Protein profile
KP13_31521
3-phosphoshikimate 1-carboxyvinyltransferase
Genome: KpKP13
Amino acids
427
Annotations
8
Features
23
PDB binders
10
Druggability
0.506
Overview
Basic information about this protein and its source genome.
- Accession
- KP13_31521
- Gene
- AHE45431.1 aroA
- Status
- annotated
- Amino acids
- 427
- Structure source
- Experimental + ColabFold
EC
GO
GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.
GO:0003866 Catalysis of the reaction: 3-phosphoshikimate + phosphoenolpyruvate = 5-O-(1-carboxyvinyl)-3-phosphoshikimate + phosphate.
GO:0009073 The chemical reactions and pathways resulting in the formation of aromatic amino acid family, amino acids with aromatic ring (phenylalanine, tyrosine, tryptophan).
GO:0016765 Catalysis of the transfer of an alkyl or aryl (but not methyl) group from one compound (donor) to another (acceptor).
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0008652 The chemical reactions and pathways resulting in the formation of amino acids, organic acids containing one or more amino substituents.
Target profile
Computed evidence for target prioritization.
- Human off-target
- No hit
- Human identity (%)
- 0.0
- Gut microbiome off-target
- hit
- Essential (DEG)
- Y
- DEG identity (%)
- 88.056
- DEG E-value
- 0.0
- Localization
- Unknown
- ColabFold pLDDT
- 98.41
Selected Druggability evidence
PDB experimental structureSelected 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
0.506
P2Rank
0.918
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
178 / 4744
genomes with a hit
Sequence
Primary amino-acid sequence viewer.
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 EC
7 GO
Enzyme Commission (EC)
1Gene Ontology (GO)
7- GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.
- GO:0003866 Catalysis of the reaction: 3-phosphoshikimate + phosphoenolpyruvate = 5-O-(1-carboxyvinyl)-3-phosphoshikimate + phosphate.
- GO:0009073 The chemical reactions and pathways resulting in the formation of aromatic amino acid family, amino acids with aromatic ring (phenylalanine, tyrosine, tryptophan).
- GO:0016765 Catalysis of the transfer of an alkyl or aryl (but not methyl) group from one compound (donor) to another (acceptor).
- GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
- GO:0008652 The chemical reactions and pathways resulting in the formation of amino acids, organic acids containing one or more amino substituents.
- GO:0009423 The chemical reactions and pathways resulting in the formation of the unsymmetrical ether derived from phosphoenolpyruvate and 5-phosphoshikimic acid formed as an intermediate in the biosynthesis of aromatic amino acids and many other compounds.
Sequence Features
Domain/signature hits from InterPro and related databases.
23 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 1 | 426 | PIRSF | PIRSF000505 | EPSPS |
| 1 | 426 | InterPro | IPR006264 | 3-phosphoshikimate 1-carboxyvinyltransferase |
| 12 | 423 | CDD | cd01556 | EPSP_synthase |
| 12 | 423 | InterPro | IPR006264 | 3-phosphoshikimate 1-carboxyvinyltransferase |
| 1 | 423 | SUPERFAMILY | SSF55205 | EPT/RTPC-like |
| 1 | 423 | InterPro | IPR013792 | RNA 3'-terminal phosphate cyclase/enolpyruvate transferase, alpha/beta |
| 90 | 104 | ProSitePatterns | PS00104 | EPSP synthase signature 1. |
| 90 | 104 | InterPro | IPR023193 | 3-phosphoshikimate 1-carboxyvinyltransferase, conserved site |
| 241 | 418 | Gene3D | G3DSA:3.65.10.10 | Enolpyruvate transferase domain |
| 241 | 418 | InterPro | IPR036968 | Enolpyruvate transferase domain superfamily |
| 338 | 356 | ProSitePatterns | PS00885 | EPSP synthase signature 2. |
| 338 | 356 | InterPro | IPR023193 | 3-phosphoshikimate 1-carboxyvinyltransferase, conserved site |
| 235 | 418 | FunFam | G3DSA:3.65.10.10:FF:000003 | 3-phosphoshikimate 1-carboxyvinyltransferase |
| 10 | 426 | Hamap | MF_00210 | 3-phosphoshikimate 1-carboxyvinyltransferase [aroA]. |
| 10 | 426 | InterPro | IPR006264 | 3-phosphoshikimate 1-carboxyvinyltransferase |
| 7 | 420 | Pfam | PF00275 | EPSP synthase (3-phosphoshikimate 1-carboxyvinyltransferase) |
| 7 | 420 | InterPro | IPR001986 | Enolpyruvate transferase domain |
| 20 | 223 | Gene3D | G3DSA:3.65.10.10 | Enolpyruvate transferase domain |
| 20 | 223 | InterPro | IPR036968 | Enolpyruvate transferase domain superfamily |
| 4 | 422 | PANTHER | PTHR21090 | AROM/DEHYDROQUINATE SYNTHASE |
| 20 | 223 | FunFam | G3DSA:3.65.10.10:FF:000004 | 3-phosphoshikimate 1-carboxyvinyltransferase |
| 14 | 423 | NCBIfam | TIGR01356 | 3-phosphoshikimate 1-carboxyvinyltransferase |
| 14 | 423 | InterPro | IPR006264 | 3-phosphoshikimate 1-carboxyvinyltransferase |
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...
Legend
High
Medium
Low
Structural evidence
3 + 1Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.
| Entry | Method | Resolution | Chain | Coverage | Links | Status |
|---|---|---|---|---|---|---|
|
PDB
7TM6
|
X-ray | 1.26 Å | A,B |
|
Viewing | |
|
PDB
7TM5
|
X-ray | 1.41 Å | A,B |
|
Loaded | |
|
PDB
7TM4
|
X-ray | 1.70 Å | A |
|
Loaded | |
|
ColabFold
KP13_31521
|
ColabFold | — | — | full sequence | — | Loaded |
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 |
|---|---|---|---|---|---|---|---|
| 19 | 0.285 | ||||||
| 25 | 0.233 |
Pockets (P2RANK)
Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).
| P2RANK | Sticks | Spheres | Surfaces | Score | Probability | Labels | Zoom | Positions |
|---|---|---|---|---|---|---|---|---|
| 1 | 27.09 | 0.918 | ||||||
| 2 | 25.73 | 0.908 | ||||||
| 3 | 5.86 | 0.286 | ||||||
| 4 | 5.01 | 0.228 | ||||||
| 5 | 3.48 | 0.127 |
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 | 0.463 | ||||||
| 18 | 0.288 | ||||||
| 5 | 0.287 |
Pockets (P2RANK)
Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).
| P2RANK | Sticks | Spheres | Surfaces | Score | Probability | Labels | Zoom | Positions |
|---|---|---|---|---|---|---|---|---|
| 1 | 17.74 | 0.807 | ||||||
| 2 | 1.56 | 0.024 |
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.
74 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 |
|---|---|---|---|---|---|---|
| 3DS | G0S061 | 172.1 Da LogP -1.31 TPSA 94.8 | ✓ Ro5 | ✓ Clean |
C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O
|
|
| EPS | P9WPY5 | 324.2 Da LogP -0.78 TPSA 170.8 | ✓ Ro5 | ✓ Clean |
C=C(C(=O)O)O[C@@H]1CC(=C[C@H]([C@H]1O)OP(=O)(O)…
|
|
| GG9 | P0A6D3 | 458.2 Da LogP -1.22 TPSA 237.6 | 1 viol. | ✓ Clean |
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O…
|
|
| GPF | P0A6D3 | 169.1 Da LogP -1.20 TPSA 106.9 | ✓ Ro5 | ✓ Clean |
C(C(=O)O)NCP(=O)(O)O
|
|
| GPJ | Q83E11 | 170.1 Da LogP -2.23 TPSA 111.4 | ✓ Ro5 | ✓ Clean |
C(C(=O)O)[NH2+]CP(=O)(O)O
|
|
| PEP | P9WPY5 | 168.0 Da LogP -0.31 TPSA 104.1 | ✓ Ro5 | ✓ Clean |
C=C(C(=O)O)OP(=O)(O)O
|
|
| RC1 | P0A6D3 | 406.2 Da LogP -1.40 TPSA 228.3 | 1 viol. | ✓ Clean |
C[C@@](C(=O)O)(O[C@@H]1CC(=C[C@H]([C@H]1O)OP(=O…
|
|
| S3P | P0A6D3 | 254.1 Da LogP -1.40 TPSA 144.5 | ✓ Ro5 | ✓ Clean |
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O
|
|
| SKM | P0A6D3 | 174.2 Da LogP -1.52 TPSA 98.0 | ✓ Ro5 | ✓ Clean |
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O
|
|
| SKP | P0A6D3 | 422.2 Da LogP -1.46 TPSA 237.6 | 1 viol. | ✓ Clean |
C[C@](C(=O)O)(O[C@@H]1CC(=C[C@H]([C@H]1O)OP(=O)…
|
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 |
|---|---|---|---|---|---|---|
| CHEMBL1627014 | P0A6D3 | 9.22 | 462.1 Da LogP -5.85 TPSA 240.4 | 1 viol. | ✓ Clean |
O=C([O-])C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O…
|
| CHEMBL1627015 | P0A6D3 | 8.40 | 480.1 Da LogP -5.55 TPSA 240.4 | 1 viol. | ✓ Clean |
O=C([O-])C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O…
|
| CHEMBL1627013 | P0A6D3 | 8.30 | 428.2 Da LogP -5.73 TPSA 231.2 | 1 viol. | ✓ Clean |
C[C@@](O[C@@H]1CC(C(=O)[O-])=C[C@@H](OP(=O)(O)O…
|
| CHEMBL1160691 | P0A6D3 | 7.84 | 221.1 Da LogP -0.12 TPSA 130.8 | ✓ Ro5 | ✓ Clean |
O=C(O)c1cc(C(O)P(=O)(O)O)c[nH]1
|
| SC1 | P0A6D3 | 7.82 | 406.2 Da LogP -1.40 TPSA 228.3 | 1 viol. | ✓ Clean |
C[C@](C(=O)O)(O[C@@H]1CC(=C[C@H]([C@H]1O)OP(=O)…
|
| CHEMBL1627010 | P0A6D3 | 7.50 | 498.1 Da LogP -5.25 TPSA 240.4 | 1 viol. | ✓ Clean |
O=C([O-])C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O…
|
| CHEMBL337302 | P0A6D3 | 7.00 | 300.3 Da LogP 2.43 TPSA 96.2 | ✓ Ro5 | Alert |
COc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1
|
| CHEMBL1627011 | P0A6D3 | 6.80 | 394.1 Da LogP -4.51 TPSA 210.9 | ✓ Ro5 | ✓ Clean |
O=C([O-])c1cc(OC(C(=O)O)P(=O)(O)O)cc(OP(=O)(O)O…
|
| CHEMBL313253 | P0A6D3 | 6.80 | 460.0 Da LogP -16.09 TPSA 219.4 | ✓ Ro5 | ✓ Clean |
O=C([O-])c1cc(OC(C(=O)[O-])P(=O)([O-])O)cc(OP(=…
|
| CHEMBL95406 | P0A6D3 | 6.30 | 184.1 Da LogP -1.62 TPSA 124.1 | ✓ Ro5 | ✓ Clean |
NN(CC(=O)O)CP(=O)(O)O
|
| CHEMBL98868 | P0A6D3 | 6.28 | 410.2 Da LogP -1.59 TPSA 256.4 | 1 viol. | ✓ Clean |
O=C(O)c1cc(OC(C(=O)O)P(=O)(O)O)c(O)c(C(O)(C(=O)…
|
| CHEMBL334500 | P0A6D3 | 6.19 | 325.4 Da LogP 3.56 TPSA 70.0 | ✓ Ro5 | Alert |
CCN(CC)c1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)cc1
|
| CHEMBL314675 | P0A6D3 | 6.11 | 358.0 Da LogP -6.93 TPSA 176.5 | ✓ Ro5 | ✓ Clean |
O=C(O)c1cc(OP(=O)([O-])O)cc(OP(=O)([O-])O)c1.[N…
|
| CHEMBL33426 | P0A6D3 | 6.00 | 390.1 Da LogP -13.07 TPSA 179.3 | ✓ Ro5 | ✓ Clean |
C=C(O[C@@H]1CC(C(=O)[O-])=C[C@@H](OP(=O)([O-])O…
|
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 |
|---|---|---|---|---|---|
| ZINC3870237 | 1.000 | 254.1 Da LogP -1.40 TPSA 144.5 | ✓ Ro5 | ✓ Clean |
O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1
|
| ZINC85783 | 0.756 | 297.3 Da LogP 2.78 TPSA 70.0 | ✓ Ro5 | Alert |
CN(C)c1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)cc1
|
| ZINC62957630 | 0.740 | 366.5 Da LogP 3.92 TPSA 53.0 | ✓ Ro5 | Alert |
CCN(CC)c1ccc(/C=C2\Oc3c(ccc(O)c3CN(C)C)C2=O)cc1
|
| ZINC12875038 | 0.667 | 312.3 Da LogP 3.33 TPSA 65.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C2\Oc3c(ccc(O)c3C)C2=O)c(OC)c1
|
| ZINC13487310 | 0.652 | 272.2 Da LogP 2.85 TPSA 66.8 | ✓ Ro5 | Alert |
O=C1/C(=C/c2ccc(F)cc2)Oc2c1ccc(O)c2O
|
| ZINC26461480 | 0.635 | 312.3 Da LogP 3.33 TPSA 65.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(OC)c(/C=C2\Oc3c(ccc(O)c3C)C2=O)c1
|
| ZINC14725429 | 0.630 | 286.2 Da LogP 2.13 TPSA 107.2 | ✓ Ro5 | Alert |
O=C1/C(=C/c2ccc(O)c(O)c2)Oc2c1ccc(O)c2O
|
| ZINC32501378 | 0.620 | 314.3 Da LogP 2.73 TPSA 85.2 | ✓ Ro5 | Alert |
COc1ccc(/C=C2\Oc3c(ccc(O)c3O)C2=O)cc1OC
|
| ZINC11869336 | 0.600 | 268.3 Da LogP 3.02 TPSA 55.8 | ✓ Ro5 | ✓ Clean |
COc1ccc2c(c1)O/C(=C\c1ccccc1O)C2=O
|
| ZINC4521601 | 0.600 | 205.0 Da LogP -1.15 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
O=P(O)(O)CNCP(=O)(O)O
|
| ZINC13653683 | 0.596 | 355.4 Da LogP 3.09 TPSA 68.2 | ✓ Ro5 | Alert |
COc1ccc(/C=C2\Oc3c(ccc(O)c3CN(C)C)C2=O)c(OC)c1
|
| ZINC36065969 | 0.596 | 355.4 Da LogP 3.09 TPSA 68.2 | ✓ Ro5 | Alert |
COc1ccc(/C=C2/Oc3c(ccc(O)c3CN(C)C)C2=O)c(OC)c1
|
| ZINC12876227 | 0.577 | 326.3 Da LogP 3.64 TPSA 54.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C2\Oc3c(ccc(OC)c3C)C2=O)c(OC)c1
|
| ZINC20624751 | 0.576 | 383.4 Da LogP 3.87 TPSA 68.2 | ✓ Ro5 | Alert |
CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1ccc(OC)cc1OC)C2=O
|
| ZINC20624352 | 0.574 | 337.4 Da LogP 4.16 TPSA 49.8 | ✓ Ro5 | Alert |
CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1ccc(C)cc1)C2=O
|
| ZINC36065975 | 0.574 | 337.4 Da LogP 4.16 TPSA 49.8 | ✓ Ro5 | Alert |
CCN(CC)Cc1c(O)ccc2c1O/C(=C/c1ccc(C)cc1)C2=O
|
| ZINC72238401 | 0.571 | 272.2 Da LogP 2.85 TPSA 66.8 | ✓ Ro5 | Alert |
O=C1/C(=C/c2ccccc2F)Oc2c1ccc(O)c2O
|
| ZINC13653789 | 0.569 | 355.4 Da LogP 3.09 TPSA 68.2 | ✓ Ro5 | Alert |
COc1ccc(OC)c(/C=C2\Oc3c(ccc(O)c3CN(C)C)C2=O)c1
|
| ZINC12879577 | 0.569 | 282.3 Da LogP 3.33 TPSA 55.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C2\Oc3c(ccc(O)c3C)C2=O)cc1
|
| ZINC12419920 | 0.566 | 298.3 Da LogP 3.03 TPSA 65.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C2\Oc3cc(O)ccc3C2=O)c(OC)c1
|
| ZINC2040417132 | 0.566 | 298.3 Da LogP 3.03 TPSA 65.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(C=C2Oc3cc(O)ccc3C2=O)c(OC)c1
|
| ZINC491271 | 0.566 | 298.3 Da LogP 3.03 TPSA 65.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C2/Oc3cc(O)ccc3C2=O)c(OC)c1
|
| ZINC20624374 | 0.564 | 357.8 Da LogP 4.50 TPSA 49.8 | ✓ Ro5 | Alert |
CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1ccc(Cl)cc1)C2=O
|
| ZINC20624628 | 0.564 | 341.4 Da LogP 3.99 TPSA 49.8 | ✓ Ro5 | Alert |
CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1ccc(F)cc1)C2=O
|
| ZINC20647292 | 0.564 | 402.3 Da LogP 4.61 TPSA 49.8 | ✓ Ro5 | Alert |
CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1ccc(Br)cc1)C2=O
|
| ZINC36065977 | 0.564 | 341.4 Da LogP 3.99 TPSA 49.8 | ✓ Ro5 | Alert |
CCN(CC)Cc1c(O)ccc2c1O/C(=C/c1ccc(F)cc1)C2=O
|
| ZINC36065978 | 0.564 | 357.8 Da LogP 4.50 TPSA 49.8 | ✓ Ro5 | Alert |
CCN(CC)Cc1c(O)ccc2c1O/C(=C/c1ccc(Cl)cc1)C2=O
|
| ZINC8990603 | 0.564 | 351.4 Da LogP 4.41 TPSA 49.8 | ✓ Ro5 | Alert |
CCc1ccc(/C=C2\Oc3c(ccc(O)c3CN(CC)CC)C2=O)cc1
|
| ZINC26439487 | 0.559 | 335.4 Da LogP 3.82 TPSA 60.7 | ✓ Ro5 | ✓ Clean |
COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(O)c3C)C1=O)cn2C
|
| ZINC8765524 | 0.559 | 335.4 Da LogP 3.82 TPSA 60.7 | ✓ Ro5 | ✓ Clean |
COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(O)c3C)C1=O)cn2C
|
| ZINC20624791 | 0.557 | 381.4 Da LogP 3.62 TPSA 68.2 | ✓ Ro5 | Alert |
COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCCC3)C2=O)c(OC)c1
|
| ZINC20646883 | 0.557 | 411.5 Da LogP 4.65 TPSA 68.2 | ✓ Ro5 | Alert |
CCCN(CCC)Cc1c(O)ccc2c1O/C(=C\c1ccc(OC)cc1OC)C2=O
|
| ZINC26439506 | 0.557 | 349.4 Da LogP 4.30 TPSA 60.7 | ✓ Ro5 | ✓ Clean |
CCn1cc(/C=C2\Oc3c(ccc(O)c3C)C2=O)c2cc(OC)ccc21
|
| ZINC8764920 | 0.557 | 349.4 Da LogP 4.30 TPSA 60.7 | ✓ Ro5 | ✓ Clean |
CCn1cc(/C=C2/Oc3c(ccc(O)c3C)C2=O)c2cc(OC)ccc21
|
| ZINC22625605 | 0.556 | 323.4 Da LogP 3.85 TPSA 49.8 | ✓ Ro5 | Alert |
CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1ccccc1)C2=O
|
| ZINC26461486 | 0.556 | 282.3 Da LogP 3.33 TPSA 55.8 | ✓ Ro5 | ✓ Clean |
COc1cccc(/C=C2\Oc3c(ccc(O)c3C)C2=O)c1
|
| ZINC2048532699 | 0.552 | 482.4 Da LogP 3.76 TPSA 205.0 | ✓ Ro5 | ✓ Clean |
O=C(O)c1cc(Oc2cc(C(=O)O)cc(C(=O)O)c2)cc(Oc2cc(C…
|
| ZINC299738170 | 0.551 | 268.3 Da LogP 3.02 TPSA 66.8 | ✓ Ro5 | ✓ Clean |
Cc1c(O)ccc2c1O/C(=C\c1ccc(O)cc1)C2=O
|
| ZINC20624578 | 0.550 | 383.4 Da LogP 3.87 TPSA 68.2 | ✓ Ro5 | Alert |
CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1cc(OC)ccc1OC)C2=O
|
| ZINC20517641 | 0.548 | 443.5 Da LogP 3.12 TPSA 86.7 | ✓ Ro5 | Alert |
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1ccc(OC)cc1OC)C…
|
| ZINC20646869 | 0.548 | 409.5 Da LogP 4.40 TPSA 68.2 | ✓ Ro5 | Alert |
COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCCCCC3)C2=O)c(OC…
|
| ZINC13811645 | 0.545 | 323.4 Da LogP 3.63 TPSA 49.8 | ✓ Ro5 | Alert |
CCc1ccc(/C=C2\Oc3c(ccc(O)c3CN(C)C)C2=O)cc1
|
| ZINC34481004 | 0.545 | 202.2 Da LogP -1.04 TPSA 87.0 | ✓ Ro5 | ✓ Clean |
CCOC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1
|
| ZINC20624349 | 0.544 | 353.4 Da LogP 3.86 TPSA 59.0 | ✓ Ro5 | Alert |
CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1ccc(OC)cc1)C2=O
|
| ZINC20663710 | 0.544 | 365.5 Da LogP 4.97 TPSA 49.8 | ✓ Ro5 | Alert |
CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1ccc(C(C)C)cc1)C2=O
|
| ZINC36065989 | 0.544 | 353.4 Da LogP 3.86 TPSA 59.0 | ✓ Ro5 | Alert |
CCN(CC)Cc1c(O)ccc2c1O/C(=C/c1ccc(OC)cc1)C2=O
|
| ZINC22575532 | 0.540 | 424.5 Da LogP 3.16 TPSA 71.5 | ✓ Ro5 | Alert |
CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccc(OC)cc2OC)C3=O…
|
| ZINC22625745 | 0.540 | 397.4 Da LogP 2.86 TPSA 77.5 | ✓ Ro5 | Alert |
COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCOCC3)C2=O)c(OC)…
|
| ZINC23078065 | 0.540 | 410.5 Da LogP 2.77 TPSA 71.5 | ✓ Ro5 | Alert |
COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(C)CC3)C2=O)c(…
|
| ZINC72238404 | 0.538 | 272.2 Da LogP 2.85 TPSA 66.8 | ✓ Ro5 | Alert |
O=C1/C(=C/c2cccc(F)c2)Oc2c1ccc(O)c2O
|
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.