Amino acids
346
Annotations
8
Features
15
PDB binders
58
Druggability
0.293
Overview
Basic information about this protein and its source genome.
- Accession
- PA1409
- Gene
- PA1409 aphA
- Status
- annotated
- Amino acids
- 346
- Structure source
- AlphaFold
GO
GO:0047609 Catalysis of the reaction: N-acetylputrescine + H2O = acetate + putrescine.
GO:0004407 Removal of an acetyl group from a lysine residue in a histone.
GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.
GO:0046872 Binding to a metal ion.
GO:0040029 A process that modulates the frequency, rate or extent of gene expression through chromatin remodeling either by modifying higher order chromatin fiber structure, nucleosomal histones, or cytosine methylation of DNA. Once established, this regulation may be maintained over many cell divisions. It can also be heritable in the absence of the instigating signal.
GO:0006595 The chemical reactions and pathways involving polyamines, any organic compound containing two or more amino groups.
Target profile
Computed evidence for target prioritization.
- Human off-target
- hit
- Human identity (%)
- 37.963
- Human E-value
- 5.13e-11
- Gut microbiome off-target
- hit
- Essential (DEG)
- N
- Localization
- Cytoplasmic
Selected Druggability evidence
Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.
FPocket
0.293
Sequence
Primary amino-acid sequence viewer.
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
2 EC
6 GO
Gene Ontology (GO)
6- GO:0047609 Catalysis of the reaction: N-acetylputrescine + H2O = acetate + putrescine.
- GO:0004407 Removal of an acetyl group from a lysine residue in a histone.
- GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.
- GO:0046872 Binding to a metal ion.
- GO:0040029 A process that modulates the frequency, rate or extent of gene expression through chromatin remodeling either by modifying higher order chromatin fiber structure, nucleosomal histones, or cytosine methylation of DNA. Once established, this regulation may be maintained over many cell divisions. It can also be heritable in the absence of the instigating signal.
- GO:0006595 The chemical reactions and pathways involving polyamines, any organic compound containing two or more amino groups.
Sequence Features
Domain/signature hits from InterPro and related databases.
15 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 2 | 343 | SUPERFAMILY | SSF52768 | Arginase/deacetylase |
| 2 | 343 | InterPro | IPR023696 | Ureohydrolase domain superfamily |
| 4 | 342 | CDD | cd10001 | HDAC_classII_APAH |
| 1 | 345 | FunFam | G3DSA:3.40.800.20:FF:000032 | Acetylpolyamine amidohydrolase 2 |
| 1 | 345 | Gene3D | G3DSA:3.40.800.20 | Histone deacetylase domain |
| 1 | 345 | InterPro | IPR037138 | Histone deacetylase domain superfamily |
| 25 | 330 | PANTHER | PTHR48252 | HISTONE DEACETYLASE 2-RELATED |
| 28 | 338 | Pfam | PF00850 | Histone deacetylase domain |
| 28 | 338 | InterPro | IPR023801 | Histone deacetylase domain |
| 157 | 180 | PRINTS | PR01270 | Histone deacetylase superfamily signature |
| 157 | 180 | InterPro | IPR000286 | Histone deacetylase family |
| 190 | 205 | PRINTS | PR01270 | Histone deacetylase superfamily signature |
| 190 | 205 | InterPro | IPR000286 | Histone deacetylase family |
| 276 | 286 | PRINTS | PR01270 | Histone deacetylase superfamily signature |
| 276 | 286 | InterPro | IPR000286 | Histone deacetylase family |
3D Structure
Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.
Loading 3D structure...
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High
Medium
Low
Structural evidence
0 + 1Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.
| Entry | Method | Resolution | Chain | Coverage | Links | Status |
|---|---|---|---|---|---|---|
|
AlphaFold
PA1409
|
AlphaFold | — | — | full sequence | — | Viewing |
Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer
Pockets (FPOCKET)
Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).
| FPOCKET | Sticks | Spheres | Surfaces | Druggability | Labels | Zoom | Positions |
|---|---|---|---|---|---|---|---|
| 1 | 0.293 |
Ligand evidence
Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.
131 records
Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.
No PDB structure with a co-crystallized ligand found for this exact protein.
Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.
| Ligand | Source crystal | UniProt (homolog) | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|---|
| 3YP | Q70I53 | 157.2 Da LogP 1.46 TPSA 49.3 | ✓ Ro5 | ✓ Clean |
C1CCC(C1)CCC(=O)NO
|
|
| 5OG | F8W4B7 | 318.4 Da LogP 2.01 TPSA 95.5 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)NS(=O)(=O)c2cccc(c2)/C=C/C(=O)NO
|
|
| 5OJ | F8W4B7 | 314.3 Da LogP 1.37 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)N(CCO)C(=O)Cc2ccc(cc2)C(=O)NO
|
|
| 5OK | F8W4B7 | 342.4 Da LogP 1.90 TPSA 95.5 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C#CC=CC(=O)NO
|
|
| 5XA | Q48935 | 132.2 Da LogP -0.38 TPSA 75.4 | ✓ Ro5 | ✓ Clean |
C(CCN)CC(=O)NO
|
|
| 6DK | Q70I53 | 319.3 Da LogP 3.21 TPSA 69.6 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)NC(=O)CCCCCCC(C(F)(F)F)(O)O
|
|
| 6XA | A0A0J7JFD7 | 146.2 Da LogP 0.01 TPSA 75.3 | ✓ Ro5 | ✓ Clean |
C(CCC(=O)NO)CCN
|
|
| 7H1 | Q70I53 | 480.2 Da LogP 3.94 TPSA 78.4 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)NC(=O)C(C(C(C(C(C(C(=O)NO)(F)F)(F)F)(…
|
|
| 7XA | Q48935 | 160.2 Da LogP 0.40 TPSA 75.4 | ✓ Ro5 | ✓ Clean |
C(CCCN)CCC(=O)NO
|
|
| 9RB | Q70I53 | 299.3 Da LogP 2.97 TPSA 91.9 | ✓ Ro5 | Alert |
Cc1c(c(n(n1)C)C)/N=N/c2ccc(cc2)/C=C/C(=O)NO
|
|
| A6I | F8W4B7 | 484.6 Da LogP 2.27 TPSA 145.9 | ✓ Ro5 | ✓ Clean |
C[C@@H](C(=O)NCc1ccc(cc1)C(=O)NO)NC(=O)[C@H](CC…
|
|
| AGJ | F8W4B7 | 328.4 Da LogP 1.37 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)CC(=O)N(CCO)Cc2ccc(cc2)C(=O)NO
|
|
| AH4 | F8W4B7 | 433.5 Da LogP 4.13 TPSA 107.5 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)N(c2ccccc2)c3ncc(cn3)C(=O)NCCCCCCC(=O…
|
|
| AH7 | F8W4B7 | 348.4 Da LogP 3.11 TPSA 87.1 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)C2(CCC(CC2)(F)F)Nc3ncc(cn3)C(=O)NO
|
|
| B3N | Q48935 | 307.4 Da LogP 1.94 TPSA 81.7 | ✓ Ro5 | ✓ Clean |
CN(C)c1ccc(cc1)C(=O)NCCCCCCC(=O)NO
|
|
| BHO | F8W4B7 | 137.1 Da LogP 0.81 TPSA 49.3 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)C(=O)NO
|
|
| BTB | F8W4B7 | 209.2 Da LogP -3.01 TPSA 104.4 | ✓ Ro5 | ✓ Clean |
C(CO)N(CCO)C(CO)(CO)CO
|
|
| C65 | Q70I53 | 267.3 Da LogP 3.62 TPSA 74.0 | ✓ Ro5 | Alert |
c1ccc(cc1)/N=N/c2ccc(cc2)/C=C/C(=O)NO
|
|
| CF3 | Q70I53 | 301.3 Da LogP 4.10 TPSA 46.2 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)NC(=O)CCCCCCC(=O)C(F)(F)F
|
|
| CXS | Q48935 | 221.3 Da LogP 1.19 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
C1CCC(CC1)NCCCS(=O)(=O)O
|
|
| E1Z | F8W4B7 | 302.4 Da LogP 2.58 TPSA 69.6 | ✓ Ro5 | ✓ Clean |
C[C@@H](/C=C(\C)/C=C/C(=O)NO)C(=O)c1ccc(cc1)N(C…
|
|
| F0Z | Q70I53 | 192.3 Da LogP 1.72 TPSA 24.4 | ✓ Ro5 | ✓ Clean |
c1ccc(c(c1)C2=NCCCN2)S
|
|
| F9P | F8W4B7 | 143.2 Da LogP 1.07 TPSA 49.3 | ✓ Ro5 | ✓ Clean |
C1CCC(CC1)C(=O)NO
|
|
| FBJ | F8W4B7 | 127.1 Da LogP 0.60 TPSA 49.3 | ✓ Ro5 | ✓ Clean |
C1CC=C(C1)C(=O)NO
|
|
| FBM | F8W4B7 | 141.2 Da LogP 0.99 TPSA 49.3 | ✓ Ro5 | ✓ Clean |
C1CCC(=CC1)C(=O)NO
|
|
| FGY | F8W4B7 | 525.6 Da LogP 1.28 TPSA 165.7 | 2 viol. | ✓ Clean |
C[C@@H](C(=O)NCc1ccccc1)NC(=O)[C@H](CC(=O)NCC(C…
|
|
| FKS | Q48935 | 258.3 Da LogP 0.73 TPSA 78.5 | ✓ Ro5 | ✓ Clean |
C(CCC(C(F)(F)F)(O)O)CCNCCCN
|
|
| FLC | F8W4B7 | 189.1 Da LogP -5.25 TPSA 140.6 | ✓ Ro5 | ✓ Clean |
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
|
|
| HB7 | F8W4B7 | 460.5 Da LogP 2.83 TPSA 102.0 | ✓ Ro5 | ✓ Clean |
CN(C)c1ccc(cc1)C(=O)N(Cc2ccc(cc2)C(=O)NO)CC(=O)…
|
|
| HBG | F8W4B7 | 437.5 Da LogP 3.51 TPSA 98.7 | ✓ Ro5 | ✓ Clean |
Cc1cc(cc(c1)C(=O)N(Cc2ccc(cc2)C(=O)NO)CC(=O)NC3…
|
|
| HBJ | F8W4B7 | 460.5 Da LogP 3.46 TPSA 102.0 | ✓ Ro5 | ✓ Clean |
Cc1ccc(cc1)NC(=O)CN(Cc2ccc(cc2)C(=O)NO)C(=O)c3c…
|
|
| HBV | F8W4B7 | 346.4 Da LogP 3.59 TPSA 52.6 | ✓ Ro5 | ✓ Clean |
CN(Cc1ccc(cc1F)C(=O)NO)CC23CC4CC(C2)CC(C4)C3
|
|
| K70 | F8W4B7 | 350.4 Da LogP 2.31 TPSA 65.2 | ✓ Ro5 | ✓ Clean |
c1cc2c(nc1)[N+](=C3C=CC=CC3=S2)Cc4ccc(cc4)C(=O)…
|
|
| LBH | F8W4B7 | 349.4 Da LogP 3.33 TPSA 77.2 | ✓ Ro5 | Alert |
Cc1c(c2ccccc2[nH]1)CCNCc3ccc(cc3)/C=C/C(=O)NO
|
|
| MCM | F8W4B7 | 175.2 Da LogP 1.68 TPSA 56.2 | ✓ Ro5 | ✓ Clean |
CC1=CC(=O)Oc2c1ccc(c2)N
|
|
| MLT | Q70I53 | 134.1 Da LogP -1.09 TPSA 94.8 | ✓ Ro5 | ✓ Clean |
C([C@H](C(=O)O)O)C(=O)O
|
|
| N4R | F8W4B7 | 341.4 Da LogP 3.64 TPSA 81.7 | ✓ Ro5 | ✓ Clean |
CCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Nc2ccccc2
|
|
| NH4 | Q48935 | 18.0 Da LogP 0.38 TPSA 36.5 | ✓ Ro5 | ✓ Clean |
[NH4+]
|
|
| OKP | A0A0J7JFD7 | 188.1 Da LogP -0.43 TPSA 78.5 | ✓ Ro5 | ✓ Clean |
B(CCCCCNCCCN)(O)O
|
|
| OKS | A0A0J7JFD7 | 174.2 Da LogP 0.79 TPSA 75.3 | ✓ Ro5 | ✓ Clean |
C(CCCC(=O)NO)CCCN
|
|
| P5Y | F8W4B7 | 510.5 Da LogP 3.70 TPSA 113.2 | 1 viol. | ✓ Clean |
c1ccc(cc1)Cn2c(nnn2)CN(Cc3ccc(cc3)C(=O)NO)C(=O)…
|
|
| P6Y | F8W4B7 | 339.3 Da LogP 2.15 TPSA 91.3 | ✓ Ro5 | ✓ Clean |
c1cc(c(nc1)C(F)(F)F)C(=O)NCc2ccc(cc2)C(=O)NO
|
|
| P7D | F8W4B7 | 349.4 Da LogP 1.31 TPSA 91.6 | ✓ Ro5 | ✓ Clean |
CN(C)Cc1ccc(cc1)S(=O)(=O)n2ccc(c2)/C=C/C(=O)NO
|
|
| P7J | F8W4B7 | 302.4 Da LogP 2.97 TPSA 61.4 | ✓ Ro5 | ✓ Clean |
CC1([C@@H]2CC[C@H]([C@H]1C2)CNCc3ccc(cc3)C(=O)N…
|
|
| P7V | F8W4B7 | 283.1 Da LogP 2.22 TPSA 75.4 | ✓ Ro5 | ✓ Clean |
c1cc(ccc1c2nc(co2)C(=O)NO)Br
|
|
| Q9C | Q48935 | 187.3 Da LogP -0.16 TPSA 67.2 | ✓ Ro5 | ✓ Clean |
CC(=O)NCCCCNCCCN
|
|
| QCM | F8W4B7 | 421.5 Da LogP 4.55 TPSA 90.9 | ✓ Ro5 | ✓ Clean |
CCN(CC)Cc1ccc2cc(ccc2c1)COC(=O)Nc3ccc(cc3)C(=O)…
|
|
| QCP | F8W4B7 | 312.4 Da LogP 3.18 TPSA 78.4 | ✓ Ro5 | ✓ Clean |
CC(C)[C@@H](c1ccccc1)C(=O)Nc2ccc(cc2)C(=O)NO
|
|
| QQD | F8W4B7 | 373.5 Da LogP 4.24 TPSA 65.5 | ✓ Ro5 | ✓ Clean |
CC1(c2ccccc2N([C@@H]1c3cccnc3)Cc4ccc(cc4)C(=O)N…
|
|
| QQG | F8W4B7 | 351.5 Da LogP 2.79 TPSA 55.8 | ✓ Ro5 | ✓ Clean |
CN1CC2(CCN(CC2)Cc3ccc(cc3)C(=O)NO)c4c1cccc4
|
|
| R5G | F8W4B7 | 325.3 Da LogP 1.93 TPSA 103.6 | ✓ Ro5 | ✓ Clean |
c1cc(ccc1Cn2ccc3c2cc(cc3)C(=O)NO)C(=O)NO
|
|
| SHH | Q70I53 | 264.3 Da LogP 2.47 TPSA 78.4 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)NC(=O)CCCCCCC(=O)NO
|
|
| SP5 | Q48935 | 244.4 Da LogP -0.18 TPSA 79.2 | ✓ Ro5 | ✓ Clean |
CC(=O)NCCCNCCCCNCCCN
|
|
| SS9 | Q48935 | 176.3 Da LogP 1.02 TPSA 38.0 | ✓ Ro5 | ✓ Clean |
C(CCNCCCN)CCS
|
|
| UFJ | F8W4B7 | 390.2 Da LogP 3.08 TPSA 78.4 | ✓ Ro5 | ✓ Clean |
c1cc(ccc1NC(=O)CCCCCCC(=O)NO)I
|
|
| UFS | F8W4B7 | 477.6 Da LogP 4.44 TPSA 124.6 | ✓ Ro5 | ✓ Clean |
C#CCCCC(=O)Nc1ccc(cc1)C(=O)c2ccc(cc2)NC(=O)CCCC…
|
|
| W45 | F8W4B7 | 345.3 Da LogP 4.16 TPSA 34.0 | ✓ Ro5 | ✓ Clean |
c1cn(c2c1cc(c(c2)Cl)Cl)CCCCCNC(=O)CS
|
|
| XS6 | Q48935 | 203.3 Da LogP -0.01 TPSA 87.4 | ✓ Ro5 | ✓ Clean |
C(CCC(=O)NO)CCNCCCN
|
Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).
No ChEMBL bioactivity data found for this exact protein.
Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).
| Ligand | UniProt (homolog) | pchembl | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|---|
| CHEMBL4784006 | F8W4B7 | 7.13 | 360.2 Da LogP 2.43 TPSA 78.4 | ✓ Ro5 | ✓ Clean |
O=C(NO)c1ccc(CNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
|
| CHEMBL3693786 | F8W4B7 | 6.81 | 468.0 Da LogP 4.79 TPSA 107.5 | ✓ Ro5 | ✓ Clean |
O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1…
|
| CHEMBL1934905 | Q70I53 | 6.80 | 530.3 Da LogP 5.10 TPSA 78.4 | 2 viol. | ✓ Clean |
O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(…
|
| CHEMBL1934898 | Q70I53 | 6.72 | 508.3 Da LogP 4.50 TPSA 78.4 | 1 viol. | ✓ Clean |
CCc1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)…
|
| CHEMBL1934892 | Q70I53 | 6.68 | 514.7 Da LogP 4.60 TPSA 78.4 | 1 viol. | ✓ Clean |
O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(…
|
| CHEMBL1934894 | Q70I53 | 6.64 | 505.2 Da LogP 3.81 TPSA 102.2 | 1 viol. | ✓ Clean |
N#Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)…
|
| CHEMBL1934896 | Q70I53 | 6.58 | 508.3 Da LogP 4.56 TPSA 78.4 | 1 viol. | ✓ Clean |
Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F…
|
| CHEMBL1934891 | Q70I53 | 6.57 | 494.2 Da LogP 4.25 TPSA 78.4 | ✓ Ro5 | ✓ Clean |
Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F…
|
| CHEMBL3216592 | Q48935 | 6.57 | 313.2 Da LogP 2.46 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
Cl.Cl.NCCCNCCCCCC(=O)C(F)(F)F
|
| CHEMBL4452620 | F8W4B7 | 6.57 | 312.4 Da LogP 3.36 TPSA 78.4 | ✓ Ro5 | ✓ Clean |
CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NO)cc2)cc1
|
| CHEMBL1934908 | Q70I53 | 6.54 | 580.3 Da LogP 6.25 TPSA 78.4 | 2 viol. | ✓ Clean |
O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(…
|
| CHEMBL2047684 | Q70I53 | 6.51 | 360.2 Da LogP 0.54 TPSA 131.2 | ✓ Ro5 | ✓ Clean |
O=C(CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)NO
|
| CHEMBL2047685 | Q70I53 | 6.51 | 374.2 Da LogP 0.93 TPSA 131.2 | ✓ Ro5 | ✓ Clean |
O=C(CCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)NO
|
| CHEMBL1934903 | Q70I53 | 6.43 | 530.3 Da LogP 5.10 TPSA 78.4 | 2 viol. | ✓ Clean |
O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(…
|
| CHEMBL1934895 | Q70I53 | 6.41 | 606.1 Da LogP 4.55 TPSA 78.4 | 1 viol. | ✓ Clean |
O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(…
|
| CHEMBL3215699 | Q48935 | 6.41 | 276.2 Da LogP 0.83 TPSA 87.4 | ✓ Ro5 | ✓ Clean |
Cl.Cl.NCCCNCCCCCC(=O)NO
|
| CHEMBL1934904 | Q70I53 | 6.35 | 556.3 Da LogP 5.61 TPSA 78.4 | 2 viol. | ✓ Clean |
O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(…
|
| CHEMBL1934900 | Q70I53 | 6.22 | 604.3 Da LogP 6.84 TPSA 78.4 | 2 viol. | ✓ Clean |
O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(…
|
| CHEMBL550625 | Q70I53 | 6.22 | 334.3 Da LogP 4.95 TPSA 45.8 | ✓ Ro5 | ✓ Clean |
O=C(CCCCCc1nc2cc3ccccc3cc2[nH]1)C(F)(F)F
|
| CHEMBL561154 | Q70I53 | 6.22 | 362.5 Da LogP 5.26 TPSA 60.4 | 1 viol. | Alert |
CCC1=C(OC)C(=O)C(CCCCCCCCCCC(C)=O)=C(C)C1=O
|
| TSN | Q70I53 | 6.16 | 302.4 Da LogP 2.58 TPSA 69.6 | ✓ Ro5 | ✓ Clean |
C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C
|
| CHEMBL1934909 | Q70I53 | 6.13 | 580.3 Da LogP 6.25 TPSA 78.4 | 2 viol. | ✓ Clean |
O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(…
|
| CHEMBL1934906 | Q70I53 | 6.07 | 556.3 Da LogP 5.61 TPSA 78.4 | 2 viol. | ✓ Clean |
O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(…
|
Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).
| Ligand | Tanimoto | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|
| ZINC100014731 | 1.000 | 302.4 Da LogP 2.58 TPSA 69.6 | ✓ Ro5 | ✓ Clean |
CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
|
| ZINC12502280 | 1.000 | 307.4 Da LogP 1.94 TPSA 81.7 | ✓ Ro5 | ✓ Clean |
CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1
|
| ZINC143186542 | 1.000 | 314.3 Da LogP 1.37 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1
|
| ZINC1543873 | 1.000 | 264.3 Da LogP 2.47 TPSA 78.4 | ✓ Ro5 | ✓ Clean |
O=C(CCCCCCC(=O)Nc1ccccc1)NO
|
| ZINC1615342 | 1.000 | 209.2 Da LogP -3.01 TPSA 104.4 | ✓ Ro5 | ✓ Clean |
OCCN(CCO)C(CO)(CO)CO
|
| ZINC1772574695 | 1.000 | 348.4 Da LogP 3.11 TPSA 87.1 | ✓ Ro5 | ✓ Clean |
O=C(NO)c1cnc(NC2(c3ccccc3)CCC(F)(F)CC2)nc1
|
| ZINC1891301 | 1.000 | 342.4 Da LogP 1.90 TPSA 95.5 | ✓ Ro5 | ✓ Clean |
O=C(C=CC#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO
|
| ZINC1903858833 | 1.000 | 302.4 Da LogP 2.58 TPSA 69.6 | ✓ Ro5 | ✓ Clean |
CC(C=CC(=O)NO)=C[C@@H](C)C(=O)c1ccc(N(C)C)cc1
|
| ZINC1903858835 | 1.000 | 302.4 Da LogP 2.58 TPSA 69.6 | ✓ Ro5 | ✓ Clean |
CC(C=CC(=O)NO)=C[C@H](C)C(=O)c1ccc(N(C)C)cc1
|
| ZINC2004372 | 1.000 | 221.3 Da LogP 1.19 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)CCCNC1CCCCC1
|
| ZINC31262370 | 1.000 | 342.4 Da LogP 1.90 TPSA 95.5 | ✓ Ro5 | ✓ Clean |
O=C(/C=C\C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO
|
| ZINC3820616 | 1.000 | 421.5 Da LogP 4.55 TPSA 90.9 | ✓ Ro5 | ✓ Clean |
CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2…
|
| ZINC3826235 | 1.000 | 342.4 Da LogP 1.90 TPSA 95.5 | ✓ Ro5 | ✓ Clean |
O=C(/C=C/C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO
|
| ZINC5579377 | 1.000 | 302.4 Da LogP 2.58 TPSA 69.6 | ✓ Ro5 | ✓ Clean |
CC(/C=C/C(=O)NO)=C\[C@H](C)C(=O)c1ccc(N(C)C)cc1
|
| ZINC585091601 | 1.000 | 328.4 Da LogP 1.37 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
O=C(NO)c1ccc(CN(CCO)C(=O)Cc2ccccc2)cc1
|
| ZINC38364153 | 0.926 | 235.3 Da LogP 1.58 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)CCCCNC1CCCCC1
|
| ZINC166713691 | 0.875 | 270.3 Da LogP 1.70 TPSA 87.1 | ✓ Ro5 | ✓ Clean |
O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1
|
| ZINC108815643 | 0.828 | 440.3 Da LogP 4.81 TPSA 58.2 | ✓ Ro5 | ✓ Clean |
O=C(Nc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)…
|
| ZINC108646681 | 0.827 | 334.4 Da LogP 3.91 TPSA 65.1 | ✓ Ro5 | Alert |
Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)O)cc1
|
| ZINC39131473 | 0.822 | 327.4 Da LogP 2.48 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
O=C(O)/C=C/C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1
|
| ZINC79290803 | 0.816 | 310.4 Da LogP 3.42 TPSA 58.2 | ✓ Ro5 | ✓ Clean |
CNC(=O)c1ccc(NC(=O)[C@H](c2ccccc2)C(C)C)cc1
|
| ZINC79290805 | 0.816 | 310.4 Da LogP 3.42 TPSA 58.2 | ✓ Ro5 | ✓ Clean |
CNC(=O)c1ccc(NC(=O)[C@@H](c2ccccc2)C(C)C)cc1
|
| ZINC1807180 | 0.815 | 296.4 Da LogP 3.82 TPSA 58.2 | ✓ Ro5 | ✓ Clean |
O=C(CCCCC(=O)Nc1ccccc1)Nc1ccccc1
|
| ZINC43178454 | 0.810 | 296.3 Da LogP 2.82 TPSA 63.5 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
|
| ZINC65748372 | 0.796 | 348.4 Da LogP 3.99 TPSA 54.1 | ✓ Ro5 | Alert |
COC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1
|
| ZINC675082292 | 0.789 | 427.5 Da LogP 2.83 TPSA 100.3 | ✓ Ro5 | Alert |
Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NOS(C)(=O)…
|
| ZINC1710230 | 0.786 | 207.3 Da LogP 0.80 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)CCNC1CCCCC1
|
| ZINC44138816 | 0.780 | 303.3 Da LogP 2.59 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
O=C(O)/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1
|
| ZINC2648654 | 0.774 | 332.2 Da LogP 5.00 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
CC(C)(C)c1ccc(NC(=O)c2ccc(Br)cc2)cc1
|
| ZINC99526 | 0.774 | 332.2 Da LogP 5.00 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
CC(C)(C)c1ccc(C(=O)Nc2ccc(Br)cc2)cc1
|
| ZINC12019886 | 0.767 | 297.4 Da LogP 3.93 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1
|
| ZINC14616789 | 0.767 | 249.3 Da LogP 3.05 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCC(=O)Nc1ccccc1
|
| ZINC260862 | 0.767 | 310.4 Da LogP 4.19 TPSA 58.2 | ✓ Ro5 | ✓ Clean |
CC(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
|
| ZINC38788914 | 0.767 | 235.3 Da LogP 2.66 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCC(=O)Nc1ccccc1
|
| ZINC2313166 | 0.763 | 339.2 Da LogP 4.61 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
O=C(Nc1cccc2ccccc12)C(F)(F)C(F)(F)C(F)(F)F
|
| ZINC142597 | 0.750 | 282.3 Da LogP 3.43 TPSA 58.2 | ✓ Ro5 | ✓ Clean |
O=C(CCCC(=O)Nc1ccccc1)Nc1ccccc1
|
| ZINC2528721 | 0.750 | 284.3 Da LogP 3.80 TPSA 45.8 | ✓ Ro5 | ✓ Clean |
O=C(CCCCCc1nc2ccccc2[nH]1)C(F)(F)F
|
| ZINC188340174 | 0.745 | 338.3 Da LogP 2.82 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccc(CNC(=O)c2cccnc2C(F)(F)F)cc1
|
| ZINC12482 | 0.742 | 269.3 Da LogP 3.94 TPSA 49.3 | ✓ Ro5 | ✓ Clean |
CC(C)(C)c1ccc(C(=O)Nc2ccc(O)cc2)cc1
|
| ZINC259064 | 0.742 | 295.4 Da LogP 4.44 TPSA 46.2 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
|
| ZINC8424194 | 0.742 | 310.4 Da LogP 3.60 TPSA 58.2 | ✓ Ro5 | ✓ Clean |
CNC(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
|
| ZINC1698217 | 0.735 | 303.2 Da LogP 3.77 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
|
| ZINC9065254 | 0.735 | 415.0 Da LogP 4.06 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
O=C(Nc1ccc(I)cc1)C(F)(F)C(F)(F)C(F)(F)F
|
| ZINC33954327 | 0.732 | 287.4 Da LogP 3.16 TPSA 57.6 | ✓ Ro5 | ✓ Clean |
CC(/C=C/C(=O)O)=C\[C@H](C)C(=O)c1ccc(N(C)C)cc1
|
| ZINC33954328 | 0.732 | 287.4 Da LogP 3.16 TPSA 57.6 | ✓ Ro5 | ✓ Clean |
CC(/C=C/C(=O)O)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
|
| ZINC100041389 | 0.727 | 231.2 Da LogP 2.15 TPSA 46.2 | ✓ Ro5 | ✓ Clean |
O=C(CC(=O)C(F)(F)F)Nc1ccccc1
|
| ZINC6125405 | 0.725 | 217.2 Da LogP 2.75 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
CCc1cccc(NC(=O)C(F)(F)F)c1
|
| ZINC123116 | 0.719 | 268.4 Da LogP 3.82 TPSA 55.1 | ✓ Ro5 | Alert |
CC(C)(C)c1ccc(C(=O)Nc2ccc(N)cc2)cc1
|
| ZINC299115 | 0.719 | 271.3 Da LogP 4.38 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
CC(C)(C)c1ccc(C(=O)Nc2ccc(F)cc2)cc1
|
| ZINC3061373 | 0.719 | 296.4 Da LogP 3.34 TPSA 72.2 | ✓ Ro5 | ✓ Clean |
CC(C)(C)c1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1
|
PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.