,210)(H,157,222)(H,158,191)(H,159,192)(H,160,193)(H,161,194)(H,162,195)(H,163,213)(H,164,220)(H,165,211)(H,166,219)(H,167,217)(H,168,212)(H,169,218)(H,170,226)(H,171,215)(H,172,204)(H,173,205)(H,174,214)(H,175,227)(H,176,216)(H,177,224)(H,178,196)(H,179,223)(H,180,221)(H,181,225)(H,197,198)(H,199,200)(H,201,202)(H4,139,140,147)(H4,141,142,148)(H4,143,144,149)(H4,145,146,150)/t63-,64-,65-,68?,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,102-,103-,104-,105-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
21n/an/an/an/an/an/an/an/a



Imperial College London SW7 2AZ

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase by substrate hydrolysis based fluorescence assay


J Med Chem 52: 6197-200 (2009)


Article DOI: 10.1021/jm901233u
BindingDB Entry DOI: 10.7270/Q2FT8M5N
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50311137
PNG
(2-[(1R,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](CCCN=C(N)N)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N4)NC(=O)[C@@H](NC3=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N2
Show InChI InChI=1S/C134H211N47O46S6/c1-11-61(7)102-127(224)169-72(37-59(3)4)115(212)162-68(29-30-89(135)186)104(201)67(19-13-31-145-131(137)138)107(204)172-82-54-229-230-55-83-122(219)163-69(20-14-32-146-132(139)140)108(205)151-46-94(191)159-74(39-90(136)187)109(206)152-47-93(190)158-73(38-65-25-27-66(185)28-26-65)116(213)173-81-53-228-232-57-85(175-118(215)77(42-100(199)200)168-120(217)80(52-184)170-117(214)76(41-99(197)198)167-114(211)71(22-16-34-148-134(143)144)164-113(210)70(165-121(82)218)21-15-33-147-133(141)142)129(226)180-35-17-23-87(180)124(221)155-45-92(189)156-63(9)105(202)171-84(123(220)179-103(62(8)12-2)128(225)174-83)56-231-233-58-86(130(227)181-36-18-24-88(181)125(222)157-64(10)106(203)178-102)176-126(223)101(60(5)6)177-97(194)44-149-91(188)43-150-110(207)75(40-98(195)196)166-119(216)79(51-183)161-96(193)48-153-111(208)78(50-182)160-95(192)49-154-112(81)209/h25-28,59-64,67-88,101-103,182-185H,11-24,29-58H2,1-10H3,(H2,135,186)(H2,136,187)(H,149,188)(H,150,207)(H,151,205)(H,152,206)(H,153,208)(H,154,209)(H,155,221)(H,156,189)(H,157,222)(H,158,190)(H,159,191)(H,160,192)(H,161,193)(H,162,212)(H,163,219)(H,164,210)(H,165,218)(H,166,216)(H,167,211)(H,168,217)(H,169,224)(H,170,214)(H,171,202)(H,172,204)(H,173,213)(H,174,225)(H,175,215)(H,176,223)(H,177,194)(H,178,203)(H,179,220)(H,195,196)(H,197,198)(H,199,200)(H4,137,138,145)(H4,139,140,146)(H4,141,142,147)(H4,143,144,148)/t61-,62-,63-,64-,67?,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,101-,102-,103-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
32n/an/an/an/an/an/an/an/a



Imperial College London SW7 2AZ

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase by substrate hydrolysis based fluorescence assay


J Med Chem 52: 6197-200 (2009)


Article DOI: 10.1021/jm901233u
BindingDB Entry DOI: 10.7270/Q2FT8M5N
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50311136
PNG
(2-[(1R,4S,7S,16S,19S,21S,24R,27S,30S,33S,36S,39S,4...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N4)NC(=O)[C@@H](CCCN=C(N)N)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC3=O)C(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2)C(C)C
Show InChI InChI=1S/C133H209N47O46S6/c1-11-61(8)102-127(224)174-83-55-230-229-54-82-121(218)164-69(20-14-32-146-132(140)141)112(209)163-70(21-15-33-147-133(142)143)113(210)166-75(40-98(196)197)116(213)169-79(51-183)119(216)167-76(41-99(198)199)117(214)175-85-57-232-227-52-80(172-115(212)72(37-64-24-26-65(184)27-25-64)157-92(189)46-151-108(205)73(38-89(135)186)158-93(190)45-150-107(204)68(162-122(83)219)19-13-31-145-131(138)139)111(208)153-48-94(191)159-77(49-181)110(207)152-47-95(192)160-78(50-182)118(215)165-74(39-97(194)195)109(206)149-42-90(187)148-43-96(193)176-100(59(4)5)126(223)173-81(53-228-231-56-84(123(220)178-102)170-104(201)62(9)155-91(188)44-154-124(221)86-22-16-34-179(86)128(85)225)120(217)156-63(10)105(202)177-101(60(6)7)129(226)180-35-17-23-87(180)125(222)168-71(36-58(2)3)114(211)161-67(28-29-88(134)185)103(200)66(106(203)171-82)18-12-30-144-130(136)137/h24-27,58-63,66-87,100-102,181-184H,11-23,28-57H2,1-10H3,(H2,134,185)(H2,135,186)(H,148,187)(H,149,206)(H,150,204)(H,151,205)(H,152,207)(H,153,208)(H,154,221)(H,155,188)(H,156,217)(H,157,189)(H,158,190)(H,159,191)(H,160,192)(H,161,211)(H,162,219)(H,163,209)(H,164,218)(H,165,215)(H,166,210)(H,167,216)(H,168,222)(H,169,213)(H,170,201)(H,171,203)(H,172,212)(H,173,223)(H,174,224)(H,175,214)(H,176,193)(H,177,202)(H,178,220)(H,194,195)(H,196,197)(H,198,199)(H4,136,137,144)(H4,138,139,145)(H4,140,141,146)(H4,142,143,147)/t61-,62-,63-,66?,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87?,100-,101?,102-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
500n/an/an/an/an/an/an/an/a



Imperial College London SW7 2AZ

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase by substrate hydrolysis based fluorescence assay


J Med Chem 52: 6197-200 (2009)


Article DOI: 10.1021/jm901233u
BindingDB Entry DOI: 10.7270/Q2FT8M5N
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50311135
PNG
(2-[(1R,7S,10S,16S,19S,22S,24S,27R,30S,33S,36S,39S,...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N4)NC(=O)[C@@H](CCCN=C(N)N)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C3=O)C(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2)C(C)C
Show InChI InChI=1S/C135H211N47O46S6/c1-10-63(8)104-128(225)174-83-56-231-230-55-82-121(218)165-70(20-13-33-148-134(142)143)113(210)164-71(21-14-34-149-135(144)145)114(211)167-76(42-100(198)199)117(214)170-80(53-185)120(217)168-77(43-101(200)201)118(215)175-85-58-233-229-54-81(173-116(213)73(39-65-25-27-66(186)28-26-65)158-94(191)48-153-109(206)74(40-91(137)188)159-95(192)47-152-108(205)69(163-122(83)219)19-12-32-147-133(140)141)112(209)155-50-96(193)160-78(51-183)111(208)154-49-97(194)161-79(52-184)119(216)166-75(41-99(196)197)110(207)151-44-92(189)150-45-98(195)177-102(61(4)5)127(224)176-86(59-234-232-57-84(123(220)179-104)171-106(203)64(9)157-93(190)46-156-124(221)87-22-15-35-180(87)129(85)226)130(227)181-36-16-24-89(181)126(223)178-103(62(6)7)131(228)182-37-17-23-88(182)125(222)169-72(38-60(2)3)115(212)162-68(29-30-90(136)187)105(202)67(107(204)172-82)18-11-31-146-132(138)139/h25-28,60-64,67-89,102-104,183-186H,10-24,29-59H2,1-9H3,(H2,136,187)(H2,137,188)(H,150,189)(H,151,207)(H,152,205)(H,153,206)(H,154,208)(H,155,209)(H,156,221)(H,157,190)(H,158,191)(H,159,192)(H,160,193)(H,161,194)(H,162,212)(H,163,219)(H,164,210)(H,165,218)(H,166,216)(H,167,211)(H,168,217)(H,169,222)(H,170,214)(H,171,203)(H,172,204)(H,173,213)(H,174,225)(H,175,215)(H,176,224)(H,177,195)(H,178,223)(H,179,220)(H,196,197)(H,198,199)(H,200,201)(H4,138,139,146)(H4,140,141,147)(H4,142,143,148)(H4,144,145,149)/t63-,64-,67?,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,102-,103?,104-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
520n/an/an/an/an/an/an/an/a



Imperial College London SW7 2AZ

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase by substrate hydrolysis based fluorescence assay


J Med Chem 52: 6197-200 (2009)


Article DOI: 10.1021/jm901233u
BindingDB Entry DOI: 10.7270/Q2FT8M5N
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50311134
PNG
(2-[(1R,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](CCCN=C(N)N)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N4)NC(=O)[C@@H](NC3=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N2
Show InChI InChI=1S/C140H215N47O46S6/c1-10-66(7)108-133(230)175-77(41-64(3)4)120(217)167-73(33-34-95(141)192)110(207)72(23-15-35-151-137(143)144)112(209)178-88-59-235-236-60-89-128(225)168-74(24-16-36-152-138(145)146)113(210)157-51-100(197)164-80(44-96(142)193)114(211)158-52-99(196)163-78(43-70-29-31-71(191)32-30-70)121(218)179-87-58-234-238-62-91(181-123(220)83(47-106(205)206)173-126(223)86(57-190)176-122(219)82(46-105(203)204)172-119(216)76(26-18-38-154-140(149)150)169-118(215)75(170-127(88)224)25-17-37-153-139(147)148)135(232)186-39-19-27-93(186)130(227)161-50-98(195)162-68(9)111(208)177-90(129(226)185-109(67(8)11-2)134(231)180-89)61-237-239-63-92(136(233)187-40-20-28-94(187)131(228)174-79(124(221)184-108)42-69-21-13-12-14-22-69)182-132(229)107(65(5)6)183-103(200)49-155-97(194)48-156-115(212)81(45-104(201)202)171-125(222)85(56-189)166-102(199)53-159-116(213)84(55-188)165-101(198)54-160-117(87)214/h12-14,21-22,29-32,64-68,72-94,107-109,188-191H,10-11,15-20,23-28,33-63H2,1-9H3,(H2,141,192)(H2,142,193)(H,155,194)(H,156,212)(H,157,210)(H,158,211)(H,159,213)(H,160,214)(H,161,227)(H,162,195)(H,163,196)(H,164,197)(H,165,198)(H,166,199)(H,167,217)(H,168,225)(H,169,215)(H,170,224)(H,171,222)(H,172,216)(H,173,223)(H,174,228)(H,175,230)(H,176,219)(H,177,208)(H,178,209)(H,179,218)(H,180,231)(H,181,220)(H,182,229)(H,183,200)(H,184,221)(H,185,226)(H,201,202)(H,203,204)(H,205,206)(H4,143,144,151)(H4,145,146,152)(H4,147,148,153)(H4,149,150,154)/t66-,67-,68-,72?,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,107-,108-,109-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>7.50E+3n/an/an/an/an/an/an/an/a



Imperial College London SW7 2AZ

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase by substrate hydrolysis based fluorescence assay


J Med Chem 52: 6197-200 (2009)


Article DOI: 10.1021/jm901233u
BindingDB Entry DOI: 10.7270/Q2FT8M5N
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50379093
PNG
(CHEMBL2012531)
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)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(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](CCCN=C(N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C1)C(O)=O
Show InChI InChI=1S/C137H217N43O31S2/c1-75(2)63-97(169-124(202)104(72-183)176-128(206)109(76(3)4)178-127(205)107-36-21-61-179(107)129(207)88(142)25-7-11-51-138)118(196)175-103(71-182)123(201)171-98(65-77-38-45-84(184)46-39-77)119(197)166-94(34-20-59-159-136(151)152)117(195)174-102(70-181)112(190)154-54-14-10-29-96(131(209)210)168-110(188)83-69-108(187)89(30-16-60-160-137(153)211)161-113(191)92(32-18-57-157-134(147)148)164-121(199)100(67-79-42-49-86(186)50-43-79)173-126(204)106-35-22-62-180(106)130(208)95(28-9-13-53-140)167-115(193)90(27-8-12-52-139)163-114(192)93(33-19-58-158-135(149)150)165-120(198)99(66-78-40-47-85(185)48-41-78)172-125(203)105(74-213-212-73-83)177-122(200)101(68-80-37-44-81-23-5-6-24-82(81)64-80)170-116(194)91(31-17-56-156-133(145)146)162-111(189)87(141)26-15-55-155-132(143)144/h5-6,23-24,37-50,64,75-76,83,87-107,109,181-186H,7-22,25-36,51-63,65-74,138-142H2,1-4H3,(H,154,190)(H,161,191)(H,162,189)(H,163,192)(H,164,199)(H,165,198)(H,166,197)(H,167,193)(H,168,188)(H,169,202)(H,170,194)(H,171,201)(H,172,203)(H,173,204)(H,174,195)(H,175,196)(H,176,206)(H,177,200)(H,178,205)(H,209,210)(H4,143,144,155)(H4,145,146,156)(H4,147,148,157)(H4,149,150,158)(H4,151,152,159)(H3,153,160,211)/t83-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,109-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 21.2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


ACS Med Chem Lett 2: 597-602 (2011)


Article DOI: 10.1021/ml200084n
BindingDB Entry DOI: 10.7270/Q2W096XP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50379094
PNG
(CHEMBL2012532)
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)C(C)C)C(=O)N[C@@H](CO)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(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](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C1)C(O)=O
Show InChI InChI=1S/C119H192N38O25S2/c1-66(2)56-85(148-107(174)90(63-159)153-111(178)95(67(3)4)155-110(177)93-34-20-54-156(93)112(179)77(124)24-7-11-45-120)103(170)152-89(62-158)98(165)135-48-14-10-28-84(114(181)182)147-96(163)73-61-94(162)78(29-16-50-137-116(127)128)141-99(166)81(31-18-52-139-118(131)132)144-105(172)87(59-69-38-43-75(161)44-39-69)151-109(176)92-33-21-55-157(92)113(180)83(27-9-13-47-122)146-101(168)79(26-8-12-46-121)143-100(167)82(32-19-53-140-119(133)134)145-104(171)86(58-68-36-41-74(160)42-37-68)150-108(175)91(65-184-183-64-73)154-106(173)88(60-70-35-40-71-22-5-6-23-72(71)57-70)149-102(169)80(30-17-51-138-117(129)130)142-97(164)76(123)25-15-49-136-115(125)126/h5-6,22-23,35-44,57,66-67,73,76-93,95,158-161H,7-21,24-34,45-56,58-65,120-124H2,1-4H3,(H,135,165)(H,141,166)(H,142,164)(H,143,167)(H,144,172)(H,145,171)(H,146,168)(H,147,163)(H,148,174)(H,149,169)(H,150,175)(H,151,176)(H,152,170)(H,153,178)(H,154,173)(H,155,177)(H,181,182)(H4,125,126,136)(H4,127,128,137)(H4,129,130,138)(H4,131,132,139)(H4,133,134,140)/t73-,76-,77-,78-,79-,80-,81-,82-,83+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,95-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 28.3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


ACS Med Chem Lett 2: 597-602 (2011)


Article DOI: 10.1021/ml200084n
BindingDB Entry DOI: 10.7270/Q2W096XP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50379095
PNG
(CHEMBL2012651)
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)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(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](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C1)C(O)=O
Show InChI InChI=1S/C128H201N39O27S2/c1-71(2)60-92(157-116(186)98(68-169)163-120(190)103(72(3)4)165-119(189)101-34-20-58-166(101)121(191)84(133)24-7-11-49-129)111(181)162-97(67-168)115(185)158-93(62-73-36-43-80(170)44-37-73)106(176)144-52-14-10-28-91(123(193)194)156-104(174)79-66-102(173)85(29-16-54-146-125(136)137)150-107(177)88(31-18-56-148-127(140)141)153-113(183)95(64-75-40-47-82(172)48-41-75)161-118(188)100-33-21-59-167(100)122(192)90(27-9-13-51-131)155-109(179)86(26-8-12-50-130)152-108(178)89(32-19-57-149-128(142)143)154-112(182)94(63-74-38-45-81(171)46-39-74)160-117(187)99(70-196-195-69-79)164-114(184)96(65-76-35-42-77-22-5-6-23-78(77)61-76)159-110(180)87(30-17-55-147-126(138)139)151-105(175)83(132)25-15-53-145-124(134)135/h5-6,22-23,35-48,61,71-72,79,83-101,103,168-172H,7-21,24-34,49-60,62-70,129-133H2,1-4H3,(H,144,176)(H,150,177)(H,151,175)(H,152,178)(H,153,183)(H,154,182)(H,155,179)(H,156,174)(H,157,186)(H,158,185)(H,159,180)(H,160,187)(H,161,188)(H,162,181)(H,163,190)(H,164,184)(H,165,189)(H,193,194)(H4,134,135,145)(H4,136,137,146)(H4,138,139,147)(H4,140,141,148)(H4,142,143,149)/t79-,83-,84-,85-,86-,87-,88-,89-,90+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,103-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 38.6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


ACS Med Chem Lett 2: 597-602 (2011)


Article DOI: 10.1021/ml200084n
BindingDB Entry DOI: 10.7270/Q2W096XP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50379096
PNG
(CHEMBL2012652)
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)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(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](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C1)C(O)=O
Show InChI InChI=1S/C134H213N43O28S2/c1-74(2)63-96(167-121(197)102(71-179)173-125(201)107(75(3)4)175-124(200)105-36-21-61-176(105)126(202)87(139)25-7-11-51-135)115(191)172-101(70-178)120(196)169-97(65-76-38-45-83(180)46-39-76)116(192)161-89(31-17-57-155-131(144)145)110(186)152-54-14-10-29-95(128(204)205)166-108(184)82-69-106(183)88(30-16-56-154-130(142)143)159-111(187)92(33-19-59-157-133(148)149)163-118(194)99(67-78-42-49-85(182)50-43-78)171-123(199)104-35-22-62-177(104)127(203)94(28-9-13-53-137)165-113(189)90(27-8-12-52-136)162-112(188)93(34-20-60-158-134(150)151)164-117(193)98(66-77-40-47-84(181)48-41-77)170-122(198)103(73-207-206-72-82)174-119(195)100(68-79-37-44-80-23-5-6-24-81(80)64-79)168-114(190)91(32-18-58-156-132(146)147)160-109(185)86(138)26-15-55-153-129(140)141/h5-6,23-24,37-50,64,74-75,82,86-105,107,178-182H,7-22,25-36,51-63,65-73,135-139H2,1-4H3,(H,152,186)(H,159,187)(H,160,185)(H,161,192)(H,162,188)(H,163,194)(H,164,193)(H,165,189)(H,166,184)(H,167,197)(H,168,190)(H,169,196)(H,170,198)(H,171,199)(H,172,191)(H,173,201)(H,174,195)(H,175,200)(H,204,205)(H4,140,141,153)(H4,142,143,154)(H4,144,145,155)(H4,146,147,156)(H4,148,149,157)(H4,150,151,158)/t82-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,107-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 16.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


ACS Med Chem Lett 2: 597-602 (2011)


Article DOI: 10.1021/ml200084n
BindingDB Entry DOI: 10.7270/Q2W096XP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50379092
PNG
(CHEMBL2012530)
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)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(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](CCCN=C(N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C1)C(O)=O
Show InChI InChI=1S/C134H212N42O29S2/c1-74(2)63-96(166-121(196)102(71-178)172-125(200)107(75(3)4)174-124(199)105-36-21-61-175(105)126(201)87(139)25-7-11-51-135)115(190)171-101(70-177)120(195)168-97(65-76-38-45-83(179)46-39-76)116(191)160-89(31-17-56-153-130(142)143)110(185)151-54-14-10-29-95(128(203)204)165-108(183)82-69-106(182)88(30-16-60-157-134(150)205)158-111(186)92(33-19-58-155-132(146)147)162-118(193)99(67-78-42-49-85(181)50-43-78)170-123(198)104-35-22-62-176(104)127(202)94(28-9-13-53-137)164-113(188)90(27-8-12-52-136)161-112(187)93(34-20-59-156-133(148)149)163-117(192)98(66-77-40-47-84(180)48-41-77)169-122(197)103(73-207-206-72-82)173-119(194)100(68-79-37-44-80-23-5-6-24-81(80)64-79)167-114(189)91(32-18-57-154-131(144)145)159-109(184)86(138)26-15-55-152-129(140)141/h5-6,23-24,37-50,64,74-75,82,86-105,107,177-181H,7-22,25-36,51-63,65-73,135-139H2,1-4H3,(H,151,185)(H,158,186)(H,159,184)(H,160,191)(H,161,187)(H,162,193)(H,163,192)(H,164,188)(H,165,183)(H,166,196)(H,167,189)(H,168,195)(H,169,197)(H,170,198)(H,171,190)(H,172,200)(H,173,194)(H,174,199)(H,203,204)(H4,140,141,152)(H4,142,143,153)(H4,144,145,154)(H4,146,147,155)(H4,148,149,156)(H3,150,157,205)/t82-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,107-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 21.7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


ACS Med Chem Lett 2: 597-602 (2011)


Article DOI: 10.1021/ml200084n
BindingDB Entry DOI: 10.7270/Q2W096XP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50379091
PNG
(CHEMBL2012528)
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)C(C)C)C(=O)N[C@@H](CO)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(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](CCCN=C(N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C1)C(O)=O
Show InChI InChI=1S/C119H191N37O26S2/c1-66(2)56-85(147-107(173)90(63-158)152-111(177)95(67(3)4)154-110(176)93-34-20-54-155(93)112(178)77(124)24-7-11-45-120)103(169)151-89(62-157)98(164)134-48-14-10-28-84(114(180)181)146-96(162)73-61-94(161)78(29-16-53-139-119(133)182)140-99(165)81(31-18-51-137-117(129)130)143-105(171)87(59-69-38-43-75(160)44-39-69)150-109(175)92-33-21-55-156(92)113(179)83(27-9-13-47-122)145-101(167)79(26-8-12-46-121)142-100(166)82(32-19-52-138-118(131)132)144-104(170)86(58-68-36-41-74(159)42-37-68)149-108(174)91(65-184-183-64-73)153-106(172)88(60-70-35-40-71-22-5-6-23-72(71)57-70)148-102(168)80(30-17-50-136-116(127)128)141-97(163)76(123)25-15-49-135-115(125)126/h5-6,22-23,35-44,57,66-67,73,76-93,95,157-160H,7-21,24-34,45-56,58-65,120-124H2,1-4H3,(H,134,164)(H,140,165)(H,141,163)(H,142,166)(H,143,171)(H,144,170)(H,145,167)(H,146,162)(H,147,173)(H,148,168)(H,149,174)(H,150,175)(H,151,169)(H,152,177)(H,153,172)(H,154,176)(H,180,181)(H4,125,126,135)(H4,127,128,136)(H4,129,130,137)(H4,131,132,138)(H3,133,139,182)/t73-,76-,77-,78-,79-,80-,81-,82-,83+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,95-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 62.0n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


ACS Med Chem Lett 2: 597-602 (2011)


Article DOI: 10.1021/ml200084n
BindingDB Entry DOI: 10.7270/Q2W096XP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50379097
PNG
(CHEMBL2012524)
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)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(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](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C1)C(O)=O
Show InChI InChI=1S/C137H218N44O30S2/c1-75(2)63-97(170-124(203)104(72-184)177-128(207)109(76(3)4)179-127(206)107-36-21-61-180(107)129(208)88(142)25-7-11-51-138)118(197)176-103(71-183)123(202)172-98(65-77-38-45-84(185)46-39-77)119(198)167-94(34-20-60-161-137(153)154)117(196)175-102(70-182)112(191)155-54-14-10-29-96(131(210)211)169-110(189)83-69-108(188)89(30-16-56-157-133(145)146)162-113(192)92(32-18-58-159-135(149)150)165-121(200)100(67-79-42-49-86(187)50-43-79)174-126(205)106-35-22-62-181(106)130(209)95(28-9-13-53-140)168-115(194)90(27-8-12-52-139)164-114(193)93(33-19-59-160-136(151)152)166-120(199)99(66-78-40-47-85(186)48-41-78)173-125(204)105(74-213-212-73-83)178-122(201)101(68-80-37-44-81-23-5-6-24-82(81)64-80)171-116(195)91(31-17-57-158-134(147)148)163-111(190)87(141)26-15-55-156-132(143)144/h5-6,23-24,37-50,64,75-76,83,87-107,109,182-187H,7-22,25-36,51-63,65-74,138-142H2,1-4H3,(H,155,191)(H,162,192)(H,163,190)(H,164,193)(H,165,200)(H,166,199)(H,167,198)(H,168,194)(H,169,189)(H,170,203)(H,171,195)(H,172,202)(H,173,204)(H,174,205)(H,175,196)(H,176,197)(H,177,207)(H,178,201)(H,179,206)(H,210,211)(H4,143,144,156)(H4,145,146,157)(H4,147,148,158)(H4,149,150,159)(H4,151,152,160)(H4,153,154,161)/t83-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,109-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.67n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


ACS Med Chem Lett 2: 597-602 (2011)


Article DOI: 10.1021/ml200084n
BindingDB Entry DOI: 10.7270/Q2W096XP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50379088
PNG
(CHEMBL2012525)
Show SMILES NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N
Show InChI InChI=1S/C91H142N32O18S2/c92-35-5-3-17-61-77(131)117-65(18-4-6-36-93)84(138)123-43-13-24-71(123)83(137)121-68(46-52-28-33-58(125)34-29-52)80(134)115-63(21-10-39-108-88(99)100)75(129)112-60(19-8-42-111-91(105)141)72(126)48-56(73(127)118-66(85(139)140)23-12-41-110-90(103)104)49-142-143-50-70(82(136)120-67(45-51-26-31-57(124)32-27-51)79(133)116-64(76(130)114-61)22-11-40-109-89(101)102)122-81(135)69(47-53-25-30-54-14-1-2-15-55(54)44-53)119-78(132)62(20-9-38-107-87(97)98)113-74(128)59(94)16-7-37-106-86(95)96/h1-2,14-15,25-34,44,56,59-71,124-125H,3-13,16-24,35-43,45-50,92-94H2,(H,112,129)(H,113,128)(H,114,130)(H,115,134)(H,116,133)(H,117,131)(H,118,127)(H,119,132)(H,120,136)(H,121,137)(H,122,135)(H,139,140)(H4,95,96,106)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H3,105,111,141)/t56-,59-,60-,61-,62-,63-,64-,65+,66-,67-,68-,69-,70-,71-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.56n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


ACS Med Chem Lett 2: 597-602 (2011)


Article DOI: 10.1021/ml200084n
BindingDB Entry DOI: 10.7270/Q2W096XP
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50403815
PNG
(CHEMBL2370133)
Show SMILES C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N
Show InChI InChI=1S/C87H135N31O17S2/c1-48-69(121)116-66(78(130)112-62(82(134)135)22-12-40-105-87(99)100)46-136-137-47-67(117-77(129)65(45-51-24-29-52-14-2-3-15-53(52)42-51)113-74(126)59(20-10-38-103-85(95)96)107-70(122)56(90)16-8-36-101-83(91)92)79(131)114-63(43-49-25-30-54(119)31-26-49)75(127)110-60(21-11-39-104-86(97)98)72(124)108-57(17-4-6-34-88)73(125)111-61(18-5-7-35-89)81(133)118-41-13-23-68(118)80(132)115-64(44-50-27-32-55(120)33-28-50)76(128)109-58(71(123)106-48)19-9-37-102-84(93)94/h2-3,14-15,24-33,42,48,56-68,119-120H,4-13,16-23,34-41,43-47,88-90H2,1H3,(H,106,123)(H,107,122)(H,108,124)(H,109,128)(H,110,127)(H,111,125)(H,112,130)(H,113,126)(H,114,131)(H,115,132)(H,116,121)(H,117,129)(H,134,135)(H4,91,92,101)(H4,93,94,102)(H4,95,96,103)(H4,97,98,104)(H4,99,100,105)/t48-,56-,57-,58-,59-,60-,61+,62-,63-,64-,65-,66-,67-,68-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 16n/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of HIV-induced cytopathogenicity in MT-4 cell


Bioorg Med Chem Lett 10: 2633-7 (2000)


Article DOI: 10.1016/s0960-894x(00)00535-7
BindingDB Entry DOI: 10.7270/Q2988866
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50379089
PNG
(CHEMBL2012526)
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)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](CC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N
Show InChI InChI=1S/C128H201N39O27S2/c1-71(2)60-92(157-116(186)98(68-169)163-120(190)103(72(3)4)165-119(189)101-34-20-58-166(101)121(191)84(133)24-7-11-49-129)111(181)162-97(67-168)115(185)158-93(62-73-36-43-80(170)44-37-73)106(176)144-52-14-10-26-85-102(173)66-79(104(174)156-91(123(193)194)32-19-57-149-128(142)143)69-195-196-70-99(164-114(184)96(65-76-35-42-77-22-5-6-23-78(77)61-76)159-110(180)87(29-16-54-146-125(136)137)151-105(175)83(132)25-15-53-145-124(134)135)117(187)160-94(63-74-38-45-81(171)46-39-74)112(182)154-89(31-18-56-148-127(140)141)108(178)152-86(27-8-12-50-130)109(179)155-90(28-9-13-51-131)122(192)167-59-21-33-100(167)118(188)161-95(64-75-40-47-82(172)48-41-75)113(183)153-88(107(177)150-85)30-17-55-147-126(138)139/h5-6,22-23,35-48,61,71-72,79,83-101,103,168-172H,7-21,24-34,49-60,62-70,129-133H2,1-4H3,(H,144,176)(H,150,177)(H,151,175)(H,152,178)(H,153,183)(H,154,182)(H,155,179)(H,156,174)(H,157,186)(H,158,185)(H,159,180)(H,160,187)(H,161,188)(H,162,181)(H,163,190)(H,164,184)(H,165,189)(H,193,194)(H4,134,135,145)(H4,136,137,146)(H4,138,139,147)(H4,140,141,148)(H4,142,143,149)/t79-,83-,84-,85-,86-,87-,88-,89-,90+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,103-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.22n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from human CXCR4 receptor expressed in HEK293 cells after 1 hr by gamma counting


ACS Med Chem Lett 2: 597-602 (2011)


Article DOI: 10.1021/ml200084n
BindingDB Entry DOI: 10.7270/Q2W096XP
More data for this
Ligand-Target Pair