Protein profile
KP13_01733
putative ubiquinone biosynthesis protein ubiB
Genome: KpKP13
Overview
Basic information about this protein and its source genome.
- Accession
- KP13_01733
- Gene
- ubiB AHE46964.1
- Status
- annotated
- Amino acids
- 546
- Structure source
- AlphaFold + ColabFold
Target profile
Computed evidence for target prioritization.
- Human off-target
- hit
- Human identity (%)
- 29.858
- Human E-value
- 1.35e-16
- Gut microbiome off-target
- hit
- Essential (DEG)
- Y
- DEG identity (%)
- 88.991
- DEG E-value
- 0.0
- Localization
- CytoplasmicMembrane
- ColabFold pLDDT
- 88.19
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.
Sequence
Primary amino-acid sequence viewer.
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
Enzyme Commission (EC)
1Gene Ontology (GO)
5- GO:0006744 The chemical reactions and pathways resulting in the formation of ubiquinone, a lipid-soluble electron-transporting coenzyme.
- 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:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
- GO:0004672 Catalysis of the phosphorylation of an amino acid residue in a protein, usually according to the reaction: a protein + ATP = a phosphoprotein + ADP.
- GO:0010795 Any process that modulates the frequency, rate or extent of ubiquinone biosynthesis. Ubiquinone biosynthesis consists of the chemical reactions and pathways resulting in the formation of ubiquinone, a lipid-soluble electron-transporting coenzyme.
Sequence Features
Domain/signature hits from InterPro and related databases.
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 524 | 542 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 93 | 344 | Pfam | PF03109 | ABC1 atypical kinase-like domain |
| 93 | 344 | InterPro | IPR004147 | ABC1 atypical kinase-like domain |
| 94 | 438 | SUPERFAMILY | SSF56112 | Protein kinase-like (PK-like) |
| 94 | 438 | InterPro | IPR011009 | Protein kinase-like domain superfamily |
| 543 | 546 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 519 | 523 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 501 | 518 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 46 | 440 | PANTHER | PTHR10566 | CHAPERONE-ACTIVITY OF BC1 COMPLEX CABC1 -RELATED |
| 523 | 542 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 1 | 500 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 93 | 344 | CDD | cd13972 | UbiB |
| 93 | 344 | InterPro | IPR045308 | UbiB domain, bacteria |
| 6 | 446 | NCBIfam | TIGR01982 | 2-polyprenylphenol 6-hydroxylase |
| 6 | 446 | InterPro | IPR010232 | Probable protein kinase UbiB |
| 501 | 518 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 3 | 542 | Hamap | MF_00414 | Probable protein kinase UbiB [ubiB]. |
| 3 | 542 | InterPro | IPR010232 | Probable protein kinase UbiB |
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...
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_A0A0H3GPX8
|
AlphaFold | — | — | full sequence | — | Viewing |
|
ColabFold
KP13_01733
|
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 |
|---|---|---|---|---|---|---|---|
| 47 | 0.562 | ||||||
| 46 | 0.304 | ||||||
| 43 | 0.22 |
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 | 55.41 | 0.984 | ||||||
| 2 | 31.48 | 0.939 | ||||||
| 3 | 14.82 | 0.735 | ||||||
| 4 | 4.62 | 0.2 | ||||||
| 5 | 3.16 | 0.107 |
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 |
|---|---|---|---|---|---|---|---|
| 25 | 0.979 | ||||||
| 43 | 0.377 | ||||||
| 34 | 0.353 |
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 | 55.33 | 0.984 | ||||||
| 2 | 33.57 | 0.947 | ||||||
| 3 | 24.51 | 0.899 | ||||||
| 4 | 4.33 | 0.18 | ||||||
| 5 | 1.43 | 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.
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 |
|---|---|---|---|---|---|---|
| ANP | O53343 | 506.2 Da LogP -2.06 TPSA 281.9 | 3 viol. | ✓ Clean |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…
|
|
| ERY | O53343 | 733.9 Da LogP 1.79 TPSA 193.9 | 2 viol. | ✓ Clean |
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@](…
|
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 |
|---|---|---|---|---|---|---|
| CHEMBL1944698 | Q86TW2 | 7.64 | 372.5 Da LogP 4.66 TPSA 50.3 | ✓ Ro5 | ✓ Clean |
CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
|
| 585 | Q86TW2 | 7.62 | 470.5 Da LogP 3.63 TPSA 128.8 | ✓ Ro5 | ✓ Clean |
CC1(C(=O)Nc2c(ccc(n2)Nc3c(cnc(n3)Nc4cc(c(c(c4)O…
|
| 6T3 | Q86TW2 | 7.48 | 472.6 Da LogP 4.96 TPSA 68.7 | ✓ Ro5 | ✓ Clean |
c1cc2cc(c1)-c3ccnc(n3)Nc4ccc(c(c4)COC/C=C/COC2)…
|
| 6ZV | Q86TW2 | 7.40 | 506.6 Da LogP 4.94 TPSA 75.0 | 1 viol. | ✓ Clean |
CCN1CCN(CC1)Cc2ccc(nc2)Nc3ncc(c(n3)c4cc5c(c(c4)…
|
| DWT | Q86TW2 | 7.24 | 503.5 Da LogP 5.75 TPSA 97.6 | 2 viol. | ✓ Clean |
Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…
|
| CHEMBL4575895 | Q8NI60 | 7.18 | 335.4 Da LogP 3.88 TPSA 76.4 | ✓ Ro5 | ✓ Clean |
COc1cc(Nc2ccnc3cc(C#N)ccc23)cc(OC)c1OC
|
| B6J | Q8NI60 | 7.03 | 346.4 Da LogP 2.33 TPSA 144.1 | ✓ Ro5 | ✓ Clean |
c1cc(cc(c1)O)c2c(nc3c(n2)c(nc(n3)N)N)c4cccc(c4)O
|
| C6F | Q86TW2 | 6.82 | 552.7 Da LogP 2.70 TPSA 121.1 | 1 viol. | Alert |
CCc1c(nc(c(n1)C(=O)N)Nc2ccc(c(c2)OC)N3CCC(CC3)N…
|
| CHEMBL4556662 | Q8NI60 | 6.77 | 344.8 Da LogP 4.66 TPSA 52.6 | ✓ Ro5 | ✓ Clean |
COc1cc(Nc2ccnc3ccc(Cl)cc23)cc(OC)c1OC
|
| CHEMBL4585158 | Q8NI60 | 6.77 | 335.4 Da LogP 3.88 TPSA 76.4 | ✓ Ro5 | ✓ Clean |
COc1cc(Nc2ccnc3ccc(C#N)cc23)cc(OC)c1OC
|
| CHEMBL4443342 | Q8NI60 | 6.72 | 389.2 Da LogP 4.77 TPSA 52.6 | ✓ Ro5 | ✓ Clean |
COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC
|
| CHEMBL4517424 | Q8NI60 | 6.72 | 436.2 Da LogP 4.61 TPSA 52.6 | ✓ Ro5 | ✓ Clean |
COc1cc(Nc2ccnc3ccc(I)cc23)cc(OC)c1OC
|
| CHEMBL5416410 | Q8NI60 | 6.72 | 506.0 Da LogP 2.49 TPSA 138.0 | 1 viol. | ✓ Clean |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC…
|
| CHEMBL1091644 | Q3MIX3 | 6.70 | 421.5 Da LogP 4.82 TPSA 89.3 | ✓ Ro5 | ✓ Clean |
C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c…
|
| CHEMBL3545328 | Q86TW2 | 6.70 | 444.5 Da LogP 3.41 TPSA 91.4 | ✓ Ro5 | Alert |
O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C…
|
| C87 | Q86TW2 | 6.66 | 414.5 Da LogP 2.98 TPSA 103.2 | ✓ Ro5 | Alert |
c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4)C(=O)NCC…
|
| CHEMBL535429 | Q8NI60 | 6.66 | 378.4 Da LogP 5.02 TPSA 52.6 | 1 viol. | ✓ Clean |
COc1cc(Nc2ccnc3ccc(C(F)(F)F)cc23)cc(OC)c1OC
|
| 2TA | Q86TW2 | 6.64 | 524.7 Da LogP 4.82 TPSA 108.5 | 1 viol. | ✓ Clean |
Cc1cnc(nc1Nc2cccc(c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(…
|
| CHEMBL311959 | Q8NI60 | 6.60 | 370.4 Da LogP 4.02 TPSA 71.1 | ✓ Ro5 | ✓ Clean |
COc1cc2nccc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC
|
| H8H | Q8NI60 | 6.56 | 542.0 Da LogP 3.94 TPSA 90.4 | 1 viol. | ✓ Clean |
CN1CCN(CC1)CCOc2cc3c(c(c2)OC4CCOCC4)c(ncn3)Nc5c…
|
| CHEMBL253969 | Q86TW2 | 6.55 | 532.4 Da LogP 3.86 TPSA 109.6 | 1 viol. | ✓ Clean |
NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1C…
|
| 3FN | Q8NI60 | 6.50 | 388.4 Da LogP 2.99 TPSA 78.3 | ✓ Ro5 | ✓ Clean |
CN1c2c(cnc(n2)NC3CCOCC3)C=C(C1=O)Oc4ccc(cc4F)F
|
| DXH | Q8NI60 | 6.46 | 503.5 Da LogP 5.75 TPSA 97.6 | 2 viol. | ✓ Clean |
Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…
|
| CHEMBL2425628 | Q8NI60 | 6.31 | 555.7 Da LogP 3.19 TPSA 126.6 | 1 viol. | ✓ Clean |
CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@…
|
| CHEMBL482967 | Q86TW2 | 6.26 | 368.5 Da LogP 3.07 TPSA 89.2 | ✓ Ro5 | Alert |
Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
|
| 35R | Q86TW2 | 6.25 | 381.4 Da LogP 2.07 TPSA 111.0 | ✓ Ro5 | ✓ Clean |
c1cc2c(cc1CN3CCOCC3)nc([nH]2)c4c(c[nH]n4)NC(=O)…
|
| CHEMBL530635 | Q8NI60 | 6.13 | 366.5 Da LogP 5.30 TPSA 52.6 | 1 viol. | ✓ Clean |
COc1cc(Nc2ccnc3ccc(C(C)(C)C)cc23)cc(OC)c1OC
|
| CHEMBL1236682 | Q86TW2 | 6.11 | 572.3 Da LogP 3.48 TPSA 107.9 | 1 viol. | ✓ Clean |
COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C…
|
| CHEMBL180022 | Q3MIX3 | 6.10 | 557.1 Da LogP 5.93 TPSA 112.4 | 2 viol. | ✓ Clean |
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c…
|
| CHEMBL551064 | Q8NI60 | 6.08 | 425.5 Da LogP 4.67 TPSA 69.2 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@…
|
| P17 | Q8NI60 | 6.04 | 443.4 Da LogP 5.77 TPSA 59.8 | 1 viol. | ✓ Clean |
CN1c2c(cnc(n2)Nc3cccc(c3)SC)C=C(C1=O)c4c(cccc4C…
|
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 |
|---|---|---|---|---|---|
| ZINC100071817 | 1.000 | 421.5 Da LogP 4.82 TPSA 89.3 | ✓ Ro5 | ✓ Clean |
C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c…
|
| ZINC113742575 | 1.000 | 421.5 Da LogP 4.82 TPSA 89.3 | ✓ Ro5 | ✓ Clean |
C[C@]1(O)C[C@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3…
|
| ZINC239222141 | 1.000 | 733.9 Da LogP 1.79 TPSA 193.9 | 2 viol. | ✓ Clean |
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…
|
| ZINC239222142 | 1.000 | 733.9 Da LogP 1.79 TPSA 193.9 | 2 viol. | ✓ Clean |
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…
|
| ZINC239415425 | 1.000 | 733.9 Da LogP 1.79 TPSA 193.9 | 2 viol. | ✓ Clean |
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…
|
| ZINC239415426 | 1.000 | 733.9 Da LogP 1.79 TPSA 193.9 | 2 viol. | ✓ Clean |
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…
|
| ZINC253994534 | 1.000 | 472.6 Da LogP 4.96 TPSA 68.7 | ✓ Ro5 | ✓ Clean |
C1=CCOCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c…
|
| ZINC254120983 | 1.000 | 372.5 Da LogP 4.66 TPSA 50.3 | ✓ Ro5 | ✓ Clean |
CN1CC=CCCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
|
| ZINC38995988 | 1.000 | 381.4 Da LogP 2.07 TPSA 111.0 | ✓ Ro5 | ✓ Clean |
O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)NC1…
|
| ZINC3950132 | 1.000 | 368.5 Da LogP 3.07 TPSA 89.2 | ✓ Ro5 | Alert |
Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
|
| ZINC43153645 | 1.000 | 472.6 Da LogP 4.96 TPSA 68.7 | ✓ Ro5 | ✓ Clean |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(…
|
| ZINC43199890 | 1.000 | 414.5 Da LogP 2.98 TPSA 103.2 | ✓ Ro5 | Alert |
N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)…
|
| ZINC53239527 | 1.000 | 421.5 Da LogP 4.82 TPSA 89.3 | ✓ Ro5 | ✓ Clean |
CC1(O)CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)…
|
| ZINC58633224 | 1.000 | 388.4 Da LogP 2.99 TPSA 78.3 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21
|
| ZINC6718666 | 1.000 | 346.4 Da LogP 2.33 TPSA 144.1 | ✓ Ro5 | ✓ Clean |
Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
|
| ZINC68251500 | 1.000 | 372.5 Da LogP 4.66 TPSA 50.3 | ✓ Ro5 | ✓ Clean |
CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
|
| ZINC95560529 | 1.000 | 444.5 Da LogP 3.41 TPSA 91.4 | ✓ Ro5 | Alert |
O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[…
|
| ZINC95930152 | 1.000 | 444.5 Da LogP 3.41 TPSA 91.4 | ✓ Ro5 | Alert |
O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[…
|
| ZINC95938301 | 1.000 | 472.6 Da LogP 4.96 TPSA 68.7 | ✓ Ro5 | ✓ Clean |
C1=C\COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(…
|
| ZINC3986735 | 0.985 | 488.0 Da LogP 3.31 TPSA 106.5 | ✓ Ro5 | ✓ Clean |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC…
|
| ZINC139629576 | 0.853 | 478.6 Da LogP 4.20 TPSA 83.8 | ✓ Ro5 | ✓ Clean |
Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCNCC5)cn4)ncc3F)c…
|
| ZINC35643757 | 0.841 | 469.6 Da LogP 2.37 TPSA 126.7 | ✓ Ro5 | ✓ Clean |
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3O)s2)cc(N2CCN(CCO…
|
| ZINC239415175 | 0.831 | 790.0 Da LogP 2.75 TPSA 200.0 | 2 viol. | ✓ Clean |
CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C@H](O[C@…
|
| ZINC239415176 | 0.831 | 790.0 Da LogP 2.75 TPSA 200.0 | 2 viol. | ✓ Clean |
CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C@H](O[C@…
|
| ZINC239415177 | 0.831 | 790.0 Da LogP 2.75 TPSA 200.0 | 2 viol. | ✓ Clean |
CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C@H](O[C@…
|
| ZINC239415178 | 0.831 | 790.0 Da LogP 2.75 TPSA 200.0 | 2 viol. | ✓ Clean |
CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C@H](O[C@…
|
| ZINC54202442 | 0.825 | 398.5 Da LogP 4.80 TPSA 71.1 | ✓ Ro5 | ✓ Clean |
CCOc1cc2nccc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OCC
|
| ZINC12360002 | 0.810 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…
|
| ZINC12360703 | 0.810 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…
|
| ZINC12503599 | 0.810 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…
|
| ZINC16546165 | 0.810 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…
|
| ZINC31977053 | 0.810 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…
|
| ZINC4806433 | 0.810 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…
|
| ZINC53683898 | 0.810 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…
|
| ZINC8586019 | 0.810 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…
|
| ZINC8586020 | 0.810 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…
|
| ZINC8586021 | 0.810 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…
|
| ZINC8586022 | 0.810 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…
|
| ZINC100073728 | 0.810 | 439.6 Da LogP 4.92 TPSA 69.2 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@…
|
| ZINC101793481 | 0.810 | 439.6 Da LogP 4.92 TPSA 69.2 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@…
|
| ZINC54202340 | 0.810 | 389.2 Da LogP 4.77 TPSA 52.6 | ✓ Ro5 | ✓ Clean |
COc1cc(Nc2ccnc3cc(Br)ccc23)cc(OC)c1OC
|
| ZINC63308092 | 0.810 | 439.6 Da LogP 4.92 TPSA 69.2 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CC…
|
| ZINC239347287 | 0.807 | 749.0 Da LogP 1.90 TPSA 180.1 | 2 viol. | ✓ Clean |
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…
|
| ZINC239347288 | 0.807 | 749.0 Da LogP 1.90 TPSA 180.1 | 2 viol. | ✓ Clean |
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…
|
| ZINC239347289 | 0.807 | 749.0 Da LogP 1.90 TPSA 180.1 | 2 viol. | ✓ Clean |
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…
|
| ZINC239347290 | 0.807 | 749.0 Da LogP 1.90 TPSA 180.1 | 2 viol. | ✓ Clean |
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…
|
| ZINC26739863 | 0.789 | 340.4 Da LogP 4.01 TPSA 61.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(Nc2ccnc3cc(OC)c(OC)cc23)cc1OC
|
| ZINC239165237 | 0.784 | 862.1 Da LogP 2.68 TPSA 226.3 | 2 viol. | ✓ Clean |
CCOC(=O)CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C…
|
| ZINC239165238 | 0.784 | 862.1 Da LogP 2.68 TPSA 226.3 | 2 viol. | ✓ Clean |
CCOC(=O)CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C…
|
| ZINC239165239 | 0.784 | 862.1 Da LogP 2.68 TPSA 226.3 | 2 viol. | ✓ Clean |
CCOC(=O)CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[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.