Amino acids
469
Annotations
5
Features
45
PDB binders
1
Druggability
0.517
Overview
Basic information about this protein and its source genome.
- Accession
- PA3000
- Gene
- aroP1 PA3000
- Status
- annotated
- Amino acids
- 469
- 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:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other.
GO:0006865 The directed movement of amino acids, organic acids containing one or more amino substituents, into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
Target profile
Computed evidence for target prioritization.
- Human off-target
- hit
- Human identity (%)
- 25.069
- Human E-value
- 1.62e-13
- Gut microbiome off-target
- hit
- Essential (DEG)
- Y
- Localization
- CytoplasmicMembrane
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
0.517
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:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other.
- GO:0006865 The directed movement of amino acids, organic acids containing one or more amino substituents, into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.
- GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
- GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
Sequence Features
Domain/signature hits from InterPro and related databases.
45 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 196 | 220 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 125 | 142 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 221 | 240 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 1 | 19 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 47 | 66 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 154 | 176 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 389 | 408 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 282 | 309 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 436 | 453 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 432 | 436 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 42 | 46 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 143 | 153 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 370 | 388 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 241 | 262 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 367 | 389 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 241 | 260 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 67 | 85 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 106 | 124 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 1 | 468 | PIRSF | PIRSF006060 | AA_transporter |
| 341 | 364 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 199 | 221 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 44 | 74 | ProSitePatterns | PS00218 | Amino acid permeases signature. |
| 44 | 74 | InterPro | IPR004840 | Amino acid permease, conserved site |
| 365 | 369 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 410 | 432 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 341 | 363 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 128 | 150 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 19 | 41 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 5 | 456 | PANTHER | PTHR43495 | GABA PERMEASE |
| 280 | 302 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 263 | 281 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 454 | 469 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 10 | 462 | Gene3D | G3DSA:1.20.1740.10 | Amino acid/polyamine transporter I |
| 157 | 179 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 86 | 105 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 409 | 431 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 86 | 108 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 20 | 41 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 45 | 62 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 10 | 462 | FunFam | G3DSA:1.20.1740.10:FF:000001 | Amino acid permease |
| 310 | 340 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 177 | 195 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 437 | 453 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 19 | 457 | Pfam | PF00324 | Amino acid permease |
| 19 | 457 | InterPro | IPR004841 | Amino acid permease/ SLC12A domain |
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
PA3000
|
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 |
|---|---|---|---|---|---|---|---|
| 9 | 0.483 | ||||||
| 1 | 0.352 | ||||||
| 3 | 0.246 |
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.
65 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 |
|---|---|---|---|---|---|---|
| D10 | Q58026 | 142.3 Da LogP 4.15 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCC
|
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 |
|---|---|---|---|---|---|---|
| CHEMBL1417204 | P25376 | 6.52 | 251.2 Da LogP 2.83 TPSA 60.2 | ✓ Ro5 | ✓ Clean |
O=C(C#Cc1cccc([N+](=O)[O-])c1)c1ccccc1
|
| CHEMBL1425137 | P25376 | 6.24 | 253.7 Da LogP 2.85 TPSA 46.2 | ✓ Ro5 | ✓ Clean |
CC(C)(C)C(=O)C(Cl)C(=O)Nc1ccccc1
|
| CHEMBL1492648 | P25376 | 6.18 | 302.3 Da LogP 2.57 TPSA 59.9 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
|
| CHEMBL1584597 | P25376 | 6.11 | 301.8 Da LogP 3.73 TPSA 46.2 | ✓ Ro5 | ✓ Clean |
Cc1cccc(C)c1NC(=O)C(Cl)C(=O)c1ccccc1
|
| CHEMBL3199814 | P25376 | 6.08 | 367.5 Da LogP 4.92 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
Cc1ccc(S(=O)(=O)/N=C(\Sc2ccccc2)c2ccccc2)cc1
|
| CHEMBL1430895 | P25376 | 6.06 | 308.3 Da LogP 2.63 TPSA 59.9 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
|
| CHEMBL1370681 | P25376 | 6.03 | 374.3 Da LogP 2.50 TPSA 86.2 | ✓ Ro5 | ✓ Clean |
COC(=O)CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
|
| CHEMBL1429929 | P25376 | 6.03 | 388.4 Da LogP 2.89 TPSA 86.2 | ✓ Ro5 | ✓ Clean |
CCOC(=O)CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
|
| CHEMBL11298 | P19145 | — | 105.1 Da LogP -1.61 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
N[C@@H](CO)C(=O)O
|
| CHEMBL1221825 | P19145 | — | 468.6 Da LogP 0.12 TPSA 183.4 | 1 viol. | ✓ Clean |
N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N…
|
| CHEMBL1221826 | P19145 | — | 294.3 Da LogP 0.51 TPSA 129.7 | ✓ Ro5 | ✓ Clean |
N[C@@H](CC(=O)N[C@@H](CCC(=O)O)c1ccccc1)C(=O)O
|
| CHEMBL55711 | P19145 | — | 188.2 Da LogP -0.44 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@H](N)C(=O)NCC(=O)O
|
| CIR | P19145 | — | 175.2 Da LogP -1.15 TPSA 118.4 | ✓ Ro5 | ✓ Clean |
C(C[C@@H](C(=O)O)N)CNC(=O)N
|
| GGL | P19145 | — | 147.1 Da LogP -0.74 TPSA 100.6 | ✓ Ro5 | ✓ Clean |
C(CC(=O)O)[C@@H](C(=O)O)N
|
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 |
|---|---|---|---|---|---|
| ZINC215164 | 1.000 | 302.3 Da LogP 2.57 TPSA 59.9 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
|
| ZINC2439648 | 1.000 | 374.3 Da LogP 2.50 TPSA 86.2 | ✓ Ro5 | ✓ Clean |
COC(=O)CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
|
| ZINC984397 | 1.000 | 251.2 Da LogP 2.83 TPSA 60.2 | ✓ Ro5 | ✓ Clean |
O=C(C#Cc1cccc([N+](=O)[O-])c1)c1ccccc1
|
| ZINC2384822 | 0.953 | 321.4 Da LogP -0.61 TPSA 154.3 | 1 viol. | ✓ Clean |
N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
|
| ZINC2560983 | 0.953 | 321.4 Da LogP -0.61 TPSA 154.3 | 1 viol. | ✓ Clean |
N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
|
| ZINC1575521 | 0.862 | 245.3 Da LogP -1.32 TPSA 121.5 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@@H](N)C(=O)NCC(=O)NCC(=O)O
|
| ZINC1708209 | 0.862 | 245.3 Da LogP -1.32 TPSA 121.5 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O
|
| ZINC275255 | 0.833 | 251.2 Da LogP 2.83 TPSA 60.2 | ✓ Ro5 | ✓ Clean |
O=C(C#Cc1ccccc1)c1cccc([N+](=O)[O-])c1
|
| ZINC2554967 | 0.826 | 320.4 Da LogP -1.21 TPSA 160.1 | 1 viol. | ✓ Clean |
N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
|
| ZINC2866172 | 0.804 | 388.4 Da LogP 2.89 TPSA 86.2 | ✓ Ro5 | ✓ Clean |
CCOC(=O)CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
|
| ZINC13468194 | 0.800 | 353.5 Da LogP 4.61 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
O=S(=O)(/N=C(/Sc1ccccc1)c1ccccc1)c1ccccc1
|
| ZINC403598 | 0.800 | 273.3 Da LogP 2.14 TPSA 92.8 | ✓ Ro5 | ✓ Clean |
N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)O
|
| ZINC403599 | 0.800 | 273.3 Da LogP 2.14 TPSA 92.8 | ✓ Ro5 | ✓ Clean |
N[C@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)O
|
| ZINC15721952 | 0.792 | 477.6 Da LogP -1.86 TPSA 245.3 | 1 viol. | ✓ Clean |
N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C…
|
| ZINC2572104 | 0.792 | 337.4 Da LogP -0.91 TPSA 174.5 | 1 viol. | ✓ Clean |
N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=…
|
| ZINC113264413 | 0.778 | 317.4 Da LogP 3.98 TPSA 63.3 | ✓ Ro5 | ✓ Clean |
N[C@@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
|
| ZINC113264415 | 0.778 | 317.4 Da LogP 3.98 TPSA 63.3 | ✓ Ro5 | ✓ Clean |
N[C@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
|
| ZINC2244337 | 0.778 | 241.3 Da LogP 2.31 TPSA 63.3 | ✓ Ro5 | ✓ Clean |
N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
|
| ZINC2244338 | 0.778 | 241.3 Da LogP 2.31 TPSA 63.3 | ✓ Ro5 | ✓ Clean |
N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
|
| ZINC13541716 | 0.774 | 452.6 Da LogP -0.37 TPSA 183.4 | 1 viol. | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H…
|
| ZINC2884758 | 0.771 | 360.3 Da LogP 2.41 TPSA 97.2 | ✓ Ro5 | ✓ Clean |
O=C(O)CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
|
| ZINC1834294 | 0.769 | 252.3 Da LogP -0.40 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
N[C@@H](Cc1cccc(C[C@H](N)C(=O)O)c1)C(=O)O
|
| ZINC1834295 | 0.769 | 252.3 Da LogP -0.40 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
N[C@@H](Cc1cccc(C[C@@H](N)C(=O)O)c1)C(=O)O
|
| ZINC1834297 | 0.769 | 252.3 Da LogP -0.40 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
N[C@H](Cc1cccc(C[C@@H](N)C(=O)O)c1)C(=O)O
|
| ZINC2552543 | 0.767 | 322.3 Da LogP 3.02 TPSA 59.9 | ✓ Ro5 | ✓ Clean |
CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
|
| ZINC8761990 | 0.765 | 455.5 Da LogP 1.36 TPSA 166.6 | 1 viol. | ✓ Clean |
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc…
|
| ZINC8761994 | 0.765 | 455.5 Da LogP 1.36 TPSA 166.6 | 1 viol. | ✓ Clean |
N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC…
|
| ZINC8762570 | 0.765 | 455.5 Da LogP 1.36 TPSA 166.6 | 1 viol. | ✓ Clean |
N=C(N)NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](…
|
| ZINC2538914 | 0.763 | 316.3 Da LogP 2.96 TPSA 59.9 | ✓ Ro5 | ✓ Clean |
CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
|
| ZINC2556621 | 0.750 | 301.4 Da LogP 0.09 TPSA 121.5 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O
|
| ZINC39351856 | 0.741 | 328.4 Da LogP 1.26 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
N[C@@H](Cc1ccc(-c2ccc(C[C@H](N)C(=O)O)cc2)cc1)C…
|
| ZINC5707432 | 0.740 | 363.4 Da LogP -0.43 TPSA 157.4 | 1 viol. | ✓ Clean |
CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)…
|
| ZINC5707434 | 0.740 | 363.4 Da LogP -0.43 TPSA 157.4 | 1 viol. | ✓ Clean |
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N…
|
| ZINC100491573 | 0.737 | 305.4 Da LogP 3.49 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
CS/C(=N\S(=O)(=O)c1ccc(C)cc1)c1ccccc1
|
| ZINC3655121 | 0.736 | 380.4 Da LogP 2.56 TPSA 86.2 | ✓ Ro5 | ✓ Clean |
COC(=O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
|
| ZINC4545937 | 0.725 | 378.4 Da LogP -1.49 TPSA 183.4 | 1 viol. | ✓ Clean |
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)…
|
| ZINC4545938 | 0.725 | 378.4 Da LogP -1.49 TPSA 183.4 | 1 viol. | ✓ Clean |
N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CN…
|
| ZINC2561081 | 0.724 | 269.3 Da LogP 1.87 TPSA 80.4 | ✓ Ro5 | ✓ Clean |
N[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O
|
| ZINC2561082 | 0.724 | 269.3 Da LogP 1.87 TPSA 80.4 | ✓ Ro5 | ✓ Clean |
N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O
|
| ZINC12845313 | 0.719 | 465.5 Da LogP 3.97 TPSA 98.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(NC(=O)CCS(=O)(=O)c2nc(-c3ccccc3)cc(C(F)…
|
| ZINC32116816 | 0.717 | 434.5 Da LogP -0.08 TPSA 183.4 | 1 viol. | ✓ Clean |
CC(C)C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H…
|
| ZINC61996990 | 0.717 | 434.5 Da LogP -0.08 TPSA 183.4 | 1 viol. | ✓ Clean |
CC(C)C[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@…
|
| ZINC35131379 | 0.712 | 392.5 Da LogP -1.11 TPSA 183.4 | 1 viol. | ✓ Clean |
C[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCC…
|
| ZINC34928894 | 0.706 | 374.3 Da LogP 2.80 TPSA 97.2 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
|
| ZINC64586108 | 0.706 | 310.4 Da LogP 3.21 TPSA 59.9 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1
|
| ZINC64219488 | 0.704 | 379.4 Da LogP -0.69 TPSA 180.6 | 1 viol. | ✓ Clean |
CC(=O)Oc1ccc(C[C@H](NC(=O)[C@H](N)CCCNC(=N)N)C(…
|
| ZINC64219490 | 0.704 | 379.4 Da LogP -0.69 TPSA 180.6 | 1 viol. | ✓ Clean |
CC(=O)Oc1ccc(C[C@@H](NC(=O)[C@H](N)CCCNC(=N)N)C…
|
| ZINC95627332 | 0.704 | 379.4 Da LogP -0.69 TPSA 180.6 | 1 viol. | ✓ Clean |
CC(=O)Oc1ccc(C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C…
|
| ZINC275256 | 0.703 | 251.2 Da LogP 2.83 TPSA 60.2 | ✓ Ro5 | ✓ Clean |
O=C(C#Cc1ccc([N+](=O)[O-])cc1)c1ccccc1
|
| ZINC466593 | 0.703 | 251.2 Da LogP 2.83 TPSA 60.2 | ✓ Ro5 | ✓ Clean |
O=C(C#Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
|
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.