Amino acids
383
Annotations
5
Features
15
PDB binders
13
Druggability
0.853
Overview
Basic information about this protein and its source genome.
- Accession
- PA2382
- Gene
- lldA PA2382
- Status
- annotated
- Amino acids
- 383
- Structure source
- AlphaFold
GO
GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0010181 Binding to flavin mono nucleotide. Flavin mono nucleotide (FMN) is the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes.
GO:0004459 Catalysis of the reaction: (S)-lactate + NAD+ = pyruvate + NADH + H+.
GO:0009060 The enzymatic release of energy from inorganic and organic compounds (especially carbohydrates and fats) which requires oxygen as the terminal electron acceptor.
GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
Target profile
Computed evidence for target prioritization.
- Human off-target
- hit
- Human identity (%)
- 35.657
- Human E-value
- 1.17e-78
- 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
0.853
Sequence
Primary amino-acid sequence viewer.
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
5 GO
Gene Ontology (GO)
5- GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
- GO:0010181 Binding to flavin mono nucleotide. Flavin mono nucleotide (FMN) is the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes.
- GO:0004459 Catalysis of the reaction: (S)-lactate + NAD+ = pyruvate + NADH + H+.
- GO:0009060 The enzymatic release of energy from inorganic and organic compounds (especially carbohydrates and fats) which requires oxygen as the terminal electron acceptor.
- GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
Sequence Features
Domain/signature hits from InterPro and related databases.
15 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 1 | 380 | PIRSF | PIRSF000138 | Al-hdrx_acd_dh |
| 1 | 380 | InterPro | IPR012133 | Alpha-hydroxy acid dehydrogenase, FMN-dependent |
| 8 | 373 | CDD | cd02809 | alpha_hydroxyacid_oxid_FMN |
| 8 | 373 | InterPro | IPR012133 | Alpha-hydroxy acid dehydrogenase, FMN-dependent |
| 3 | 379 | Gene3D | G3DSA:3.20.20.70 | Aldolase class I |
| 3 | 379 | InterPro | IPR013785 | Aldolase-type TIM barrel |
| 1 | 381 | ProSiteProfiles | PS51349 | FMN-dependent alpha-hydroxy acid dehydrogenase domain profile. |
| 1 | 381 | InterPro | IPR037396 | FMN hydroxy acid dehydrogenase domain |
| 3 | 380 | FunFam | G3DSA:3.20.20.70:FF:000029 | L-lactate dehydrogenase |
| 3 | 374 | PANTHER | PTHR10578 | S -2-HYDROXY-ACID OXIDASE-RELATED |
| 14 | 376 | Pfam | PF01070 | FMN-dependent dehydrogenase |
| 14 | 376 | InterPro | IPR000262 | FMN-dependent dehydrogenase |
| 4 | 376 | SUPERFAMILY | SSF51395 | FMN-linked oxidoreductases |
| 274 | 280 | ProSitePatterns | PS00557 | FMN-dependent alpha-hydroxy acid dehydrogenases active site. |
| 274 | 280 | InterPro | IPR008259 | FMN-dependent alpha-hydroxy acid dehydrogenase, active site |
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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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
PA2382
|
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 |
|---|---|---|---|---|---|---|---|
| 2 | 0.853 | ||||||
| 9 | 0.638 | ||||||
| 4 | 0.517 | ||||||
| 1 | 0.303 |
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.
163 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 |
|---|---|---|---|---|---|---|
| 3IL | P20932 | 205.2 Da LogP 1.16 TPSA 73.3 | ✓ Ro5 | ✓ Clean |
c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)O
|
|
| C7C | Q9UJM8 | 271.7 Da LogP 1.71 TPSA 65.9 | ✓ Ro5 | ✓ Clean |
c1cc(ccc1Sc2c(nns2)C(=O)[O-])Cl
|
|
| DHP | P05414 | 253.3 Da LogP 2.99 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCC1=C(C(=O)NC1=O)O
|
|
| FNR | Q9UJM8 | 458.4 Da LogP -0.93 TPSA 208.4 | 1 viol. | ✓ Clean |
Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C…
|
|
| GLV | Q9UJM8 | 74.0 Da LogP -0.73 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
C(=O)C(=O)O
|
|
| GOA | Q9UJM8 | 76.1 Da LogP -0.94 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
C(C(=O)O)O
|
|
| HOC | P20932 | 160.2 Da LogP 1.40 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCCCCC[C@@H](C(=O)O)O
|
|
| HST | P05414 | 299.4 Da LogP 4.12 TPSA 78.9 | ✓ Ro5 | ✓ Clean |
CCCCCC(CCCCC)Sc1c(nn[nH]1)C(=O)O
|
|
| LMT | P20932 | 510.6 Da LogP -0.45 TPSA 178.5 | 3 viol. | ✓ Clean |
CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1…
|
|
| SL7 | Q9UJM8 | 394.4 Da LogP 2.69 TPSA 140.4 | ✓ Ro5 | Alert |
CN(C)c1nc(on1)c2cccc(c2O)CNc3ccc4c(c3)c([nH]n4)…
|
|
| SLG | Q9UJM8 | 471.3 Da LogP 6.25 TPSA 73.4 | 1 viol. | ✓ Clean |
CN(Cc1ccc(cc1c2ccc(c(c2)Cl)C(=O)O)F)C(=O)c3cc4c…
|
|
| SLJ | Q9UJM8 | 340.4 Da LogP 3.08 TPSA 91.3 | ✓ Ro5 | ✓ Clean |
CCCOc1c(cccn1)CN(C)c2ccc3c(c2)c([nH]n3)C(=O)O
|
|
| YOJ | Q9UJM8 | 733.7 Da LogP 5.44 TPSA 216.3 | 3 viol. | ✓ Clean |
c1cc(ccc1c2cc(ccc2F)c3c(c(n(n3)c4nc(cs4)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).
| Ligand | UniProt (homolog) | pchembl | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|---|
| CHEMBL6034149 | Q9UJM8 | 9.52 | 339.7 Da LogP 3.35 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2cccc(Cl)c2)cc1
|
| CHEMBL6006896 | Q9UJM8 | 9.40 | 339.7 Da LogP 3.35 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2ccc(Cl)cc2)cc1
|
| CHEMBL4855986 | Q9UJM8 | 9.05 | 733.7 Da LogP 5.44 TPSA 216.3 | 3 viol. | ✓ Clean |
NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4cccc(Oc5[nH]…
|
| CHEMBL5760531 | Q9UJM8 | 9.00 | 323.3 Da LogP 2.83 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2ccc(F)cc2)c1
|
| CHEMBL5777465 | Q9UJM8 | 9.00 | 323.3 Da LogP 2.83 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2cccc(F)c2)cc1
|
| CHEMBL5782154 | Q9UJM8 | 9.00 | 345.3 Da LogP 2.57 TPSA 116.8 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2cccc3[nH]ncc23)c1
|
| CHEMBL5801102 | Q9UJM8 | 9.00 | 348.3 Da LogP 2.71 TPSA 111.9 | ✓ Ro5 | ✓ Clean |
N#Cc1ccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2F)cc1
|
| CHEMBL5838689 | Q9UJM8 | 9.00 | 309.3 Da LogP 1.43 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
Cn1cc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2)cn1
|
| CHEMBL5839087 | Q9UJM8 | 9.00 | 323.3 Da LogP 2.83 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2ccccc2)c(F)c1
|
| CHEMBL5846042 | Q9UJM8 | 9.00 | 320.3 Da LogP 2.40 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
Cc1cc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2)ccn1
|
| CHEMBL5850203 | Q9UJM8 | 9.00 | 339.7 Da LogP 3.35 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2cccc(Cl)c2)c1
|
| CHEMBL5854222 | Q9UJM8 | 9.00 | 320.3 Da LogP 2.40 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
Cc1ccc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2)cn1
|
| CHEMBL5864315 | Q9UJM8 | 9.00 | 345.3 Da LogP 2.57 TPSA 116.8 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2ccc3[nH]ncc3c2)c1
|
| CHEMBL5952776 | Q9UJM8 | 9.00 | 323.3 Da LogP 2.83 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(F)c(C#Cc2ccccc2)c1
|
| CHEMBL5954178 | Q9UJM8 | 9.00 | 336.3 Da LogP 1.39 TPSA 110.1 | ✓ Ro5 | ✓ Clean |
Cn1ccc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2)cc1=O
|
| CHEMBL5959206 | Q9UJM8 | 9.00 | 345.3 Da LogP 2.57 TPSA 116.8 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2ccc3[nH]ncc3c2)cc1
|
| CHEMBL5968915 | Q9UJM8 | 9.00 | 348.3 Da LogP 2.71 TPSA 111.9 | ✓ Ro5 | ✓ Clean |
N#Cc1cccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2F)c1
|
| CHEMBL5973858 | Q9UJM8 | 9.00 | 345.3 Da LogP 2.57 TPSA 116.8 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2ccc3cn[nH]c3c2)c1
|
| CHEMBL5985259 | Q9UJM8 | 9.00 | 348.3 Da LogP 2.71 TPSA 111.9 | ✓ Ro5 | ✓ Clean |
N#Cc1ccc(C#Cc2cc(Oc3[nH]nnc3C(=O)O)ccc2F)cc1
|
| CHEMBL5994255 | Q9UJM8 | 9.00 | 319.3 Da LogP 3.00 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
Cc1ccc(Oc2[nH]nnc2C(=O)O)cc1C#Cc1ccccc1
|
| CHEMBL6006430 | Q9UJM8 | 9.00 | 323.3 Da LogP 2.83 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2ccc(F)cc2)cc1
|
| CHEMBL4861379 | Q9UJM8 | 8.96 | 749.8 Da LogP 5.80 TPSA 207.0 | 3 viol. | ✓ Clean |
NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(Sc5nn[nH…
|
| CHEMBL5753348 | Q9UJM8 | 8.70 | 401.4 Da LogP 2.24 TPSA 122.2 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1cccc(C#Cc2cc(Oc3[nH]nnc3C(=O)O)ccc2…
|
| CHEMBL5755685 | Q9UJM8 | 8.70 | 339.7 Da LogP 3.35 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2ccc(Cl)cc2)c1
|
| CHEMBL5756785 | Q9UJM8 | 8.70 | 312.3 Da LogP 2.15 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2nccs2)c1
|
| CHEMBL5757823 | Q9UJM8 | 8.70 | 345.3 Da LogP 2.57 TPSA 116.8 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2ccc3cn[nH]c3c2)cc1
|
| CHEMBL5806146 | Q9UJM8 | 8.70 | 359.3 Da LogP 2.58 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
Cn1ncc2cccc(C#Cc3ccc(Oc4[nH]nnc4C(=O)O)cc3)c21
|
| CHEMBL5814643 | Q9UJM8 | 8.70 | 359.3 Da LogP 2.58 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
Cn1ncc2ccc(C#Cc3cccc(Oc4[nH]nnc4C(=O)O)c3)cc21
|
| CHEMBL5823871 | Q9UJM8 | 8.70 | 323.3 Da LogP 2.83 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cc(F)cc(C#Cc2ccccc2)c1
|
| CHEMBL5835259 | Q9UJM8 | 8.70 | 359.3 Da LogP 2.58 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
Cn1ncc2cc(C#Cc3cccc(Oc4[nH]nnc4C(=O)O)c3)ccc21
|
| CHEMBL5839502 | Q9UJM8 | 8.70 | 323.3 Da LogP 2.83 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2cccc(F)c2)c1
|
| CHEMBL5844750 | Q9UJM8 | 8.70 | 359.3 Da LogP 2.58 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
Cn1ncc2cc(C#Cc3ccc(Oc4[nH]nnc4C(=O)O)cc3)ccc21
|
| CHEMBL5854368 | Q9UJM8 | 8.70 | 359.3 Da LogP 2.58 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
Cn1ncc2ccc(C#Cc3ccc(Oc4[nH]nnc4C(=O)O)cc3)cc21
|
| CHEMBL5920613 | Q9UJM8 | 8.70 | 359.3 Da LogP 2.58 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
Cn1ncc2cccc(C#Cc3cccc(Oc4[nH]nnc4C(=O)O)c3)c21
|
| CHEMBL5941699 | Q9UJM8 | 8.70 | 359.3 Da LogP 2.58 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
Cn1ncc2c(C#Cc3cccc(Oc4[nH]nnc4C(=O)O)c3)cccc21
|
| CHEMBL5947976 | Q9UJM8 | 8.70 | 373.3 Da LogP 3.71 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C(F)(F)F)c(C#Cc2ccccc2)c1
|
| CHEMBL5962104 | Q9UJM8 | 8.70 | 348.3 Da LogP 2.71 TPSA 111.9 | ✓ Ro5 | ✓ Clean |
N#Cc1cccc(C#Cc2cc(Oc3[nH]nnc3C(=O)O)ccc2F)c1
|
| CHEMBL5978848 | Q9UJM8 | 8.70 | 281.3 Da LogP 2.99 TPSA 69.3 | ✓ Ro5 | ✓ Clean |
c1cc(Oc2cnn[nH]2)cc(-c2ccc3c(c2)OCO3)c1
|
| CHEMBL5984508 | Q9UJM8 | 8.70 | 345.3 Da LogP 2.57 TPSA 116.8 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2cccc3[nH]ncc23)cc1
|
| CHEMBL6001061 | Q9UJM8 | 8.70 | 348.3 Da LogP 2.71 TPSA 111.9 | ✓ Ro5 | ✓ Clean |
N#Cc1cccc(C#Cc2cc(F)cc(Oc3[nH]nnc3C(=O)O)c2)c1
|
| CHEMBL6002960 | Q9UJM8 | 8.70 | 401.4 Da LogP 2.24 TPSA 122.2 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1cccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2…
|
| CHEMBL6033494 | Q9UJM8 | 8.70 | 401.4 Da LogP 2.24 TPSA 122.2 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1ccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2F…
|
| CHEMBL6037542 | Q9UJM8 | 8.70 | 401.4 Da LogP 2.24 TPSA 122.2 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1ccc(C#Cc2cc(Oc3[nH]nnc3C(=O)O)ccc2F…
|
| CHEMBL6046125 | Q9UJM8 | 8.70 | 336.3 Da LogP 1.39 TPSA 110.1 | ✓ Ro5 | ✓ Clean |
Cn1ccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)cc1=O
|
| CHEMBL6051541 | Q9UJM8 | 8.70 | 335.3 Da LogP 2.70 TPSA 97.3 | ✓ Ro5 | ✓ Clean |
COc1cccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)c1
|
| CHEMBL6055355 | Q9UJM8 | 8.70 | 336.3 Da LogP 1.39 TPSA 110.1 | ✓ Ro5 | ✓ Clean |
Cn1cc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)ccc1=O
|
| CHEMBL5743261 | Q9UJM8 | 8.52 | 306.3 Da LogP 2.09 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2ccncc2)c1
|
| CHEMBL5750950 | Q9UJM8 | 8.52 | 359.3 Da LogP 2.58 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
Cn1ncc2c(C#Cc3ccc(Oc4[nH]nnc4C(=O)O)cc3)cccc21
|
| CHEMBL5751458 | Q9UJM8 | 8.52 | 367.3 Da LogP 2.53 TPSA 125.4 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(C#Cc2cc(F)cc(Oc3[nH]nnc3C(=O)O)c2)c…
|
| CHEMBL5774638 | Q9UJM8 | 8.52 | 306.3 Da LogP 2.09 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2cccnc2)c1
|
| CHEMBL5816289 | Q9UJM8 | 8.52 | 306.3 Da LogP 2.09 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2cccnc2)cc1
|
| CHEMBL5843855 | Q9UJM8 | 8.52 | 306.3 Da LogP 2.09 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2ccccn2)c1
|
| CHEMBL5851208 | Q9UJM8 | 8.52 | 336.3 Da LogP 2.10 TPSA 110.2 | ✓ Ro5 | ✓ Clean |
COc1cc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)ccn1
|
| CHEMBL5875394 | Q9UJM8 | 8.52 | 307.3 Da LogP 1.48 TPSA 113.9 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2cccnn2)c1
|
| CHEMBL5884395 | Q9UJM8 | 8.52 | 320.3 Da LogP 2.40 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
Cc1cc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)ccn1
|
| CHEMBL5944532 | Q9UJM8 | 8.52 | 325.4 Da LogP 3.62 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#CCC2CCCCC2)c1
|
| CHEMBL5953250 | Q9UJM8 | 8.52 | 336.3 Da LogP 2.10 TPSA 110.2 | ✓ Ro5 | ✓ Clean |
COc1cc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2)ccn1
|
| CHEMBL5975526 | Q9UJM8 | 8.52 | 320.3 Da LogP 2.40 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
Cc1ccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)cn1
|
| CHEMBL5978124 | Q9UJM8 | 8.52 | 306.2 Da LogP 4.57 TPSA 50.8 | ✓ Ro5 | ✓ Clean |
Clc1cc(Cl)cc(-c2cccc(Oc3cnn[nH]3)c2)c1
|
| CHEMBL5979221 | Q9UJM8 | 8.52 | 337.3 Da LogP 3.03 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#CCc2ccc(F)cc2)cc1
|
| CHEMBL5996587 | Q9UJM8 | 8.52 | 383.4 Da LogP 2.10 TPSA 122.2 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1ccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)…
|
| CHEMBL6014903 | Q9UJM8 | 8.52 | 401.4 Da LogP 2.24 TPSA 122.2 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1cccc(C#Cc2cc(F)cc(Oc3[nH]nnc3C(=O)O…
|
| CHEMBL6036181 | Q9UJM8 | 8.52 | 383.4 Da LogP 2.10 TPSA 122.2 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1cccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2…
|
| CHEMBL6051146 | Q9UJM8 | 8.52 | 336.3 Da LogP 2.10 TPSA 110.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)cn1
|
| CHEMBL6052877 | Q9UJM8 | 8.52 | 348.3 Da LogP 2.71 TPSA 111.9 | ✓ Ro5 | ✓ Clean |
N#Cc1ccc(C#Cc2cc(F)cc(Oc3[nH]nnc3C(=O)O)c2)cc1
|
| CHEMBL6053570 | Q9UJM8 | 8.52 | 320.3 Da LogP 2.40 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
Cc1cccc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2)n1
|
| CHEMBL4847068 | Q9UJM8 | 8.44 | 717.7 Da LogP 5.31 TPSA 207.0 | 2 viol. | ✓ Clean |
NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(-c5nn[nH…
|
| CHEMBL5788143 | Q9UJM8 | 8.40 | 335.3 Da LogP 2.70 TPSA 97.3 | ✓ Ro5 | ✓ Clean |
COc1ccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)cc1
|
| CHEMBL5810319 | Q9UJM8 | 8.40 | 185.2 Da LogP 1.58 TPSA 50.8 | ✓ Ro5 | ✓ Clean |
C#Cc1ccc(Oc2cnn[nH]2)cc1
|
| CHEMBL5820011 | Q9UJM8 | 8.40 | 307.3 Da LogP 1.48 TPSA 113.9 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2cnccn2)c1
|
| CHEMBL5828943 | Q9UJM8 | 8.40 | 306.3 Da LogP 2.09 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2ccncc2)cc1
|
| CHEMBL5831679 | Q9UJM8 | 8.40 | 335.3 Da LogP 2.70 TPSA 97.3 | ✓ Ro5 | ✓ Clean |
COc1cccc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2)c1
|
| CHEMBL5859876 | Q9UJM8 | 8.40 | 309.3 Da LogP 1.43 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
Cn1cc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)cn1
|
| CHEMBL5866917 | Q9UJM8 | 8.40 | 281.3 Da LogP 2.99 TPSA 69.3 | ✓ Ro5 | ✓ Clean |
c1cc(-c2ccc3c(c2)OCO3)ccc1Oc1cnn[nH]1
|
| CHEMBL5878824 | Q9UJM8 | 8.40 | 345.3 Da LogP 2.57 TPSA 116.8 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2cccc3cn[nH]c23)c1
|
| CHEMBL5888439 | Q9UJM8 | 8.40 | 311.3 Da LogP 3.23 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#CCC2CCCC2)c1
|
| CHEMBL5906212 | Q9UJM8 | 8.40 | 323.3 Da LogP 2.83 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cc(C#Cc2ccccc2)ccc1F
|
| CHEMBL5954186 | Q9UJM8 | 8.40 | 307.3 Da LogP 1.48 TPSA 113.9 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2cccnn2)cc1
|
| CHEMBL5974421 | Q9UJM8 | 8.40 | 339.7 Da LogP 3.35 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(Cl)c(C#Cc2ccccc2)c1
|
| CHEMBL5992553 | Q9UJM8 | 8.40 | 309.3 Da LogP 1.43 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
Cn1nccc1C#Cc1cccc(Oc2[nH]nnc2C(=O)O)c1
|
| CHEMBL5744157 | Q9UJM8 | 8.30 | 309.3 Da LogP 1.43 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
Cn1nccc1C#Cc1ccc(Oc2[nH]nnc2C(=O)O)cc1
|
| CHEMBL5801662 | Q9UJM8 | 8.30 | 339.2 Da LogP 4.30 TPSA 60.0 | ✓ Ro5 | ✓ Clean |
Fc1cc(-c2ccc(Oc3cnn[nH]3)cc2)ccc1OC(F)(F)F
|
| CHEMBL5805975 | Q9UJM8 | 8.30 | 323.3 Da LogP 2.83 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2ccccc2)cc1F
|
| CHEMBL5822945 | Q9UJM8 | 8.30 | 336.3 Da LogP 2.10 TPSA 110.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2)cn1
|
| CHEMBL5838670 | Q9UJM8 | 8.30 | 320.3 Da LogP 2.40 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
Cc1cccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)n1
|
| CHEMBL5866960 | Q9UJM8 | 8.30 | 319.3 Da LogP 2.89 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#CCc2ccccc2)c1
|
| CHEMBL5879599 | Q9UJM8 | 8.30 | 309.3 Da LogP 1.43 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
Cn1ccnc1C#Cc1cccc(Oc2[nH]nnc2C(=O)O)c1
|
| CHEMBL5938881 | Q9UJM8 | 8.30 | 345.3 Da LogP 2.57 TPSA 116.8 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2cccc3cn[nH]c23)cc1
|
| CHEMBL5998510 | Q9UJM8 | 8.30 | 401.4 Da LogP 2.24 TPSA 122.2 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1ccc(C#Cc2cc(F)cc(Oc3[nH]nnc3C(=O)O)…
|
| CHEMBL6000579 | Q9UJM8 | 8.30 | 319.3 Da LogP 2.89 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#CCc2ccccc2)cc1
|
| CHEMBL6013933 | Q9UJM8 | 8.30 | 337.3 Da LogP 3.03 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#CCc2ccc(F)cc2)c1
|
| CHEMBL6060494 | Q9UJM8 | 8.30 | 316.2 Da LogP 4.03 TPSA 50.8 | ✓ Ro5 | ✓ Clean |
Brc1ccc(-c2ccc(Oc3cnn[nH]3)cc2)cc1
|
| CHEMBL5827792 | Q9UJM8 | 8.22 | 299.4 Da LogP 2.81 TPSA 78.9 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Sc1ccc(C#CCC2CC2)cc1
|
| CHEMBL5889788 | Q9UJM8 | 8.22 | 307.3 Da LogP 1.48 TPSA 113.9 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2ncccn2)c1
|
| CHEMBL5891518 | Q9UJM8 | 8.22 | 295.3 Da LogP 1.42 TPSA 116.8 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2cn[nH]c2)c1
|
| CHEMBL5952692 | Q9UJM8 | 8.22 | 295.3 Da LogP 1.42 TPSA 116.8 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2cn[nH]c2)cc1
|
| CHEMBL5960547 | Q9UJM8 | 8.22 | 306.2 Da LogP 4.57 TPSA 50.8 | ✓ Ro5 | ✓ Clean |
Clc1ccc(-c2cccc(Oc3cnn[nH]3)c2)cc1Cl
|
| CHEMBL5987539 | Q9UJM8 | 8.22 | 383.4 Da LogP 2.10 TPSA 122.2 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1cccc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2…
|
| CHEMBL6021462 | Q9UJM8 | 8.22 | 299.4 Da LogP 2.81 TPSA 78.9 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Sc1cccc(C#CCC2CC2)c1
|
| CHEMBL5756794 | Q9UJM8 | 8.15 | 307.3 Da LogP 1.48 TPSA 113.9 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2cnccn2)cc1
|
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 |
|---|---|---|---|---|---|
| ZINC100053689 | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…
|
| ZINC100053691 | 1.000 | 496.6 Da LogP -0.84 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…
|
| ZINC14278032 | 1.000 | 272.4 Da LogP 4.52 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCC[C@@H](O)C(=O)O
|
| ZINC14278035 | 1.000 | 272.4 Da LogP 4.52 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCC[C@H](O)C(=O)O
|
| ZINC1501015302 | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…
|
| ZINC1538404 | 1.000 | 244.4 Da LogP 3.74 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCC[C@H](O)C(=O)O
|
| ZINC1671060 | 1.000 | 216.3 Da LogP 2.96 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCC[C@@H](O)C(=O)O
|
| ZINC2036092 | 1.000 | 244.4 Da LogP 3.74 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCC[C@@H](O)C(=O)O
|
| ZINC2039285652 | 1.000 | 454.5 Da LogP -2.01 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…
|
| ZINC2039285653 | 1.000 | 454.5 Da LogP -2.01 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…
|
| ZINC2039285654 | 1.000 | 454.5 Da LogP -2.01 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…
|
| ZINC2039285655 | 1.000 | 454.5 Da LogP -2.01 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…
|
| ZINC2043222 | 1.000 | 216.3 Da LogP 2.96 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCC[C@H](O)C(=O)O
|
| ZINC2053493146 | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…
|
| ZINC2053493147 | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…
|
| ZINC2053493148 | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…
|
| ZINC2053493149 | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…
|
| ZINC238809244 | 1.000 | 510.6 Da LogP -0.45 TPSA 178.5 | 3 viol. | ✓ Clean |
CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…
|
| ZINC238809245 | 1.000 | 510.6 Da LogP -0.45 TPSA 178.5 | 3 viol. | ✓ Clean |
CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…
|
| ZINC252695223 | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…
|
| ZINC252695224 | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…
|
| ZINC252695225 | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…
|
| ZINC252695226 | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…
|
| ZINC2558057 | 1.000 | 202.3 Da LogP 2.57 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCC[C@H](O)C(=O)O
|
| ZINC2558058 | 1.000 | 230.3 Da LogP 3.35 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCC[C@H](O)C(=O)O
|
| ZINC33874414 | 1.000 | 344.2 Da LogP 3.04 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
O=C1NC(=O)C(c2ccc(-c3ccc(Br)cc3)cc2)=C1O
|
| ZINC344894 | 1.000 | 232.2 Da LogP 2.16 TPSA 87.7 | ✓ Ro5 | ✓ Clean |
O=Cc1ccc(-c2ccc(O)c(C(=O)O)c2)o1
|
| ZINC39098 | 1.000 | 205.2 Da LogP 1.16 TPSA 73.3 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@@H](O)Cc1c[nH]c2ccccc12
|
| ZINC39099 | 1.000 | 205.2 Da LogP 1.16 TPSA 73.3 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@H](O)Cc1c[nH]c2ccccc12
|
| ZINC58649715 | 1.000 | 496.6 Da LogP -0.84 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@…
|
| ZINC59978443 | 1.000 | 454.5 Da LogP -2.01 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](…
|
| ZINC62240558 | 1.000 | 230.3 Da LogP 3.35 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCC[C@@H](O)C(=O)O
|
| ZINC62241059 | 1.000 | 258.4 Da LogP 4.13 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCC[C@H](O)C(=O)O
|
| ZINC62241066 | 1.000 | 258.4 Da LogP 4.13 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCC[C@@H](O)C(=O)O
|
| ZINC66157001 | 1.000 | 468.5 Da LogP -1.62 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…
|
| ZINC70669940 | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…
|
| ZINC70669941 | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…
|
| ZINC70669942 | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…
|
| ZINC70669943 | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…
|
| ZINC77311968 | 1.000 | 454.5 Da LogP -2.01 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H]…
|
| ZINC83433913 | 1.000 | 426.5 Da LogP -2.79 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO…
|
| ZINC85482724 | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…
|
| ZINC86002923 | 1.000 | 426.5 Da LogP -2.79 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)…
|
| ZINC95625998 | 1.000 | 202.3 Da LogP 2.57 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCC[C@@H](O)C(=O)O
|
| ZINC19864926 | 0.962 | 268.1 Da LogP 1.37 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
O=C1NC(=O)C(c2ccc(Br)cc2)=C1O
|
| ZINC100622854 | 0.811 | 348.5 Da LogP 1.72 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O…
|
| ZINC100623033 | 0.811 | 334.5 Da LogP 1.33 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)…
|
| ZINC118906329 | 0.811 | 348.5 Da LogP 1.72 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[…
|
| ZINC5820343 | 0.811 | 264.3 Da LogP -0.62 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
|
| ZINC71788562 | 0.811 | 292.4 Da LogP 0.16 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@…
|
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.