BindingDB logo
myBDB logout

PubMed code 21349709

Compile data set for download or QSAR
Found 6 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
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50237601
PNG
(CHEMBL411941 | CycloRGDfV | [(2S,5R,8S,11S)-5-Benz...)
Show SMILES CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=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)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(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-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 325n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha5beta3 expressed in human A549 cells by binding assay


Bioorg Med Chem Lett 21: 2116-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.133
BindingDB Entry DOI: 10.7270/Q23779ZW
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50340881
PNG
(CHEMBL1761774 | cyclo[Arg-Gly-Asp-D-Phe-Lys(epselo...)
Show SMILES CC1(C)\C(=C/C=C/C=CC=CC2=[N+](CCC(=O)NCCCC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC3=O)c3ccc4ccccc4c3C2(C)C)N(CCC(O)=O)c2ccc3ccccc3c12
Show InChI InChI=1S/C68H79N11O10/c1-67(2)54(28-11-6-5-7-12-29-55-68(3,4)61-47-25-16-14-23-45(47)31-33-53(61)79(55)39-35-58(82)83)78(52-32-30-44-22-13-15-24-46(44)60(52)67)38-34-56(80)71-36-18-17-26-49-63(87)75-48(27-19-37-72-66(69)70)62(86)73-42-57(81)74-51(41-59(84)85)65(89)77-50(64(88)76-49)40-43-20-9-8-10-21-43/h5-16,20-25,28-33,48-51H,17-19,26-27,34-42H2,1-4H3,(H11-,69,70,71,72,73,74,75,76,77,80,81,82,83,84,85,86,87,88,89)/p+1/t48-,49-,50+,51-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 720n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha5beta3 expressed in human A549 cells by binding assay


Bioorg Med Chem Lett 21: 2116-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.133
BindingDB Entry DOI: 10.7270/Q23779ZW
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50340877
PNG
(CHEMBL1761773 | Cypate-cyclo(Cys-Arg-Gly-Asp-Cys)-...)
Show SMILES CC1(C)\C(=C/C=C/C=CC=CC2=[N+](CCC(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC3=O)C(N)=O)c3ccc4ccccc4c3C2(C)C)N(CCC(O)=O)c2ccc3ccccc3c12
Show InChI InChI=1S/C59H69N11O10S2/c1-58(2)45(20-8-6-5-7-9-21-46-59(3,4)52-38-18-13-11-16-36(38)23-25-44(52)70(46)30-27-49(73)74)69(43-24-22-35-15-10-12-17-37(35)51(43)58)29-26-47(71)66-42-34-82-81-33-41(53(60)77)68-55(79)40(31-50(75)76)65-48(72)32-64-54(78)39(67-56(42)80)19-14-28-63-57(61)62/h5-13,15-18,20-25,39-42H,14,19,26-34H2,1-4H3,(H12-,60,61,62,63,64,65,66,67,68,71,72,73,74,75,76,77,78,79,80)/p+1/t39-,40-,41-,42-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.60E+3n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha5beta3 expressed in human A549 cells by binding assay


Bioorg Med Chem Lett 21: 2116-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.133
BindingDB Entry DOI: 10.7270/Q23779ZW
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50340880
PNG
(2-(7-(3-(3-((3S,6R,11R,14S,19aS)-6-carbamoyl-3-(ca...)
Show SMILES CC1(C)\C(=C/C=C/C=CC=CC2=[N+](CCC(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)NC3=O)C(N)=O)c3ccc4ccccc4c3C2(C)C)N(CCC(O)=O)c2ccc3ccccc3c12
Show InChI InChI=1S/C62H73N11O10S2/c1-61(2)48(22-8-6-5-7-9-23-49-62(3,4)54-40-19-13-11-17-38(40)25-27-46(54)72(49)33-29-51(75)76)71(45-26-24-37-16-10-12-18-39(37)53(45)61)32-28-50(74)67-44-36-85-84-35-43(55(63)79)70-56(80)42(34-52(77)78)69-58(82)47-21-15-31-73(47)59(83)41(68-57(44)81)20-14-30-66-60(64)65/h5-13,16-19,22-27,41-44,47H,14-15,20-21,28-36H2,1-4H3,(H11-,63,64,65,66,67,68,69,70,74,75,76,77,78,79,80,81,82)/p+1/t41-,42-,43-,44-,47-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha5beta3 expressed in human A549 cells by binding assay


Bioorg Med Chem Lett 21: 2116-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.133
BindingDB Entry DOI: 10.7270/Q23779ZW
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50340879
PNG
(2-(7-(3-(3-((4R,7S,10S,13S,16R)-4-carbamoyl-7-(car...)
Show SMILES CC(C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC1=O)C(N)=O)NC(=O)CC[N+]1=C(C=CC=C\C=C\C=C2\N(CCC(O)=O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
Show InChI InChI=1S/C62H75N11O10S2/c1-36(2)54-59(83)69-42(33-51(77)78)57(81)70-43(55(63)79)34-84-85-35-44(58(82)68-41(56(80)71-54)21-16-30-66-60(64)65)67-49(74)28-31-72-45-26-24-37-17-12-14-19-39(37)52(45)61(3,4)47(72)22-10-8-7-9-11-23-48-62(5,6)53-40-20-15-13-18-38(40)25-27-46(53)73(48)32-29-50(75)76/h7-15,17-20,22-27,36,41-44,54H,16,21,28-35H2,1-6H3,(H12-,63,64,65,66,67,68,69,70,71,74,75,76,77,78,79,80,81,82,83)/p+1/t41-,42-,43-,44-,54-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha5beta3 expressed in human A549 cells by binding assay


Bioorg Med Chem Lett 21: 2116-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.133
BindingDB Entry DOI: 10.7270/Q23779ZW
More data for this
Ligand-Target Pair
Integrin beta-3/Vitronectin receptor alpha


(Homo sapiens (Human))
BDBM50340878
PNG
(2-(7-(3-(3-((4R,7S,10S,13S,16R)-4-carbamoyl-7-(car...)
Show SMILES CC1(C)\C(=C/C=C/C=CC=CC2=[N+](CCC(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCN=C(N)N)NC3=O)C(N)=O)c3ccc4ccccc4c3C2(C)C)N(CCC(O)=O)c2ccc3ccccc3c12
Show InChI InChI=1S/C66H75N11O11S2/c1-65(2)52(20-8-6-5-7-9-21-53-66(3,4)58-44-18-13-11-16-41(44)25-29-51(58)77(53)34-31-55(80)81)76(50-28-24-40-15-10-12-17-43(40)57(50)65)33-30-54(79)71-49-38-90-89-37-48(59(67)84)75-62(87)47(36-56(82)83)74-61(86)46(35-39-22-26-42(78)27-23-39)73-60(85)45(72-63(49)88)19-14-32-70-64(68)69/h5-13,15-18,20-29,45-49H,14,19,30-38H2,1-4H3,(H13-,67,68,69,70,71,72,73,74,75,78,79,80,81,82,83,84,85,86,87,88)/p+1/t45-,46-,47-,48-,49-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha5beta3 expressed in human A549 cells by binding assay


Bioorg Med Chem Lett 21: 2116-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.133
BindingDB Entry DOI: 10.7270/Q23779ZW
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%