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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-3' AND taxid = 9606   
Target
(Institution)
LigandTarget
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 alpha-3


(Homo sapiens)
BDBM50254203
PNG
(2-((3S,6R,11R,14R,20S,28aS)-11-amino-3-(2-amino-2-...)
Show SMILES N[C@H]1CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)[C@H](Cc2ccc(O)c(c2)[N+]([O-])=O)NC(=O)CNC(=O)[C@@H](CC(O)=O)NC1=O)C(N)=O
Show InChI InChI=1S/C32H43N11O15S2/c33-15-11-59-60-12-19(27(35)51)41-31(55)17(6-23(34)46)40-32(56)21-5-14(44)10-42(21)25(48)9-37-29(53)16(3-13-1-2-22(45)20(4-13)43(57)58)38-24(47)8-36-30(54)18(7-26(49)50)39-28(15)52/h1-2,4,14-19,21,44-45H,3,5-12,33H2,(H2,34,46)(H2,35,51)(H,36,54)(H,37,53)(H,38,47)(H,39,52)(H,40,56)(H,41,55)(H,49,50)/t14?,15-,16-,17-,18+,19-,21-/m0/s1
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Article
PubMed
n/an/a 57n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha3 (unknown origin) expressed in human MDA-MB-231 cells by flow cytometry


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-3


(Homo sapiens)
BDBM50254205
PNG
(2-((3S,6R,11R,14R,20S,28aS)-11-amino-6-carbamoyl-2...)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)[C@H](Cc2ccc(O)c(c2)[N+]([O-])=O)NC(=O)CNC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](N)CSSC[C@H](NC1=O)C(N)=O
Show InChI InChI=1S/C32H44N10O15S2/c1-13(43)26-32(55)39-19(27(34)50)12-59-58-11-16(33)28(51)38-18(7-25(48)49)30(53)35-8-23(46)37-17(4-14-2-3-22(45)20(5-14)42(56)57)29(52)36-9-24(47)41-10-15(44)6-21(41)31(54)40-26/h2-3,5,13,15-19,21,26,43-45H,4,6-12,33H2,1H3,(H2,34,50)(H,35,53)(H,36,52)(H,37,46)(H,38,51)(H,39,55)(H,40,54)(H,48,49)/t13-,15?,16+,17+,18-,19+,21+,26+/m1/s1
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n/an/a 68n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha3 (unknown origin) expressed in human MDA-MB-231 cells by flow cytometry


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-3


(Homo sapiens)
BDBM50254204
PNG
(2-((3S,6R,11R,14R,20S,28aS)-11-amino-6-carbamoyl-2...)
Show SMILES N[C@H]1CSSC[C@H](NC(=O)[C@H](CCO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)[C@H](Cc2ccc(O)c(c2)[N+]([O-])=O)NC(=O)CNC(=O)[C@@H](CC(O)=O)NC1=O)C(N)=O
Show InChI InChI=1S/C32H44N10O15S2/c33-16-12-58-59-13-20(27(34)50)40-31(54)17(3-4-43)38-32(55)22-7-15(44)11-41(22)25(47)10-36-29(52)18(5-14-1-2-23(45)21(6-14)42(56)57)37-24(46)9-35-30(53)19(8-26(48)49)39-28(16)51/h1-2,6,15-20,22,43-45H,3-5,7-13,33H2,(H2,34,50)(H,35,53)(H,36,52)(H,37,46)(H,38,55)(H,39,51)(H,40,54)(H,48,49)/t15?,16-,17-,18-,19+,20-,22-/m0/s1
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n/an/a 190n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha3 (unknown origin) expressed in human MDA-MB-231 cells by flow cytometry


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-3


(Homo sapiens)
BDBM50254206
PNG
(2-((3S,6R,11R,14R,20S,28aS)-11-amino-6-carbamoyl-2...)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)CNC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](N)CSSC[C@H](NC1=O)C(N)=O
Show InChI InChI=1S/C32H44ClN9O12S2/c1-14(43)26-32(54)40-21(27(35)49)13-56-55-12-18(34)28(50)39-20(8-25(47)48)30(52)36-9-23(45)38-19(6-15-3-2-4-16(33)5-15)29(51)37-10-24(46)42-11-17(44)7-22(42)31(53)41-26/h2-5,14,17-22,26,43-44H,6-13,34H2,1H3,(H2,35,49)(H,36,52)(H,37,51)(H,38,45)(H,39,50)(H,40,54)(H,41,53)(H,47,48)/t14-,17?,18+,19+,20-,21+,22+,26+/m1/s1
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n/an/a 220n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha3 (unknown origin) expressed in human MDA-MB-231 cells by flow cytometry


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-3


(Homo sapiens)
BDBM50254208
PNG
(2-((3S,6R,11R,14R,20S,28aS)-11-amino-6-carbamoyl-2...)
Show SMILES C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC2CCCCC2)NC(=O)CNC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](N)CSSC[C@H](NC1=O)C(N)=O
Show InChI InChI=1S/C31H49N9O10S2/c1-16-27(46)39-21(26(33)45)15-52-51-14-18(32)28(47)38-20(11-25(43)44)30(49)34-12-23(41)37-19(10-17-6-3-2-4-7-17)29(48)35-13-24(42)40-9-5-8-22(40)31(50)36-16/h16-22H,2-15,32H2,1H3,(H2,33,45)(H,34,49)(H,35,48)(H,36,50)(H,37,41)(H,38,47)(H,39,46)(H,43,44)/t16-,18-,19-,20+,21-,22-/m0/s1
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n/an/a 290n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha3 (unknown origin) expressed in human MDA-MB-231 cells by flow cytometry


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-3


(Homo sapiens)
BDBM50254207
PNG
(2-((3S,6R,11R,14R,20S,28aS)-11-amino-6-carbamoyl-2...)
Show SMILES N[C@H]1CSSC[C@H](NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)[C@H](CC2CCCCC2)NC(=O)CNC(=O)[C@@H](CC(O)=O)NC1=O)C(N)=O
Show InChI InChI=1S/C38H55N9O11S2/c39-24-19-59-60-20-28(33(40)53)46-37(57)25(12-11-21-7-3-1-4-8-21)44-38(58)29-14-23(48)18-47(29)31(50)17-42-35(55)26(13-22-9-5-2-6-10-22)43-30(49)16-41-36(56)27(15-32(51)52)45-34(24)54/h1,3-4,7-8,22-29,48H,2,5-6,9-20,39H2,(H2,40,53)(H,41,56)(H,42,55)(H,43,49)(H,44,58)(H,45,54)(H,46,57)(H,51,52)/t23?,24-,25-,26-,27+,28-,29-/m0/s1
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n/an/a 340n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha3 (unknown origin) expressed in human MDA-MB-231 cells by flow cytometry


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-3


(Homo sapiens)
BDBM50254202
PNG
(2-((3S,6R,11R,14R,20S,28aS)-11-amino-3-(2-amino-2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC1=O)C(N)=O
Show InChI InChI=1S/C29H46N10O12S2/c1-12(2)3-15-26(48)34-8-22(43)39-9-13(40)4-19(39)29(51)37-16(5-20(31)41)28(50)38-18(24(32)46)11-53-52-10-14(30)25(47)36-17(6-23(44)45)27(49)33-7-21(42)35-15/h12-19,40H,3-11,30H2,1-2H3,(H2,31,41)(H2,32,46)(H,33,49)(H,34,48)(H,35,42)(H,36,47)(H,37,51)(H,38,50)(H,44,45)/t13?,14-,15-,16-,17+,18-,19-/m0/s1
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n/an/a 550n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha3 (unknown origin) expressed in human MDA-MB-231 cells by flow cytometry


Citation and Details
More data for this
Ligand-Target Pair
Integrin alpha-3


(Homo sapiens)
BDBM50254202
PNG
(2-((3S,6R,11R,14R,20S,28aS)-11-amino-3-(2-amino-2-...)
Show SMILES CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC1=O)C(N)=O
Show InChI InChI=1S/C29H46N10O12S2/c1-12(2)3-15-26(48)34-8-22(43)39-9-13(40)4-19(39)29(51)37-16(5-20(31)41)28(50)38-18(24(32)46)11-53-52-10-14(30)25(47)36-17(6-23(44)45)27(49)33-7-21(42)35-15/h12-19,40H,3-11,30H2,1-2H3,(H2,31,41)(H2,32,46)(H,33,49)(H,34,48)(H,35,42)(H,36,47)(H,37,51)(H,38,50)(H,44,45)/t13?,14-,15-,16-,17+,18-,19-/m0/s1
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n/an/an/a 400n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha3beta1 expressed in human MDA-MB-231 cells by flow cytometry


Citation and Details
More data for this
Ligand-Target Pair