Amino acids
397
Annotations
10
Features
23
PDB binders
31
Druggability
0.915
Overview
Basic information about this protein and its source genome.
- Accession
- KP13_00391
- Gene
- tyrB AHE46871.1
- Status
- annotated
- Amino acids
- 397
- Structure source
- AlphaFold + ColabFold
EC
GO
GO:0030170 Binding to pyridoxal 5' phosphate, 3-hydroxy-5-(hydroxymethyl)-2-methyl4-pyridine carboxaldehyde 5' phosphate, the biologically active form of vitamin B6.
GO:0008483 Catalysis of the transfer of an amino group to an acceptor, usually a 2-oxo acid.
GO:0006520 The chemical reactions and pathways involving amino acids, carboxylic acids containing one or more amino groups.
GO:0009058 A cellular process consisting of the biochemical pathways by which a living organism synthesizes chemical substances. This typically represents the energy-requiring part of metabolism in which simpler substances are transformed into more complex ones.
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:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
Target profile
Computed evidence for target prioritization.
- Human off-target
- hit
- Human identity (%)
- 41.026
- Human E-value
- 9.53e-100
- Gut microbiome off-target
- hit
- Essential (DEG)
- Y
- DEG identity (%)
- 84.383
- DEG E-value
- 0.0
- Localization
- Cytoplasmic
- ColabFold pLDDT
- 96.73
Selected Druggability evidence
AlphaFold / UniProt modelSelected 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
0.915
P2Rank
0.907
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
159 / 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
9 GO
Enzyme Commission (EC)
1Gene Ontology (GO)
9- GO:0030170 Binding to pyridoxal 5' phosphate, 3-hydroxy-5-(hydroxymethyl)-2-methyl4-pyridine carboxaldehyde 5' phosphate, the biologically active form of vitamin B6.
- GO:0008483 Catalysis of the transfer of an amino group to an acceptor, usually a 2-oxo acid.
- GO:0006520 The chemical reactions and pathways involving amino acids, carboxylic acids containing one or more amino groups.
- GO:0009058 A cellular process consisting of the biochemical pathways by which a living organism synthesizes chemical substances. This typically represents the energy-requiring part of metabolism in which simpler substances are transformed into more complex ones.
- 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:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
- GO:0042802 Binding to an identical protein or proteins.
- GO:0004838 Catalysis of the reaction: L-tyrosine + 2-oxoglutarate = 3-(4-hydroxyphenyl)pyruvate + L-glutamate.
- GO:0033585 OBSOLETE. The chemical reactions and pathways resulting in the formation of L-phenylalanine from other compounds, including chorismate, via the intermediate phenylpyruvate.
Sequence Features
Domain/signature hits from InterPro and related databases.
23 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 29 | 395 | CDD | cd00609 | AAT_like |
| 176 | 195 | PRINTS | PR00799 | Aspartate aminotransferase signature |
| 176 | 195 | InterPro | IPR000796 | Aspartate/other aminotransferase |
| 207 | 219 | PRINTS | PR00799 | Aspartate aminotransferase signature |
| 207 | 219 | InterPro | IPR000796 | Aspartate/other aminotransferase |
| 274 | 299 | PRINTS | PR00799 | Aspartate aminotransferase signature |
| 274 | 299 | InterPro | IPR000796 | Aspartate/other aminotransferase |
| 342 | 360 | PRINTS | PR00799 | Aspartate aminotransferase signature |
| 342 | 360 | InterPro | IPR000796 | Aspartate/other aminotransferase |
| 27 | 392 | Pfam | PF00155 | Aminotransferase class I and II |
| 27 | 392 | InterPro | IPR004839 | Aminotransferase, class I/classII |
| 1 | 396 | PANTHER | PTHR11879 | ASPARTATE AMINOTRANSFERASE |
| 1 | 396 | InterPro | IPR000796 | Aspartate/other aminotransferase |
| 11 | 392 | Gene3D | G3DSA:3.90.1150.10 | Aspartate Aminotransferase, domain 1 |
| 11 | 392 | InterPro | IPR015422 | Pyridoxal phosphate-dependent transferase, small domain |
| 244 | 257 | ProSitePatterns | PS00105 | Aminotransferases class-I pyridoxal-phosphate attachment site. |
| 244 | 257 | InterPro | IPR004838 | Aminotransferases, class-I, pyridoxal-phosphate-binding site |
| 61 | 301 | FunFam | G3DSA:3.40.640.10:FF:000015 | Aspartate aminotransferase |
| 1 | 396 | SUPERFAMILY | SSF53383 | PLP-dependent transferases |
| 1 | 396 | InterPro | IPR015424 | Pyridoxal phosphate-dependent transferase |
| 60 | 301 | Gene3D | G3DSA:3.40.640.10 | - |
| 60 | 301 | InterPro | IPR015421 | Pyridoxal phosphate-dependent transferase, major domain |
| 289 | 393 | FunFam | G3DSA:3.90.1150.10:FF:000001 | Aspartate aminotransferase |
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
0 + 2Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.
| Entry | Method | Resolution | Chain | Coverage | Links | Status |
|---|---|---|---|---|---|---|
|
AlphaFold
AF_A0A0H3GKZ3
|
AlphaFold | — | — | full sequence | — | Viewing |
|
ColabFold
KP13_00391
|
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 |
|---|---|---|---|---|---|---|---|
| 2 | 0.915 |
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 | 18.84 | 0.831 | ||||||
| 2 | 10.93 | 0.587 | ||||||
| 3 | 2.2 | 0.053 | ||||||
| 4 | 1.62 | 0.026 |
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 |
|---|---|---|---|---|---|---|---|
| 2 | 0.726 |
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 | 16.36 | 0.777 | ||||||
| 2 | 11.79 | 0.625 | ||||||
| 3 | 2.55 | 0.072 | ||||||
| 4 | 1.44 | 0.019 |
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.
81 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 |
|---|---|---|---|---|---|---|
| 0A0 | P00509 | 147.1 Da LogP -0.74 TPSA 100.6 | ✓ Ro5 | ✓ Clean |
C[C@](CC(=O)O)(C(=O)O)N
|
|
| 3QP | P00509 | 361.2 Da LogP 0.66 TPSA 173.9 | ✓ Ro5 | ✓ Clean |
Cc1ccc(c(c1O)/C=N/[C@@H](CC(=O)O)C(=O)O)COP(=O)…
|
|
| 77E | P00509 | 348.3 Da LogP 0.83 TPSA 163.2 | ✓ Ro5 | ✓ Clean |
Cc1c(c(c(cn1)COP(=O)(O)O)CC[C@H](CCC(=O)O)N)O
|
|
| AKG | P00509 | 146.1 Da LogP -0.50 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
C(CC(=O)O)C(=O)C(=O)O
|
|
| GUA | P00509 | 132.1 Da LogP 0.33 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
C(CC(=O)O)CC(=O)O
|
|
| HCI | P00509 | 150.2 Da LogP 1.70 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)CCC(=O)O
|
|
| IOP | P00509 | 189.2 Da LogP 2.19 TPSA 53.1 | ✓ Ro5 | ✓ Clean |
c1ccc2c(c1)c(c[nH]2)CCC(=O)O
|
|
| IVA | P00509 | 102.1 Da LogP 1.12 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CC(C)CC(=O)O
|
|
| KET | C7E5X4 | 363.2 Da LogP -0.53 TPSA 188.1 | ✓ Ro5 | ✓ Clean |
Cc1c(c(c(c[nH+]1)COP(=O)(O)O)C=NC(CC(=O)O)C(=O)…
|
|
| KYN | P05202 | 208.2 Da LogP 0.25 TPSA 106.4 | ✓ Ro5 | ✓ Clean |
c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N
|
|
| LMR | C7E5X4 | 134.1 Da LogP -1.09 TPSA 94.8 | ✓ Ro5 | ✓ Clean |
C([C@@H](C(=O)O)O)C(=O)O
|
|
| MAE | P00509 | 116.1 Da LogP -0.29 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
C(=C/C(=O)O)/C(=O)O
|
|
| MPL | P00509 | 262.2 Da LogP -0.05 TPSA 107.9 | ✓ Ro5 | ✓ Clean |
Cc1c(c(c(c[n+]1C)COP(=O)(O)O)C=O)O
|
|
| NOP | P00509 | 263.1 Da LogP -0.24 TPSA 131.0 | ✓ Ro5 | ✓ Clean |
Cc1c(c(c(c[n+]1[O-])COP(=O)(O)O)C=O)O
|
|
| NPL | P00509 | 263.2 Da LogP -0.41 TPSA 116.9 | ✓ Ro5 | ✓ Clean |
Cc1c(c(c(c[n+]1C)COP(=O)(O)O)CN)O
|
|
| OAA | P05202 | 131.1 Da LogP -2.22 TPSA 94.5 | ✓ Ro5 | ✓ Clean |
C(C(=O)C(=O)O)C(=O)[O-]
|
|
| PDG | P00509 | 378.3 Da LogP 0.11 TPSA 186.5 | 1 viol. | ✓ Clean |
Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](CCC(=O)O)C(=O)…
|
|
| PGU | P00509 | 378.3 Da LogP 0.11 TPSA 186.5 | 1 viol. | ✓ Clean |
Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCC(=O)O)C(=O…
|
|
| PJ7 | D3H0F7 | 127.1 Da LogP 0.56 TPSA 76.5 | ✓ Ro5 | ✓ Clean |
c1c(coc1C(=O)O)N
|
|
| PL6 | P00509 | 376.3 Da LogP 0.44 TPSA 186.8 | ✓ Ro5 | ✓ Clean |
Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@@H](CCC(=O)O)C…
|
|
| PLA | P00509 | 378.3 Da LogP 0.11 TPSA 186.5 | 1 viol. | ✓ Clean |
Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@](C)(CC(=O)O)C(=…
|
|
| PLR | P04693 | 233.2 Da LogP 1.01 TPSA 99.9 | ✓ Ro5 | ✓ Clean |
Cc1c(cnc(c1O)C)COP(=O)(O)O
|
|
| PMG | P00509 | 392.3 Da LogP 0.50 TPSA 186.5 | 1 viol. | ✓ Clean |
Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@](C)(CCC(=O)O)C(…
|
|
| PMP | P00509 | 248.2 Da LogP 0.16 TPSA 125.9 | ✓ Ro5 | ✓ Clean |
Cc1c(c(c(cn1)COP(=O)(O)O)CN)O
|
|
| PP3 | P00509 | 320.2 Da LogP 0.27 TPSA 149.2 | ✓ Ro5 | ✓ Clean |
Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](C)C(=O)O)O
|
|
| PPD | P00509 | 364.2 Da LogP -0.28 TPSA 186.5 | 1 viol. | ✓ Clean |
Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CC(=O)O)C(=O)…
|
|
| PSZ | P00509 | 374.3 Da LogP 2.08 TPSA 149.2 | ✓ Ro5 | ✓ Clean |
Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cc(sc2)C(=O)O)O
|
|
| PY4 | P00509 | 334.3 Da LogP 0.66 TPSA 149.2 | ✓ Ro5 | ✓ Clean |
CC[C@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
|
|
| PY5 | P00509 | 348.3 Da LogP 1.05 TPSA 149.2 | ✓ Ro5 | ✓ Clean |
CCC[C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
|
|
| PY6 | P00509 | 362.3 Da LogP 1.44 TPSA 149.2 | ✓ Ro5 | ✓ Clean |
CCCC[C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
|
|
| SIN | P00509 | 118.1 Da LogP -0.06 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
C(CC(=O)O)C(=O)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).
No ChEMBL hits found through similar proteins.
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 |
|---|---|---|---|---|---|
| ZINC1532708 | 1.000 | 248.2 Da LogP 0.16 TPSA 125.9 | ✓ Ro5 | ✓ Clean |
Cc1ncc(COP(=O)(O)O)c(CN)c1O
|
| ZINC895186 | 1.000 | 208.2 Da LogP 0.25 TPSA 106.4 | ✓ Ro5 | ✓ Clean |
Nc1ccccc1C(=O)C[C@H](N)C(=O)O
|
| ZINC901103 | 1.000 | 208.2 Da LogP 0.25 TPSA 106.4 | ✓ Ro5 | ✓ Clean |
Nc1ccccc1C(=O)C[C@@H](N)C(=O)O
|
| ZINC57378 | 0.818 | 203.2 Da LogP 2.58 TPSA 53.1 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCc1c[nH]c2ccccc12
|
| ZINC406914 | 0.800 | 222.2 Da LogP 1.72 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCc1ccc(CCC(=O)O)cc1
|
| ZINC2566960 | 0.794 | 231.3 Da LogP 3.36 TPSA 53.1 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCc1c[nH]c2ccccc12
|
| ZINC37632578 | 0.794 | 217.3 Da LogP 2.97 TPSA 53.1 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCc1c[nH]c2ccccc12
|
| ZINC37632580 | 0.794 | 245.3 Da LogP 3.75 TPSA 53.1 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCc1c[nH]c2ccccc12
|
| ZINC1703342 | 0.786 | 202.2 Da LogP 1.07 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCC(=O)CCCC(=O)O
|
| ZINC1529497 | 0.769 | 230.3 Da LogP 3.06 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCC(=O)O
|
| ZINC1531045 | 0.769 | 202.2 Da LogP 2.28 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCC(=O)O
|
| ZINC1532705 | 0.769 | 249.2 Da LogP 0.20 TPSA 120.1 | ✓ Ro5 | ✓ Clean |
Cc1ncc(COP(=O)(O)O)c(CO)c1O
|
| ZINC1593115 | 0.769 | 216.3 Da LogP 2.67 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCC(=O)O
|
| ZINC1700020 | 0.769 | 244.3 Da LogP 3.45 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCCC(=O)O
|
| ZINC3860440 | 0.769 | 258.4 Da LogP 3.84 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCCCC(=O)O
|
| ZINC3861298 | 0.769 | 286.4 Da LogP 4.62 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCCCCCC(=O)O
|
| ZINC5113062 | 0.769 | 272.4 Da LogP 4.23 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCCCCC(=O)O
|
| ZINC9998612 | 0.750 | 226.3 Da LogP 3.37 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)CCc1ccc(-c2ccccc2)cc1
|
| ZINC517260 | 0.743 | 249.3 Da LogP 3.98 TPSA 32.9 | ✓ Ro5 | ✓ Clean |
O=C(CCc1c[nH]c2ccccc12)c1ccccc1
|
| ZINC2163727 | 0.739 | 222.2 Da LogP 1.72 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCc1cccc(CCC(=O)O)c1
|
| ZINC82292866 | 0.730 | 232.3 Da LogP 1.77 TPSA 65.1 | ✓ Ro5 | ✓ Clean |
O=C(O)CCNCCc1c[nH]c2ccccc12
|
| ZINC1673354 | 0.727 | 238.3 Da LogP 3.82 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
O=C(CCc1ccccc1)CCc1ccccc1
|
| ZINC1693912 | 0.727 | 266.3 Da LogP 3.39 TPSA 34.1 | ✓ Ro5 | Alert |
O=C(CCc1ccccc1)C(=O)CCc1ccccc1
|
| ZINC79036547 | 0.719 | 209.2 Da LogP 0.38 TPSA 100.6 | ✓ Ro5 | ✓ Clean |
N[C@H](CC(=O)c1ccccc1O)C(=O)O
|
| ZINC5423113 | 0.711 | 246.3 Da LogP 1.30 TPSA 82.2 | ✓ Ro5 | ✓ Clean |
O=C(O)CNC(=O)CCc1c[nH]c2ccccc12
|
| ZINC489727 | 0.694 | 288.4 Da LogP 4.46 TPSA 48.6 | ✓ Ro5 | ✓ Clean |
O=C(CCc1c[nH]c2ccccc12)c1c[nH]c2ccccc12
|
| ZINC1656021 | 0.692 | 233.2 Da LogP 1.01 TPSA 99.9 | ✓ Ro5 | ✓ Clean |
Cc1ncc(COP(=O)(O)O)c(C)c1O
|
| ZINC247409588 | 0.692 | 220.3 Da LogP 2.44 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCC(=O)CCc1ccccc1
|
| ZINC2557704 | 0.692 | 260.3 Da LogP 1.69 TPSA 82.2 | ✓ Ro5 | ✓ Clean |
O=C(O)CCC(=O)NCCc1c[nH]c2ccccc12
|
| ZINC3074815 | 0.688 | 230.3 Da LogP 1.85 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCC(=O)CCCC(=O)O
|
| ZINC3292662 | 0.684 | 264.3 Da LogP 3.74 TPSA 44.9 | ✓ Ro5 | ✓ Clean |
O=C(CCc1c[nH]c2ccccc12)Nc1ccccc1
|
| ZINC3598350 | 0.684 | 278.4 Da LogP 3.42 TPSA 44.9 | ✓ Ro5 | ✓ Clean |
O=C(CCc1c[nH]c2ccccc12)NCc1ccccc1
|
| ZINC1558609 | 0.680 | 248.4 Da LogP 4.43 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCc1ccccc1
|
| ZINC2510086 | 0.680 | 262.4 Da LogP 4.82 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCc1ccccc1
|
| ZINC2575483 | 0.680 | 206.3 Da LogP 3.26 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCc1ccccc1
|
| ZINC2575484 | 0.680 | 220.3 Da LogP 3.65 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCc1ccccc1
|
| ZINC2575485 | 0.680 | 234.3 Da LogP 4.04 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCc1ccccc1
|
| ZINC12296361 | 0.676 | 402.5 Da LogP 3.45 TPSA 89.8 | ✓ Ro5 | ✓ Clean |
O=C(CCc1c[nH]c2ccccc12)NCCNC(=O)CCc1c[nH]c2cccc…
|
| ZINC12929591 | 0.676 | 216.3 Da LogP 2.19 TPSA 36.1 | ✓ Ro5 | ✓ Clean |
CN(C)C(=O)CCc1c[nH]c2ccccc12
|
| ZINC1612528 | 0.676 | 265.3 Da LogP 3.69 TPSA 53.1 | ✓ Ro5 | ✓ Clean |
O=C(CCc1c[nH]c2ccccc12)c1ccccc1O
|
| ZINC260126 | 0.676 | 203.2 Da LogP 2.27 TPSA 42.1 | ✓ Ro5 | ✓ Clean |
COC(=O)CCc1c[nH]c2ccccc12
|
| ZINC5392428 | 0.676 | 202.3 Da LogP 1.85 TPSA 44.9 | ✓ Ro5 | ✓ Clean |
CNC(=O)CCc1c[nH]c2ccccc12
|
| ZINC11962728 | 0.667 | 242.3 Da LogP 3.50 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
O=C(O)CCc1ccc(Oc2ccccc2)cc1
|
| ZINC198892019 | 0.667 | 236.3 Da LogP 0.73 TPSA 95.4 | ✓ Ro5 | ✓ Clean |
CCOC(=O)[C@@H](N)CC(=O)c1ccccc1N
|
| ZINC2508031 | 0.667 | 230.3 Da LogP 1.85 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCC(=O)CCCCC(=O)O
|
| ZINC32104 | 0.667 | 202.3 Da LogP 1.98 TPSA 58.9 | ✓ Ro5 | ✓ Clean |
NC(=O)CCCc1c[nH]c2ccccc12
|
| ZINC49820418 | 0.667 | 226.3 Da LogP 3.37 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)CCc1cccc(-c2ccccc2)c1
|
| ZINC71773889 | 0.667 | 206.1 Da LogP -1.77 TPSA 132.1 | ✓ Ro5 | ✓ Clean |
O=C(C[C@H](O)C(=O)O)C[C@H](O)C(=O)O
|
| ZINC71773890 | 0.667 | 206.1 Da LogP -1.77 TPSA 132.1 | ✓ Ro5 | ✓ Clean |
O=C(C[C@H](O)C(=O)O)C[C@@H](O)C(=O)O
|
| ZINC71773891 | 0.667 | 206.1 Da LogP -1.77 TPSA 132.1 | ✓ Ro5 | ✓ Clean |
O=C(C[C@@H](O)C(=O)O)C[C@@H](O)C(=O)O
|
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.