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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'beta-actin'   
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
beta-actin


(Xenopus laevis)
BDBM50175057
PNG
(3-[(3S,6R,9R,15R,18S,21R,24R,30S,33R,36R,42R,45S,4...)
Show SMILES NCCCC[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC1=O
Show InChI InChI=1S/C108H128N24O16/c109-43-15-13-33-79-95(135)125-85(57-69-51-63-23-3-9-29-75(63)115-69)105(145)131-47-19-37-91(131)103(143)123-83(55-67-49-61-21-1-7-27-73(61)113-67)99(139)127-87(59-71-53-65-25-5-11-31-77(65)117-71)107(147)129-45-17-35-89(129)101(141)121-81(39-41-93(111)133)97(137)120-80(34-14-16-44-110)96(136)126-86(58-70-52-64-24-4-10-30-76(64)116-70)106(146)132-48-20-38-92(132)104(144)124-84(56-68-50-62-22-2-8-28-74(62)114-68)100(140)128-88(60-72-54-66-26-6-12-32-78(66)118-72)108(148)130-46-18-36-90(130)102(142)122-82(98(138)119-79)40-42-94(112)134/h1-12,21-32,49-54,79-92,113-118H,13-20,33-48,55-60,109-110H2,(H2,111,133)(H2,112,134)(H,119,138)(H,120,137)(H,121,141)(H,122,142)(H,123,143)(H,124,144)(H,125,135)(H,126,136)(H,127,139)(H,128,140)/t79-,80-,81+,82+,83+,84+,85+,86+,87-,88-,89+,90+,91+,92+/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against actin assembly in xenopus by polymerisation assay


Citation and Details
More data for this
Ligand-Target Pair
beta-actin


(Xenopus laevis)
BDBM50175056
PNG
(3-[(3S,6R,9R,15R,18S,21R,24R,30S,33R,36R,42R,45S,4...)
Show SMILES NCCCC[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC1=O
Show InChI InChI=1S/C98H132N28O16/c99-39-11-9-27-67-83(129)121-75(53-61-49-57-21-3-7-25-65(57)111-61)95(141)125-45-17-33-79(125)91(137)119-73(51-59-47-55-19-1-5-23-63(55)109-59)87(133)117-71(29-13-41-107-97(103)104)93(139)123-43-15-31-77(123)89(135)115-69(35-37-81(101)127)85(131)114-68(28-10-12-40-100)84(130)122-76(54-62-50-58-22-4-8-26-66(58)112-62)96(142)126-46-18-34-80(126)92(138)120-74(52-60-48-56-20-2-6-24-64(56)110-60)88(134)118-72(30-14-42-108-98(105)106)94(140)124-44-16-32-78(124)90(136)116-70(86(132)113-67)36-38-82(102)128/h1-8,19-26,47-50,67-80,109-112H,9-18,27-46,51-54,99-100H2,(H2,101,127)(H2,102,128)(H,113,132)(H,114,131)(H,115,135)(H,116,136)(H,117,133)(H,118,134)(H,119,137)(H,120,138)(H,121,129)(H,122,130)(H4,103,104,107)(H4,105,106,108)/t67-,68-,69+,70+,71-,72-,73+,74+,75+,76+,77+,78+,79+,80+/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against actin assembly in xenopus by polymerisation assay


Citation and Details
More data for this
Ligand-Target Pair
beta-actin


(Xenopus laevis)
BDBM50175059
PNG
(3-[(3S,6R,9R,15R,18S,21R,24R,30S,33R,36R,42R,45S,4...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1S/C94H128N20O16/c1-55(2)47-71-91(127)111-43-19-33-75(111)87(123)103-67(37-39-79(97)115)83(119)101-65(31-15-17-41-95)81(117)110-74(54-62-52-60-28-12-14-30-64(60)100-62)94(130)114-46-22-36-78(114)90(126)106-70(50-58-25-9-6-10-26-58)86(122)108-72(48-56(3)4)92(128)112-44-20-34-76(112)88(124)104-68(38-40-80(98)116)84(120)102-66(32-16-18-42-96)82(118)109-73(53-61-51-59-27-11-13-29-63(59)99-61)93(129)113-45-21-35-77(113)89(125)105-69(85(121)107-71)49-57-23-7-5-8-24-57/h5-14,23-30,51-52,55-56,65-78,99-100H,15-22,31-50,53-54,95-96H2,1-4H3,(H2,97,115)(H2,98,116)(H,101,119)(H,102,120)(H,103,123)(H,104,124)(H,105,125)(H,106,126)(H,107,121)(H,108,122)(H,109,118)(H,110,117)/t65-,66-,67+,68+,69+,70+,71-,72-,73+,74+,75+,76+,77+,78+/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against actin assembly in xenopus by polymerisation assay


Citation and Details
More data for this
Ligand-Target Pair
beta-actin


(Xenopus laevis)
BDBM50175058
PNG
(CHEMBL436918 | cyclo[L-Lys-D-Phe-D-Pro-D-Phe-L-Phe...)
Show SMILES NCCCC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
Show InChI InChI=1S/C96H122N18O16/c97-49-21-19-39-67-83(117)107-73(57-63-31-11-3-12-32-63)93(127)113-53-25-43-79(113)91(125)105-71(55-61-27-7-1-8-28-61)87(121)109-75(59-65-35-15-5-16-36-65)95(129)111-51-23-41-77(111)89(123)103-69(45-47-81(99)115)85(119)102-68(40-20-22-50-98)84(118)108-74(58-64-33-13-4-14-34-64)94(128)114-54-26-44-80(114)92(126)106-72(56-62-29-9-2-10-30-62)88(122)110-76(60-66-37-17-6-18-38-66)96(130)112-52-24-42-78(112)90(124)104-70(86(120)101-67)46-48-82(100)116/h1-18,27-38,67-80H,19-26,39-60,97-98H2,(H2,99,115)(H2,100,116)(H,101,120)(H,102,119)(H,103,123)(H,104,124)(H,105,125)(H,106,126)(H,107,117)(H,108,118)(H,109,121)(H,110,122)/t67-,68-,69-,70-,71+,72+,73+,74+,75-,76-,77+,78+,79+,80+/m0/s1
PDB
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PC cid
PC sid
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Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against actin assembly in xenopus by polymerisation assay


Citation and Details
More data for this
Ligand-Target Pair