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PDB code 4H0V

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits 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
ACT1 (R335K)

  (324/374 = 87%)
(Baker's yeast)
BDBM65515
PNG
(76343-93-6 | LAT-A | LatA | Latrunculin A)
Show SMILES C[C@H]1CC[C@@H]2C[C@H](C[C@@](O)(O2)[C@@H]2CSC(=O)N2)OC(=O)\C=C(C)/CC\C=C\C=C/1
Show InChI InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3+,7-5-,16-11-/t15-,17-,18-,19+,22-/m1/s1
PDB

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 40n/an/an/an/an/a30



Novartis Pharma AG



Assay Description
Saturated ACT1 wild type (WT) as well as engineered ACT1 R183K (R183K) and ACT1 R335K (R335K) cultures were adjusted to 10 OD600 and 3 uL of serial 1...


ACS Chem Biol 12: 2264-2269 (2017)


Article DOI: 10.1021/acschembio.7b00385
BindingDB Entry DOI: 10.7270/Q25B00MP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ACT1

  (325/374 = 87%)
(Baker's yeast)
BDBM65515
PNG
(76343-93-6 | LAT-A | LatA | Latrunculin A)
Show SMILES C[C@H]1CC[C@@H]2C[C@H](C[C@@](O)(O2)[C@@H]2CSC(=O)N2)OC(=O)\C=C(C)/CC\C=C\C=C/1
Show InChI InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3+,7-5-,16-11-/t15-,17-,18-,19+,22-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 70n/an/an/an/an/a30



Novartis Pharma AG



Assay Description
Saturated ACT1 wild type (WT) as well as engineered ACT1 R183K (R183K) and ACT1 R335K (R335K) cultures were adjusted to 10 OD600 and 3 uL of serial 1...


ACS Chem Biol 12: 2264-2269 (2017)


Article DOI: 10.1021/acschembio.7b00385
BindingDB Entry DOI: 10.7270/Q25B00MP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ACT1 (R183K)

  (324/374 = 87%)
(Baker's yeast)
BDBM65515
PNG
(76343-93-6 | LAT-A | LatA | Latrunculin A)
Show SMILES C[C@H]1CC[C@@H]2C[C@H](C[C@@](O)(O2)[C@@H]2CSC(=O)N2)OC(=O)\C=C(C)/CC\C=C\C=C/1
Show InChI InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3+,7-5-,16-11-/t15-,17-,18-,19+,22-/m1/s1
PDB

GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 110n/an/an/an/an/a30



Novartis Pharma AG



Assay Description
Saturated ACT1 wild type (WT) as well as engineered ACT1 R183K (R183K) and ACT1 R335K (R335K) cultures were adjusted to 10 OD600 and 3 uL of serial 1...


ACS Chem Biol 12: 2264-2269 (2017)


Article DOI: 10.1021/acschembio.7b00385
BindingDB Entry DOI: 10.7270/Q25B00MP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output