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PubMed code 16570923

Compile data set for download or QSAR
Found 8 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
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50184908
PNG
(CHEMBL402661 | cypate-[(RGD)4-NH2]1)
Show SMILES CC1(C)\C(=C/C=C/C=CC=CC2=[N+](CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(N)=O)C(O)=O)c3ccc4ccccc4c3C2(C)C)N(CC(O)=O)c2ccc3ccccc3c12
Show InChI InChI=1S/C88H119N27O23/c1-87(2)61(26-8-6-5-7-9-27-62-88(3,4)74-50-21-13-11-19-48(50)29-31-60(74)115(62)46-72(128)129)114(59-30-28-47-18-10-12-20-49(47)73(59)87)37-32-63(116)106-51(22-14-33-98-83(90)91)76(131)103-43-66(119)109-56(40-70(124)125)80(135)112-53(24-16-35-100-85(94)95)78(133)104-44-67(120)110-57(41-71(126)127)81(136)113-54(25-17-36-101-86(96)97)79(134)105-45-68(121)111-58(82(137)138)38-64(117)107-52(23-15-34-99-84(92)93)77(132)102-42-65(118)108-55(75(89)130)39-69(122)123/h5-13,18-21,26-31,51-58H,14-17,22-25,32-46H2,1-4H3,(H34-,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138)/p+1/t51-,52-,53-,54-,55+,56+,57+,58+/m0/s1
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PubMed
n/an/a 25.9n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor


J Med Chem 49: 2268-75 (2006)


Article DOI: 10.1021/jm050947h
BindingDB Entry DOI: 10.7270/Q24T6KK2
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50184904
PNG
(CHEMBL206344 | cyclo(RGDfV) (control))
Show SMILES CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)23(39)33-18(12-20(36)37)22(38)30-13-19(35)31-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17+,18+,21+/m1/s1
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PubMed
n/an/a 28.7n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor


J Med Chem 49: 2268-75 (2006)


Article DOI: 10.1021/jm050947h
BindingDB Entry DOI: 10.7270/Q24T6KK2
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50184902
PNG
(CHEMBL407126 | cyclo[RGDfK(cypate)])
Show SMILES CC1(C)\C2=C/C=C/C=CC=CC3=[N+](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@H](CCCCN)C(=O)C(=O)CCN2c2ccc4ccccc4c12)c1ccc2ccccc2c1C3(C)C
Show InChI InChI=1S/C67H77N11O9/c1-66(2)54-28-11-6-5-7-12-29-55-67(3,4)60-46-25-16-14-23-44(46)31-33-52(60)78(55)41-57(81)73-48(27-19-36-71-65(69)70)62(85)72-40-56(80)74-50(39-58(82)83)64(87)76-49(38-42-20-9-8-10-21-42)63(86)75-47(26-17-18-35-68)61(84)53(79)34-37-77(54)51-32-30-43-22-13-15-24-45(43)59(51)66/h5-16,20-25,28-33,47-50H,17-19,26-27,34-41,68H2,1-4H3,(H9-,69,70,71,72,73,74,75,76,80,81,82,83,85,86,87)/p+1/t47-,48+,49+,50-/m1/s1
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PubMed
n/an/a 63.9n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor


J Med Chem 49: 2268-75 (2006)


Article DOI: 10.1021/jm050947h
BindingDB Entry DOI: 10.7270/Q24T6KK2
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50184906
PNG
(CHEMBL429568 | cypate-[(RGD)4-NH2]2)
Show SMILES CC1(C)\C(=C/C=C/C=CC=CC2=[N+](CC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(N)=O)C(O)=O)c3ccc4ccccc4c3C2(C)C)N(CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(N)=O)C(O)=O)c2ccc3ccccc3c12
Show InChI InChI=1S/C136H200N52O42/c1-135(2)89(187(87-38-36-67-22-10-12-24-69(67)109(87)135)49-40-91(189)171-71(26-14-41-155-127(139)140)113(215)165-60-96(194)177-81(54-105(205)206)121(223)183-75(30-18-45-159-131(147)148)117(219)167-62-98(196)179-83(56-107(209)210)123(225)185-77(32-20-47-161-133(151)152)119(221)169-64-100(198)181-85(125(227)228)50-92(190)172-72(27-15-42-156-128(141)142)114(216)163-58-94(192)175-79(111(137)213)52-103(201)202)34-8-6-5-7-9-35-90-136(3,4)110-70-25-13-11-23-68(70)37-39-88(110)188(90)66-102(200)174-74(29-17-44-158-130(145)146)116(218)166-61-97(195)178-82(55-106(207)208)122(224)184-76(31-19-46-160-132(149)150)118(220)168-63-99(197)180-84(57-108(211)212)124(226)186-78(33-21-48-162-134(153)154)120(222)170-65-101(199)182-86(126(229)230)51-93(191)173-73(28-16-43-157-129(143)144)115(217)164-59-95(193)176-80(112(138)214)53-104(203)204/h5-13,22-25,34-39,71-86H,14-21,26-33,40-66H2,1-4H3,(H67-,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230)/p+1/t71-,72-,73-,74-,75-,76-,77-,78-,79+,80+,81+,82+,83+,84+,85+,86+/m0/s1
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Article
PubMed
n/an/a 79.6n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor


J Med Chem 49: 2268-75 (2006)


Article DOI: 10.1021/jm050947h
BindingDB Entry DOI: 10.7270/Q24T6KK2
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50184903
PNG
(CHEMBL415188 | cypate-[(RGD)2-NH2]2)
Show SMILES CC1(C)\C(=C/C=C/C=CC=CC2=[N+](CC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(N)=O)c3ccc4ccccc4c3C2(C)C)N(CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(N)=O)c2ccc3ccccc3c12
Show InChI InChI=1S/C88H120N28O22/c1-87(2)61(115(59-30-28-47-18-10-12-20-49(47)73(59)87)37-32-63(117)107-51(22-14-33-99-83(91)92)77(133)103-44-66(120)111-57(40-71(127)128)81(137)113-53(24-16-35-101-85(95)96)79(135)105-42-64(118)109-55(75(89)131)38-69(123)124)26-8-6-5-7-9-27-62-88(3,4)74-50-21-13-11-19-48(50)29-31-60(74)116(62)46-68(122)108-52(23-15-34-100-84(93)94)78(134)104-45-67(121)112-58(41-72(129)130)82(138)114-54(25-17-36-102-86(97)98)80(136)106-43-65(119)110-56(76(90)132)39-70(125)126/h5-13,18-21,26-31,51-58H,14-17,22-25,32-46H2,1-4H3,(H35-,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138)/p+1/t51-,52-,53-,54-,55+,56+,57+,58+/m0/s1
PDB

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PubMed
n/an/a 104n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor


J Med Chem 49: 2268-75 (2006)


Article DOI: 10.1021/jm050947h
BindingDB Entry DOI: 10.7270/Q24T6KK2
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50184905
PNG
(CHEMBL413898 | cypate-[(RGD)3-NH2]2)
Show SMILES CC1(C)\C(=C/C=C/C=CC=CC2=[N+](CC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(N)=O)C(O)=O)c3ccc4ccccc4c3C2(C)C)N(CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(N)=O)C(O)=O)c2ccc3ccccc3c12
Show InChI InChI=1S/C112H160N40O32/c1-111(2)75(151(73-34-32-57-20-10-12-22-59(57)91(73)111)43-36-79(155)139-61(24-14-37-127-105(115)116)93(171)133-50-80(156)141-67(46-87(163)164)99(177)147-63(26-16-39-129-107(119)120)95(173)135-52-82(158)143-69(48-89(167)168)101(179)149-65(28-18-41-131-109(123)124)97(175)137-54-84(160)145-71(103(181)182)44-77(113)153)30-8-6-5-7-9-31-76-112(3,4)92-60-23-13-11-21-58(60)33-35-74(92)152(76)56-86(162)140-62(25-15-38-128-106(117)118)94(172)134-51-81(157)142-68(47-88(165)166)100(178)148-64(27-17-40-130-108(121)122)96(174)136-53-83(159)144-70(49-90(169)170)102(180)150-66(29-19-42-132-110(125)126)98(176)138-55-85(161)146-72(104(183)184)45-78(114)154/h5-13,20-23,30-35,61-72H,14-19,24-29,36-56H2,1-4H3,(H51-,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184)/p+1/t61-,62-,63-,64-,65-,66-,67+,68+,69+,70+,71+,72+/m0/s1
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PubMed
n/an/a 132n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor


J Med Chem 49: 2268-75 (2006)


Article DOI: 10.1021/jm050947h
BindingDB Entry DOI: 10.7270/Q24T6KK2
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50184907
PNG
(CHEMBL412767 | cypate-[(RGD)3-NH2]1)
Show SMILES CC1(C)\C(=C/C=C/C=CC=CC2=[N+](CC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(N)=O)C(O)=O)c3ccc4ccccc4c3C2(C)C)N(CCC(O)=O)c2ccc3ccccc3c12
Show InChI InChI=1S/C76H99N21O18/c1-75(2)54(96(34-30-61(103)104)52-28-26-42-17-10-12-19-44(42)64(52)75)24-8-6-5-7-9-25-55-76(3,4)65-45-20-13-11-18-43(45)27-29-53(65)97(55)41-60(102)90-46(21-14-31-84-72(78)79)66(109)87-38-57(99)91-49(36-62(105)106)69(112)94-47(22-15-32-85-73(80)81)67(110)88-39-58(100)92-50(37-63(107)108)70(113)95-48(23-16-33-86-74(82)83)68(111)89-40-59(101)93-51(71(114)115)35-56(77)98/h5-13,17-20,24-29,46-51H,14-16,21-23,30-41H2,1-4H3,(H26-,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115)/p+1/t46-,47-,48-,49+,50+,51+/m0/s1
PDB

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PubMed
n/an/a 481n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor


J Med Chem 49: 2268-75 (2006)


Article DOI: 10.1021/jm050947h
BindingDB Entry DOI: 10.7270/Q24T6KK2
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens-Homo sapiens (Human))
BDBM50184909
PNG
(CHEMBL438186 | cypate-[(RGD)2-NH2]1)
Show SMILES CC1(C)\C(=C/C=C/C=CC=CC2=[N+](CC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(N)=O)c3ccc4ccccc4c3C2(C)C)N(CCC(O)=O)c2ccc3ccccc3c12
Show InChI InChI=1S/C64H79N15O13/c1-63(2)47(78(31-28-52(83)84)45-26-24-37-16-10-12-18-39(37)55(45)63)22-8-6-5-7-9-23-48-64(3,4)56-40-19-13-11-17-38(40)25-27-46(56)79(48)36-51(82)74-41(20-14-29-70-61(66)67)58(90)72-35-50(81)76-44(33-54(87)88)60(92)77-42(21-15-30-71-62(68)69)59(91)73-34-49(80)75-43(57(65)89)32-53(85)86/h5-13,16-19,22-27,41-44H,14-15,20-21,28-36H2,1-4H3,(H18-,65,66,67,68,69,70,71,72,73,74,75,76,77,80,81,82,83,84,85,86,87,88,89,90,91,92)/p+1/t41-,42-,43+,44+/m0/s1
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UniChem

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Article
PubMed
n/an/a 730n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor


J Med Chem 49: 2268-75 (2006)


Article DOI: 10.1021/jm050947h
BindingDB Entry DOI: 10.7270/Q24T6KK2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%