Amino acids
370
Annotations
12
Features
28
PDB binders
25
Druggability
0.83
Overview
Basic information about this protein and its source genome.
- Accession
- PA3629
- Gene
- PA3629 adhC
- Status
- annotated
- Amino acids
- 370
- Structure source
- AlphaFold
EC
GO
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0004022 Catalysis of the reaction: an alcohol + NAD+ = an aldehyde or ketone + NADH + H+.
GO:0018467 Catalysis of the reaction: formaldehyde + H2O + NAD+ = formate + 2 H+ + NADH.
GO:0106322 Catalysis of the reaction: S-(hydroxymethyl)glutathione + NAD+ = S-formylglutathione + NADH + H+.
GO:0106321 Catalysis of the reaction: S-(hydroxymethyl)glutathione + NADP+ = S-formylglutathione + NADPH + H+.
GO:0051903 Catalysis of the reaction: S-(hydroxymethyl)glutathione + NAD(P)+ = S-formylglutathione + NAD(P)H + H+.
Target profile
Computed evidence for target prioritization.
- Human off-target
- hit
- Human identity (%)
- 66.667
- Human E-value
- 1.94e-47
- Gut microbiome off-target
- hit
- Essential (DEG)
- Y
- 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
0.83
Sequence
Primary amino-acid sequence viewer.
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 EC
11 GO
Enzyme Commission (EC)
1Gene Ontology (GO)
11- GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
- GO:0004022 Catalysis of the reaction: an alcohol + NAD+ = an aldehyde or ketone + NADH + H+.
- GO:0018467 Catalysis of the reaction: formaldehyde + H2O + NAD+ = formate + 2 H+ + NADH.
- GO:0106322 Catalysis of the reaction: S-(hydroxymethyl)glutathione + NAD+ = S-formylglutathione + NADH + H+.
- GO:0106321 Catalysis of the reaction: S-(hydroxymethyl)glutathione + NADP+ = S-formylglutathione + NADPH + H+.
- GO:0051903 Catalysis of the reaction: S-(hydroxymethyl)glutathione + NAD(P)+ = S-formylglutathione + NAD(P)H + H+.
- GO:0080007 Catalysis of the reaction: S-nitrosoglutathione + NADH + H+ = S-(hydroxysulfenamide)glutathione + NAD+.
- GO:0008270 Binding to a zinc ion (Zn).
- GO:0046294 The chemical reactions and pathways resulting in the breakdown of formaldehyde (methanal, H2C=O), the simplest aldehyde.
- 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.
- GO:0006069 OBSOLETE. An ethanol metabolic process in which ethanol is converted to acetyl-CoA via acetaldehyde and acetate.
Sequence Features
Domain/signature hits from InterPro and related databases.
28 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 62 | 76 | ProSitePatterns | PS00059 | Zinc-containing alcohol dehydrogenases signature. |
| 62 | 76 | InterPro | IPR002328 | Alcohol dehydrogenase, zinc-type, conserved site |
| 320 | 370 | SUPERFAMILY | SSF50129 | GroES-like |
| 320 | 370 | InterPro | IPR011032 | GroES-like superfamily |
| 2 | 185 | SUPERFAMILY | SSF50129 | GroES-like |
| 2 | 185 | InterPro | IPR011032 | GroES-like superfamily |
| 1 | 164 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 11 | 368 | SMART | SM00829 | PKS_ER_names_mod |
| 11 | 368 | InterPro | IPR020843 | Polyketide synthase, enoylreductase domain |
| 184 | 188 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 198 | 319 | Pfam | PF00107 | Zinc-binding dehydrogenase |
| 198 | 319 | InterPro | IPR013149 | Alcohol dehydrogenase-like, C-terminal |
| 2 | 369 | CDD | cd08300 | alcohol_DH_class_III |
| 2 | 369 | InterPro | IPR014183 | Alcohol dehydrogenase class III |
| 175 | 313 | FunFam | G3DSA:3.40.50.720:FF:000003 | S-(hydroxymethyl)glutathione dehydrogenase |
| 189 | 207 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 165 | 183 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 175 | 313 | Gene3D | G3DSA:3.40.50.720 | - |
| 3 | 370 | NCBIfam | TIGR02818 | S-(hydroxymethyl)glutathione dehydrogenase/class III alcohol dehydrogenase |
| 3 | 370 | InterPro | IPR014183 | Alcohol dehydrogenase class III |
| 7 | 365 | Gene3D | G3DSA:3.90.180.10 | - |
| 7 | 209 | FunFam | G3DSA:3.90.180.10:FF:000001 | S-(hydroxymethyl)glutathione dehydrogenase |
| 161 | 334 | SUPERFAMILY | SSF51735 | NAD(P)-binding Rossmann-fold domains |
| 161 | 334 | InterPro | IPR036291 | NAD(P)-binding domain superfamily |
| 208 | 370 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 29 | 155 | Pfam | PF08240 | Alcohol dehydrogenase GroES-like domain |
| 29 | 155 | InterPro | IPR013154 | Alcohol dehydrogenase-like, N-terminal |
| 2 | 368 | PANTHER | PTHR43880 | ALCOHOL DEHYDROGENASE |
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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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
PA3629
|
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 | 0.698 | ||||||
| 2 | 0.286 |
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.
95 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 |
|---|---|---|---|---|---|---|
| 0BP | P00327 | 156.2 Da LogP 2.14 TPSA 25.8 | ✓ Ro5 | ✓ Clean |
c1ccnc(c1)c2ccccn2
|
|
| 12H | P11766 | 216.3 Da LogP 2.96 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
C(CCCCCC(=O)O)CCCCCO
|
|
| 24B | P00327 | 144.1 Da LogP 1.46 TPSA 20.2 | ✓ Ro5 | ✓ Clean |
c1cc(c(cc1F)F)CO
|
|
| AHE | P11766 | 337.4 Da LogP -2.45 TPSA 179.1 | 1 viol. | ✓ Clean |
C(CC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)[C@@H](C(=O)…
|
|
| APR | P11766 | 559.3 Da LogP -3.28 TPSA 291.5 | 3 viol. | ✓ Clean |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…
|
|
| COD | P00327 | 687.6 Da LogP -1.78 TPSA 300.0 | 3 viol. | ✓ Clean |
CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]…
|
|
| CXF | P00327 | 127.2 Da LogP 1.07 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
C1CCC(CC1)NC=O
|
|
| CXL | P00325 | 100.2 Da LogP 1.31 TPSA 20.2 | ✓ Ro5 | ✓ Clean |
C1CCC(CC1)O
|
|
| DAO | P11766 | 200.3 Da LogP 3.99 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCC(=O)O
|
|
| DFB | P00327 | 144.1 Da LogP 1.46 TPSA 20.2 | ✓ Ro5 | ✓ Clean |
c1cc(c(c(c1)F)F)CO
|
|
| ETF | P00327 | 100.0 Da LogP 0.54 TPSA 20.2 | ✓ Ro5 | ✓ Clean |
C(C(F)(F)F)O
|
|
| FPI | P00327 | 113.2 Da LogP 0.63 TPSA 20.3 | ✓ Ro5 | ✓ Clean |
C1CCN(CC1)C=O
|
|
| FXY | P00326 | 157.3 Da LogP 2.09 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
CCCCCC[C@@H](C)NC=O
|
|
| N2P | P11766 | 102.2 Da LogP 0.07 TPSA 52.0 | ✓ Ro5 | ✓ Clean |
C(CCN)CCN
|
|
| NAJ | P00327 | 663.4 Da LogP -4.86 TPSA 325.2 | 3 viol. | ✓ Clean |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(…
|
|
| NMH | P00327 | 143.2 Da LogP 1.70 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
CCCCC[C@@H](C)NC=O
|
|
| NTN | P00327 | 121.1 Da LogP 0.37 TPSA 62.8 | ✓ Ro5 | ✓ Clean |
c1cnccc1C(=N)N
|
|
| NWH | P00327 | 143.2 Da LogP 1.70 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
CCCCC[C@H](C)NC=O
|
|
| PAD | P00327 | 663.4 Da LogP -3.58 TPSA 331.4 | 3 viol. | ✓ Clean |
c1cc([nH+]c(c1)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H]…
|
|
| PFB | P00327 | 198.1 Da LogP 1.87 TPSA 20.2 | ✓ Ro5 | ✓ Clean |
C(c1c(c(c(c(c1F)F)F)F)F)O
|
|
| PHN | P00327 | 180.2 Da LogP 2.78 TPSA 25.8 | ✓ Ro5 | ✓ Clean |
c1cc2ccc3cccnc3c2nc1
|
|
| PYZ | P07327 | 194.0 Da LogP 1.01 TPSA 28.7 | ✓ Ro5 | ✓ Clean |
c1c(cn[nH]1)I
|
|
| SAD | P00327 | 714.4 Da LogP -3.20 TPSA 318.0 | 3 viol. | ✓ Clean |
c1c(nc([se]1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@…
|
|
| SSB | P00327 | 160.3 Da LogP 1.95 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
CCCC[C@H]1CC[S@](=O)C1
|
|
| TAD | P00327 | 667.5 Da LogP -2.19 TPSA 318.0 | 3 viol. | ✓ Clean |
c1c(nc(s1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=…
|
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 |
|---|---|---|---|---|---|---|
| CND | P07327 | 8.70 | 663.4 Da LogP -3.58 TPSA 331.4 | 3 viol. | ✓ Clean |
c1c(c[nH+]cc1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O…
|
| 022 | P11766 | 7.70 | 414.5 Da LogP 3.75 TPSA 103.1 | ✓ Ro5 | Alert |
Cc1cc(ccc1n2c(ccc2c3ccc(cc3)n4ccnc4)CCC(=O)O)C(…
|
| CHEMBL4283157 | P11766 | 7.70 | 278.3 Da LogP 3.55 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
Cc1cc(-n2ccnc2)ccc1-c1ccc(C(=O)O)cc1
|
| CHEMBL4290516 | P11766 | 7.66 | 288.3 Da LogP 2.72 TPSA 72.3 | ✓ Ro5 | ✓ Clean |
c1cn(-c2ccc(-c3ccc(-c4nn[nH]n4)cc3)cc2)cn1
|
| CHEMBL4282722 | P11766 | 7.54 | 282.3 Da LogP 3.38 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(-c2ccc(-n3ccnc3)cc2)c(F)c1
|
| CHEMBL4285078 | P11766 | 7.54 | 278.3 Da LogP 3.55 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
Cc1cc(C(=O)O)ccc1-c1ccc(-n2ccnc2)cc1
|
| CHEMBL4292916 | P11766 | 7.52 | 298.7 Da LogP 3.89 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(-c2ccc(-n3ccnc3)cc2)c(Cl)c1
|
| CHEMBL4281650 | P11766 | 7.42 | 332.3 Da LogP 4.26 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(-c2ccc(-n3ccnc3)cc2)c(C(F)(F)F)c1
|
| CHEMBL4290901 | P11766 | 7.39 | 279.3 Da LogP 2.94 TPSA 68.0 | ✓ Ro5 | ✓ Clean |
Cc1cc(-n2ccnc2)cnc1-c1ccc(C(=O)O)cc1
|
| CHEMBL4289534 | P11766 | 7.23 | 298.7 Da LogP 3.89 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(-c2ccc(-n3ccnc3)cc2Cl)cc1
|
| CHEMBL4279860 | P11766 | 7.21 | 264.3 Da LogP 3.24 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(-c2ccc(-n3ccnc3)cc2)cc1
|
| CHEMBL4280261 | P11766 | 7.05 | 299.7 Da LogP 3.29 TPSA 68.0 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(-c2ncc(-n3ccnc3)cc2Cl)cc1
|
| CHEMBL4291013 | P11766 | 6.67 | 265.3 Da LogP 2.63 TPSA 68.0 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(-c2ccc(-n3ccnc3)cn2)cc1
|
| BNF | P00325 | 6.48 | 135.2 Da LogP 0.93 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)CNC=O
|
| HPL | P00325 | 6.48 | 143.2 Da LogP 1.70 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
CCCCCCCNC=O
|
| CCB | P07327 | 6.44 | 167.3 Da LogP 1.94 TPSA 20.3 | ✓ Ro5 | ✓ Clean |
C1CCC(C1)N(C=O)C2CCC2
|
| CHEMBL1161866 | P07327 | 6.40 | 665.4 Da LogP -2.69 TPSA 317.6 | 3 viol. | ✓ Clean |
NC(=O)C1=CN(C2OC(COP(=O)(O)OP(=O)(O)OC[C@H]3O[C…
|
| CHEMBL48122 | P00326 | 6.39 | 157.3 Da LogP 2.09 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
CCCCCCC(C)NC=O
|
| CHEMBL45704 | P07327 | 6.06 | 153.2 Da LogP 1.55 TPSA 20.3 | ✓ Ro5 | ✓ Clean |
O=CN(C1CCCC1)C1CC1
|
| CHEMBL291214 | P00325 | 6.00 | 141.2 Da LogP 1.31 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
O=CNCC1CCCCC1
|
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 |
|---|---|---|---|---|---|
| ZINC14510370 | 1.000 | 244.4 Da LogP 3.74 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCCCCO
|
| ZINC1529498 | 1.000 | 200.3 Da LogP 3.99 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCC(=O)O
|
| ZINC1530417 | 1.000 | 228.4 Da LogP 4.77 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCC(=O)O
|
| ZINC1531061 | 1.000 | 216.3 Da LogP 2.96 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCCO
|
| ZINC1610426 | 1.000 | 230.3 Da LogP 3.35 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCCCO
|
| ZINC1628119 | 1.000 | 214.3 Da LogP 4.38 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCC(=O)O
|
| ZINC1685531 | 1.000 | 200.4 Da LogP 2.80 TPSA 52.0 | ✓ Ro5 | ✓ Clean |
NCCCCCCCCCCCCN
|
| ZINC1685772 | 1.000 | 213.4 Da LogP 3.65 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCNC=O
|
| ZINC2168567 | 1.000 | 202.3 Da LogP 2.57 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCO
|
| ZINC34273707 | 1.000 | 256.5 Da LogP 4.37 TPSA 52.0 | ✓ Ro5 | ✓ Clean |
NCCCCCCCCCCCCCCCCN
|
| ZINC3861297 | 1.000 | 272.4 Da LogP 4.52 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCCCCCCO
|
| ZINC4284502 | 1.000 | 258.4 Da LogP 4.13 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCCCCCO
|
| ZINC5133744 | 1.000 | 226.4 Da LogP 4.82 TPSA 20.2 | ✓ Ro5 | ✓ Clean |
OC1CCCCCCCCCCCCCC1
|
| ZINC5178646 | 1.000 | 228.4 Da LogP 3.59 TPSA 52.0 | ✓ Ro5 | ✓ Clean |
NCCCCCCCCCCCCCCN
|
| ZINC5287109 | 1.000 | 286.5 Da LogP 4.91 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCCCCCCCO
|
| ZINC66156654 | 1.000 | 414.5 Da LogP 3.75 TPSA 103.1 | ✓ Ro5 | Alert |
Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2cc…
|
| ZINC4002549 | 0.969 | 212.2 Da LogP 1.05 TPSA 72.3 | ✓ Ro5 | ✓ Clean |
c1cn(-c2ccc(-c3nn[nH]n3)cc2)cn1
|
| ZINC1599174 | 0.941 | 209.3 Da LogP 3.11 TPSA 20.3 | ✓ Ro5 | ✓ Clean |
O=CN(C1CCCCC1)C1CCCCC1
|
| ZINC393150 | 0.923 | 210.1 Da LogP 1.23 TPSA 40.5 | ✓ Ro5 | ✓ Clean |
OCc1c(F)c(F)c(CO)c(F)c1F
|
| ZINC138457918 | 0.850 | 228.3 Da LogP 3.56 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCC(=O)CCCCC(=O)O
|
| ZINC138458029 | 0.850 | 228.3 Da LogP 3.56 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCC(=O)CCCCCC(=O)O
|
| ZINC144395054 | 0.850 | 242.4 Da LogP 3.95 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCC(=O)CCCCCCCC(=O)O
|
| ZINC14619628 | 0.850 | 270.4 Da LogP 4.73 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCC(=O)CCCCCCCCCC(=O)O
|
| ZINC196749828 | 0.850 | 214.3 Da LogP 3.17 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCC(=O)CCCCC(=O)O
|
| ZINC2113934076 | 0.850 | 256.4 Da LogP 4.34 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCC(=O)CCCCCCCC(=O)O
|
| ZINC2113934082 | 0.850 | 256.4 Da LogP 4.34 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCC(=O)CCCCCCC(=O)O
|
| ZINC2113934083 | 0.850 | 256.4 Da LogP 4.34 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCC(=O)CCCCC(=O)O
|
| ZINC2243670 | 0.850 | 228.3 Da LogP 3.56 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCC(=O)CCCCCCC(=O)O
|
| ZINC2569203 | 0.850 | 214.3 Da LogP 3.17 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCC(=O)CCCCCC(=O)O
|
| ZINC4798470 | 0.850 | 270.4 Da LogP 4.73 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCC(=O)CCCCCCCCC(=O)O
|
| ZINC5973005 | 0.850 | 242.4 Da LogP 3.95 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCC(=O)CCCCCCC(=O)O
|
| ZINC71418182 | 0.850 | 270.4 Da LogP 4.73 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCC(=O)CCCCC(=O)O
|
| ZINC79244776 | 0.850 | 270.4 Da LogP 4.73 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCC(=O)CCCCCCCC(=O)O
|
| ZINC86037082 | 0.850 | 270.4 Da LogP 4.73 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCC(=O)CCCCCC(=O)O
|
| ZINC86037089 | 0.850 | 270.4 Da LogP 4.73 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCC(=O)CCCCCCC(=O)O
|
| ZINC86039283 | 0.850 | 242.4 Da LogP 3.95 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCC(=O)CCCCC(=O)O
|
| ZINC113465827 | 0.842 | 286.4 Da LogP 3.70 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCC(=O)CCCCCCCCCCO
|
| ZINC4544082 | 0.814 | 335.4 Da LogP -1.38 TPSA 158.8 | ✓ Ro5 | ✓ Clean |
CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
|
| ZINC4544083 | 0.814 | 335.4 Da LogP -1.38 TPSA 158.8 | ✓ Ro5 | ✓ Clean |
CCSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
|
| ZINC4544084 | 0.814 | 335.4 Da LogP -1.38 TPSA 158.8 | ✓ Ro5 | ✓ Clean |
CCSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O
|
| ZINC4544085 | 0.814 | 335.4 Da LogP -1.38 TPSA 158.8 | ✓ Ro5 | ✓ Clean |
CCSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O
|
| ZINC3160730 | 0.810 | 214.3 Da LogP 3.17 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCC(=O)CCCC(=O)O
|
| ZINC4582907 | 0.810 | 200.3 Da LogP 2.78 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCC(=O)CCCC(=O)O
|
| ZINC4727003 | 0.810 | 312.4 Da LogP 4.69 TPSA 71.4 | ✓ Ro5 | ✓ Clean |
CCCCCCC(=O)CCC(=O)CCCCCCCC(=O)O
|
| ZINC86037074 | 0.810 | 270.4 Da LogP 4.73 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCC(=O)CCCC(=O)O
|
| ZINC2378801 | 0.800 | 200.3 Da LogP 2.78 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCC(=O)CCCCC(=O)O
|
| ZINC145953214 | 0.795 | 365.4 Da LogP -2.02 TPSA 179.0 | 1 viol. | ✓ Clean |
C[C@H](O)CSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O…
|
| ZINC145953600 | 0.795 | 365.4 Da LogP -2.02 TPSA 179.0 | 1 viol. | ✓ Clean |
C[C@H](O)CSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)…
|
| ZINC201224060 | 0.795 | 365.4 Da LogP -2.02 TPSA 179.0 | 1 viol. | ✓ Clean |
C[C@H](O)CSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)…
|
| ZINC77300920 | 0.795 | 365.4 Da LogP -2.02 TPSA 179.0 | 1 viol. | ✓ Clean |
C[C@H](O)CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N…
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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.