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Compile Data Set for Download or QSAR

Found 7 hits from Cancer Research UK Clinical Centre   
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
Integrin alpha-V/beta-5


(Homo sapiens)
BDBM50260254
PNG
(CHEMBL446897 | NAVPNLRGDLQVLAQKVART)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
Show InChI InChI=1S/C93H163N31O28/c1-41(2)34-57(82(142)108-47(13)73(133)112-55(26-28-63(96)126)78(138)114-53(22-17-18-30-94)79(139)120-69(44(7)8)88(148)109-48(14)74(134)111-54(24-20-32-105-93(102)103)80(140)123-72(50(16)125)91(151)152)119-89(149)70(45(9)10)121-81(141)56(27-29-64(97)127)115-84(144)59(36-43(5)6)117-86(146)61(39-68(131)132)110-67(130)40-106-77(137)52(23-19-31-104-92(100)101)113-83(143)58(35-42(3)4)116-85(145)60(38-66(99)129)118-87(147)62-25-21-33-124(62)90(150)71(46(11)12)122-75(135)49(15)107-76(136)51(95)37-65(98)128/h41-62,69-72,125H,17-40,94-95H2,1-16H3,(H2,96,126)(H2,97,127)(H2,98,128)(H2,99,129)(H,106,137)(H,107,136)(H,108,142)(H,109,148)(H,110,130)(H,111,134)(H,112,133)(H,113,143)(H,114,138)(H,115,144)(H,116,145)(H,117,146)(H,118,147)(H,119,149)(H,120,139)(H,121,141)(H,122,135)(H,123,140)(H,131,132)(H,151,152)(H4,100,101,104)(H4,102,103,105)/t47-,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,69-,70-,71-,72-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



Cancer Research UK Clinical Centre

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta6 receptor (unknown origin)-dependent adhesion of mouse 3T3beta6.19 cells to TGFbeta latency associated peptides rel...


J Biol Chem 282: 9657-65 (2007)


Article DOI: 10.1074/jbc.M610461200
BindingDB Entry DOI: 10.7270/Q2PV6K4J
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens)
BDBM50260254
PNG
(CHEMBL446897 | NAVPNLRGDLQVLAQKVART)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
Show InChI InChI=1S/C93H163N31O28/c1-41(2)34-57(82(142)108-47(13)73(133)112-55(26-28-63(96)126)78(138)114-53(22-17-18-30-94)79(139)120-69(44(7)8)88(148)109-48(14)74(134)111-54(24-20-32-105-93(102)103)80(140)123-72(50(16)125)91(151)152)119-89(149)70(45(9)10)121-81(141)56(27-29-64(97)127)115-84(144)59(36-43(5)6)117-86(146)61(39-68(131)132)110-67(130)40-106-77(137)52(23-19-31-104-92(100)101)113-83(143)58(35-42(3)4)116-85(145)60(38-66(99)129)118-87(147)62-25-21-33-124(62)90(150)71(46(11)12)122-75(135)49(15)107-76(136)51(95)37-65(98)128/h41-62,69-72,125H,17-40,94-95H2,1-16H3,(H2,96,126)(H2,97,127)(H2,98,128)(H2,99,129)(H,106,137)(H,107,136)(H,108,142)(H,109,148)(H,110,130)(H,111,134)(H,112,133)(H,113,143)(H,114,138)(H,115,144)(H,116,145)(H,117,146)(H,118,147)(H,119,149)(H,120,139)(H,121,141)(H,122,135)(H,123,140)(H,131,132)(H,151,152)(H4,100,101,104)(H4,102,103,105)/t47-,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,69-,70-,71-,72-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.54E+3n/an/an/an/an/an/a



Cancer Research UK Clinical Centre

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta6 receptor-dependent adhesion of human VB6 cells to TGFbeta latency associated peptides relative to control


J Biol Chem 282: 9657-65 (2007)


Article DOI: 10.1074/jbc.M610461200
BindingDB Entry DOI: 10.7270/Q2PV6K4J
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens)
BDBM50260255
PNG
(CHEMBL526119 | GFTTGRRGDLATIHGMNRPF)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C95H150N32O27S/c1-10-48(4)73(88(149)121-62(38-55-42-104-46-111-55)79(140)109-43-69(133)114-58(29-34-155-9)81(142)120-63(39-67(97)131)83(144)118-59(27-19-32-107-95(102)103)91(152)127-33-20-28-66(127)86(147)122-65(92(153)154)37-54-23-15-12-16-24-54)123-89(150)75(51(7)129)124-77(138)49(5)112-82(143)60(35-47(2)3)119-84(145)64(40-72(136)137)116-71(135)44-108-78(139)56(25-17-30-105-93(98)99)117-80(141)57(26-18-31-106-94(100)101)113-70(134)45-110-87(148)74(50(6)128)126-90(151)76(52(8)130)125-85(146)61(115-68(132)41-96)36-53-21-13-11-14-22-53/h11-16,21-24,42,46-52,56-66,73-76,128-130H,10,17-20,25-41,43-45,96H2,1-9H3,(H2,97,131)(H,104,111)(H,108,139)(H,109,140)(H,110,148)(H,112,143)(H,113,134)(H,114,133)(H,115,132)(H,116,135)(H,117,141)(H,118,144)(H,119,145)(H,120,142)(H,121,149)(H,122,147)(H,123,150)(H,124,138)(H,125,146)(H,126,151)(H,136,137)(H,153,154)(H4,98,99,105)(H4,100,101,106)(H4,102,103,107)/t48-,49-,50+,51+,52+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,73-,74-,75-,76-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.38E+4n/an/an/an/an/an/a



Cancer Research UK Clinical Centre

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta6 receptor (unknown origin)-dependent adhesion of mouse 3T3beta6.19 cells to TGFbeta latency associated peptides rel...


J Biol Chem 282: 9657-65 (2007)


Article DOI: 10.1074/jbc.M610461200
BindingDB Entry DOI: 10.7270/Q2PV6K4J
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens)
BDBM50260255
PNG
(CHEMBL526119 | GFTTGRRGDLATIHGMNRPF)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C95H150N32O27S/c1-10-48(4)73(88(149)121-62(38-55-42-104-46-111-55)79(140)109-43-69(133)114-58(29-34-155-9)81(142)120-63(39-67(97)131)83(144)118-59(27-19-32-107-95(102)103)91(152)127-33-20-28-66(127)86(147)122-65(92(153)154)37-54-23-15-12-16-24-54)123-89(150)75(51(7)129)124-77(138)49(5)112-82(143)60(35-47(2)3)119-84(145)64(40-72(136)137)116-71(135)44-108-78(139)56(25-17-30-105-93(98)99)117-80(141)57(26-18-31-106-94(100)101)113-70(134)45-110-87(148)74(50(6)128)126-90(151)76(52(8)130)125-85(146)61(115-68(132)41-96)36-53-21-13-11-14-22-53/h11-16,21-24,42,46-52,56-66,73-76,128-130H,10,17-20,25-41,43-45,96H2,1-9H3,(H2,97,131)(H,104,111)(H,108,139)(H,109,140)(H,110,148)(H,112,143)(H,113,134)(H,114,133)(H,115,132)(H,116,135)(H,117,141)(H,118,144)(H,119,145)(H,120,142)(H,121,149)(H,122,147)(H,123,150)(H,124,138)(H,125,146)(H,126,151)(H,136,137)(H,153,154)(H4,98,99,105)(H4,100,101,106)(H4,102,103,107)/t48-,49-,50+,51+,52+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,73-,74-,75-,76-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.87E+4n/an/an/an/an/an/a



Cancer Research UK Clinical Centre

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta6 receptor-dependent adhesion of human VB6 cells to TGFbeta latency associated peptides relative to control


J Biol Chem 282: 9657-65 (2007)


Article DOI: 10.1074/jbc.M610461200
BindingDB Entry DOI: 10.7270/Q2PV6K4J
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens)
BDBM50260253
PNG
(CHEMBL507780 | YTASARGDLAHLTTTHARHL)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(O)=O
Show InChI InChI=1S/C94H150N32O29/c1-41(2)25-60(117-85(147)65(32-69(134)135)113-68(133)36-105-79(141)58(17-15-23-103-93(96)97)114-74(136)45(8)111-87(149)67(37-127)122-77(139)47(10)112-88(150)70(48(11)128)123-78(140)57(95)28-52-19-21-56(132)22-20-52)81(143)109-46(9)76(138)116-63(30-54-34-101-39-107-54)83(145)118-61(26-42(3)4)86(148)124-72(50(13)130)90(152)126-73(51(14)131)91(153)125-71(49(12)129)89(151)120-62(29-53-33-100-38-106-53)82(144)110-44(7)75(137)115-59(18-16-24-104-94(98)99)80(142)119-64(31-55-35-102-40-108-55)84(146)121-66(92(154)155)27-43(5)6/h19-22,33-35,38-51,57-67,70-73,127-132H,15-18,23-32,36-37,95H2,1-14H3,(H,100,106)(H,101,107)(H,102,108)(H,105,141)(H,109,143)(H,110,144)(H,111,149)(H,112,150)(H,113,133)(H,114,136)(H,115,137)(H,116,138)(H,117,147)(H,118,145)(H,119,142)(H,120,151)(H,121,146)(H,122,139)(H,123,140)(H,124,148)(H,125,153)(H,126,152)(H,134,135)(H,154,155)(H4,96,97,103)(H4,98,99,104)/t44-,45-,46-,47-,48+,49+,50+,51+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,70-,71-,72-,73-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.82E+4n/an/an/an/an/an/a



Cancer Research UK Clinical Centre

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta6 receptor-dependent adhesion of human VB6 cells to TGFbeta latency associated peptides relative to control


J Biol Chem 282: 9657-65 (2007)


Article DOI: 10.1074/jbc.M610461200
BindingDB Entry DOI: 10.7270/Q2PV6K4J
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens)
BDBM50260256
PNG
((2S,3R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-6-amino-2-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
Show InChI InChI=1S/C93H163N31O28/c1-41(2)34-57(82(142)108-47(13)73(133)112-55(26-28-63(96)126)78(138)114-53(22-17-18-30-94)79(139)120-69(44(7)8)88(148)109-48(14)74(134)111-54(24-20-32-105-93(102)103)80(140)123-72(50(16)125)91(151)152)119-89(149)70(45(9)10)121-81(141)56(27-29-64(97)127)115-84(144)59(36-43(5)6)117-86(146)61(39-68(131)132)110-67(130)40-106-77(137)52(23-19-31-104-92(100)101)113-83(143)58(35-42(3)4)116-85(145)60(38-66(99)129)118-87(147)62-25-21-33-124(62)90(150)71(46(11)12)122-75(135)49(15)107-76(136)51(95)37-65(98)128/h41-62,69-72,125H,17-40,94-95H2,1-16H3,(H2,96,126)(H2,97,127)(H2,98,128)(H2,99,129)(H,106,137)(H,107,136)(H,108,142)(H,109,148)(H,110,130)(H,111,134)(H,112,133)(H,113,143)(H,114,138)(H,115,144)(H,116,145)(H,117,146)(H,118,147)(H,119,149)(H,120,139)(H,121,141)(H,122,135)(H,123,140)(H,131,132)(H,151,152)(H4,100,101,104)(H4,102,103,105)/t47-,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,69+,70+,71-,72-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.85E+4n/an/an/an/an/an/a



Cancer Research UK Clinical Centre

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta6 receptor (unknown origin)-dependent adhesion of mouse 3T3beta6.19 cells to TGFbeta latency associated peptides rel...


J Biol Chem 282: 9657-65 (2007)


Article DOI: 10.1074/jbc.M610461200
BindingDB Entry DOI: 10.7270/Q2PV6K4J
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens)
BDBM50260253
PNG
(CHEMBL507780 | YTASARGDLAHLTTTHARHL)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(O)=O
Show InChI InChI=1S/C94H150N32O29/c1-41(2)25-60(117-85(147)65(32-69(134)135)113-68(133)36-105-79(141)58(17-15-23-103-93(96)97)114-74(136)45(8)111-87(149)67(37-127)122-77(139)47(10)112-88(150)70(48(11)128)123-78(140)57(95)28-52-19-21-56(132)22-20-52)81(143)109-46(9)76(138)116-63(30-54-34-101-39-107-54)83(145)118-61(26-42(3)4)86(148)124-72(50(13)130)90(152)126-73(51(14)131)91(153)125-71(49(12)129)89(151)120-62(29-53-33-100-38-106-53)82(144)110-44(7)75(137)115-59(18-16-24-104-94(98)99)80(142)119-64(31-55-35-102-40-108-55)84(146)121-66(92(154)155)27-43(5)6/h19-22,33-35,38-51,57-67,70-73,127-132H,15-18,23-32,36-37,95H2,1-14H3,(H,100,106)(H,101,107)(H,102,108)(H,105,141)(H,109,143)(H,110,144)(H,111,149)(H,112,150)(H,113,133)(H,114,136)(H,115,137)(H,116,138)(H,117,147)(H,118,145)(H,119,142)(H,120,151)(H,121,146)(H,122,139)(H,123,140)(H,124,148)(H,125,153)(H,126,152)(H,134,135)(H,154,155)(H4,96,97,103)(H4,98,99,104)/t44-,45-,46-,47-,48+,49+,50+,51+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,70-,71-,72-,73-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 8.65E+4n/an/an/an/an/an/a



Cancer Research UK Clinical Centre

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta6 receptor (unknown origin)-dependent adhesion of mouse 3T3beta6.19 cells to TGFbeta latency associated peptides rel...


J Biol Chem 282: 9657-65 (2007)


Article DOI: 10.1074/jbc.M610461200
BindingDB Entry DOI: 10.7270/Q2PV6K4J
More data for this
Ligand-Target Pair