Amino acids
327
Annotations
7
Features
16
PDB binders
0
Druggability
0.635
Overview
Basic information about this protein and its source genome.
- Accession
- PA4657
- Gene
- PA4657
- Status
- annotated
- Amino acids
- 327
- Structure source
- AlphaFold
EC
GO
GO:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2.
GO:0051287 Binding to nicotinamide adenine dinucleotide, a coenzyme involved in many redox and biosynthetic reactions; binding may be to either the oxidized form, NAD+, or the reduced form, NADH.
GO:0050661 Binding to nicotinamide-adenine dinucleotide phosphate, a coenzyme involved in many redox and biosynthetic reactions; binding may be to either the oxidized form, NADP+, or the reduced form, NADPH.
GO:0050664 Catalysis of an oxidation-reduction (redox) reaction in which NADH or NADPH acts as a hydrogen or electron donor and reduces an oxygen molecule.
GO:0000166 Binding to a nucleotide, any compound consisting of a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the ribose or deoxyribose.
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 (%)
- 21.382
- Human E-value
- 7.88e-07
- Gut microbiome off-target
- hit
- Essential (DEG)
- N
- Localization
- Unknown
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
0.635
Sequence
Primary amino-acid sequence viewer.
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 EC
6 GO
Enzyme Commission (EC)
1Gene Ontology (GO)
6- GO:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2.
- GO:0051287 Binding to nicotinamide adenine dinucleotide, a coenzyme involved in many redox and biosynthetic reactions; binding may be to either the oxidized form, NAD+, or the reduced form, NADH.
- GO:0050661 Binding to nicotinamide-adenine dinucleotide phosphate, a coenzyme involved in many redox and biosynthetic reactions; binding may be to either the oxidized form, NADP+, or the reduced form, NADPH.
- GO:0050664 Catalysis of an oxidation-reduction (redox) reaction in which NADH or NADPH acts as a hydrogen or electron donor and reduces an oxygen molecule.
- GO:0000166 Binding to a nucleotide, any compound consisting of a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the ribose or deoxyribose.
- 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.
16 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 43 | 286 | Gene3D | G3DSA:3.90.660.10 | - |
| 109 | 324 | Pfam | PF01593 | Flavin containing amine oxidoreductase |
| 109 | 324 | InterPro | IPR002937 | Amine oxidase |
| 2 | 327 | SUPERFAMILY | SSF51905 | FAD/NAD(P)-binding domain |
| 2 | 327 | InterPro | IPR036188 | FAD/NAD(P)-binding domain superfamily |
| 16 | 20 | Phobius | SIGNAL_PEPTIDE_C_REGION | C-terminal region of a signal peptide. |
| 5 | 15 | Phobius | SIGNAL_PEPTIDE_H_REGION | Hydrophobic region of a signal peptide. |
| 5 | 321 | Gene3D | G3DSA:3.50.50.60 | - |
| 5 | 321 | InterPro | IPR036188 | FAD/NAD(P)-binding domain superfamily |
| 1 | 327 | Hamap | MF_02074 | Renalase. |
| 1 | 327 | InterPro | IPR034721 | Bacterial renalase |
| 21 | 327 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 5 | 324 | PANTHER | PTHR16128 | FAD/NAD(P)-BINDING OXIDOREDUCTASE FAMILY PROTEIN |
| 7 | 68 | Pfam | PF13450 | NAD(P)-binding Rossmann-like domain |
| 1 | 4 | Phobius | SIGNAL_PEPTIDE_N_REGION | N-terminal region of a signal peptide. |
| 1 | 20 | Phobius | SIGNAL_PEPTIDE | Signal peptide region |
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 + 1Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.
| Entry | Method | Resolution | Chain | Coverage | Links | Status |
|---|---|---|---|---|---|---|
|
AlphaFold
PA4657
|
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 | 0.635 | ||||||
| 1 | 0.609 |
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.
113 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.
No PDB ligands found through similar proteins.
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 |
|---|---|---|---|---|---|---|
| CHEMBL4075121 | Q99R76 | 9.48 | 391.9 Da LogP 5.86 TPSA 12.5 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)CCO2.Cl
|
| CHEMBL4077944 | Q99R76 | 9.44 | 432.0 Da LogP 6.80 TPSA 12.5 | 1 viol. | ✓ Clean |
CN(C/C=C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)OC…
|
| CHEMBL4278050 | O07855 | 8.96 | 399.8 Da LogP 5.04 TPSA 21.7 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCCO2.Cl
|
| CHEMBL3827744 | O07855 | 8.89 | 406.8 Da LogP 5.89 TPSA 3.2 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(Br)cc1)Cc1ccc2c(c1)CCCC2.Cl
|
| CHEMBL4064940 | Q99R76 | 8.89 | 406.0 Da LogP 6.25 TPSA 12.5 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)OCCC2.…
|
| CHEMBL3828585 | O07855 | 8.72 | 395.9 Da LogP 6.15 TPSA 3.2 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)CCCC2.Cl
|
| CHEMBL4096875 | O07855 | 8.68 | 383.8 Da LogP 5.21 TPSA 12.5 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)CCO2.Cl
|
| CHEMBL4062732 | O07855 | 8.60 | 392.7 Da LogP 5.76 TPSA 16.4 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(Br)cc1)Cc1coc2ccccc12.Cl
|
| CHEMBL4101749 | O07855 | 8.59 | 388.9 Da LogP 6.40 TPSA 19.0 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1cccc2cc[nH]c12.…
|
| CHEMBL4288709 | O07855 | 8.49 | 345.9 Da LogP 4.33 TPSA 21.7 | ✓ Ro5 | ✓ Clean |
Cc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCO3)cc1.Cl
|
| CHEMBL3814424 | Q8NUQ6 | 8.47 | 381.8 Da LogP 6.02 TPSA 16.4 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1cccc2ccoc12.Cl
|
| CHEMBL4284707 | Q8NUQ6 | 8.43 | 451.9 Da LogP 6.16 TPSA 21.7 | 1 viol. | ✓ Clean |
CN(C/C=C/C=C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1…
|
| CHEMBL4290446 | O07855 | 8.39 | 407.9 Da LogP 5.69 TPSA 21.7 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)OCCO2.…
|
| CHEMBL4072535 | O07855 | 8.35 | 379.9 Da LogP 5.52 TPSA 12.5 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(C(F)F)cc1)Cc1ccc2c(c1)OCCC2.Cl
|
| CHEMBL4094016 | O07855 | 8.34 | 397.9 Da LogP 5.60 TPSA 12.5 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCCC2.Cl
|
| CHEMBL4065307 | O07855 | 8.33 | 415.9 Da LogP 5.74 TPSA 12.5 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(C(F)(F)F)cc1F)Cc1ccc2c(c1)OCCC2.…
|
| CHEMBL4069757 | O07855 | 8.32 | 408.8 Da LogP 5.34 TPSA 12.5 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(Br)cc1)Cc1ccc2c(c1)OCCC2.Cl
|
| CHEMBL4100870 | O07855 | 8.31 | 348.3 Da LogP 5.65 TPSA 16.4 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(Cl)cc1)Cc1coc2ccccc12.Cl
|
| CHEMBL4078841 | O07855 | 8.28 | 365.9 Da LogP 5.13 TPSA 12.5 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(C(F)F)cc1)Cc1ccc2c(c1)CCO2.Cl
|
| CHEMBL4088312 | O07855 | 8.28 | 379.9 Da LogP 5.73 TPSA 12.5 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc2ccccc2c1)Cc1ccc2c(c1)OCCC2.Cl
|
| CHEMBL4102178 | O07855 | 8.28 | 365.9 Da LogP 5.34 TPSA 12.5 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc2ccccc2c1)Cc1ccc2c(c1)CCO2.Cl
|
| CHEMBL4288408 | Q8NUQ6 | 8.26 | 425.9 Da LogP 5.60 TPSA 21.7 | 1 viol. | ✓ Clean |
CN(C/C=C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCC…
|
| CHEMBL4102707 | O07855 | 8.24 | 401.8 Da LogP 5.35 TPSA 12.5 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(C(F)(F)F)cc1F)Cc1ccc2c(c1)CCO2.Cl
|
| CHEMBL4084875 | O07855 | 8.23 | 387.9 Da LogP 4.37 TPSA 38.8 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCC3)cc1.Cl
|
| CHEMBL4103161 | O07855 | 8.23 | 377.9 Da LogP 4.73 TPSA 21.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCC3)c(F)c1.Cl
|
| CHEMBL4087908 | O07855 | 8.21 | 382.7 Da LogP 6.31 TPSA 16.4 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(Cl)cc1Cl)Cc1coc2ccccc12.Cl
|
| CHEMBL4082649 | O07855 | 8.19 | 363.8 Da LogP 5.94 TPSA 16.4 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(C(F)F)cc1)Cc1coc2ccccc12.Cl
|
| CHEMBL4089072 | O07855 | 8.19 | 363.9 Da LogP 6.15 TPSA 16.4 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc2ccccc2c1)Cc1coc2ccccc12.Cl
|
| CHEMBL4090758 | O07855 | 8.19 | 343.9 Da LogP 4.89 TPSA 12.5 | ✓ Ro5 | ✓ Clean |
Cc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCC3)cc1.Cl
|
| CHEMBL4292131 | O07855 | 8.17 | 366.3 Da LogP 4.68 TPSA 21.7 | ✓ Ro5 | ✓ Clean |
CN(C/C=C/c1ccc(Cl)cc1)Cc1ccc2c(c1)OCCO2.Cl
|
| CHEMBL4093119 | O07855 | 8.16 | 359.9 Da LogP 4.59 TPSA 21.7 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCO3)cc1.Cl
|
| CHEMBL3827961 | Q8NUQ6 | 8.15 | 372.0 Da LogP 5.53 TPSA 12.5 | 1 viol. | ✓ Clean |
COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCCCC3)cc1.Cl
|
| CHEMBL3828525 | O07855 | 8.11 | 420.8 Da LogP 6.29 TPSA 3.2 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(Br)cc1)Cc1ccc2c(c1)CCCCC2.Cl
|
| CHEMBL4065958 | O07855 | 8.11 | 418.0 Da LogP 6.41 TPSA 12.5 | 1 viol. | ✓ Clean |
CN(C/C=C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)CC…
|
| CHEMBL4086008 | Q8NUQ6 | 8.10 | 389.9 Da LogP 6.67 TPSA 16.4 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1coc2ccccc12.Cl
|
| CHEMBL4278701 | O07855 | 8.09 | 375.9 Da LogP 4.42 TPSA 30.9 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCO3)cc1.Cl
|
| CHEMBL4281507 | O07855 | 8.09 | 410.7 Da LogP 4.79 TPSA 21.7 | ✓ Ro5 | ✓ Clean |
CN(C/C=C/c1ccc(Br)cc1)Cc1ccc2c(c1)OCCO2.Cl
|
| CHEMBL3827888 | O07855 | 8.06 | 376.4 Da LogP 6.18 TPSA 3.2 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(Cl)cc1)Cc1ccc2c(c1)CCCCC2.Cl
|
| CHEMBL4092973 | O07855 | 8.06 | 415.9 Da LogP 5.74 TPSA 12.5 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(C(F)(F)F)c(F)c1)Cc1ccc2c(c1)OCCC…
|
| CHEMBL4289047 | O07855 | 8.06 | 417.8 Da LogP 5.18 TPSA 21.7 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(C(F)(F)F)cc1F)Cc1ccc2c(c1)OCCO2.…
|
| CHEMBL4098477 | O07855 | 8.05 | 364.3 Da LogP 5.23 TPSA 12.5 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(Cl)cc1)Cc1ccc2c(c1)OCCC2.Cl
|
| CHEMBL4098053 | O07855 | 8.04 | 399.8 Da LogP 6.16 TPSA 16.4 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(C(F)(F)F)cc1F)Cc1coc2ccccc12.Cl
|
| CHEMBL4066189 | O07855 | 8.02 | 371.9 Da LogP 4.79 TPSA 42.7 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccc(/C=C/CN(C)Cc2coc3ccccc23)cc1.Cl
|
| CHEMBL4093150 | O07855 | 8.02 | 358.8 Da LogP 4.91 TPSA 59.5 | ✓ Ro5 | ✓ Clean |
CN(C/C=C/c1ccc([N+](=O)[O-])cc1)Cc1coc2ccccc12.…
|
| CHEMBL4103123 | O07855 | 8.01 | 381.8 Da LogP 6.02 TPSA 16.4 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1coc2ccccc12.Cl
|
| CHEMBL3828547 | O07855 | 8.00 | 409.9 Da LogP 6.54 TPSA 3.2 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)CCCCC2.…
|
| CHEMBL4083999 | O07855 | 8.00 | 373.9 Da LogP 4.98 TPSA 21.7 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCC3)cc1.Cl
|
| CHEMBL4103326 | O07855 | 8.00 | 327.9 Da LogP 5.31 TPSA 16.4 | 1 viol. | ✓ Clean |
Cc1ccc(/C=C/CN(C)Cc2coc3ccccc23)cc1.Cl
|
| CHEMBL3827562 | O07855 | 7.91 | 357.9 Da LogP 5.14 TPSA 12.5 | 1 viol. | ✓ Clean |
COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCCC3)cc1.Cl
|
| CHEMBL3827751 | O07855 | 7.91 | 386.9 Da LogP 5.43 TPSA 46.4 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc([N+](=O)[O-])cc1)Cc1ccc2c(c1)CCC…
|
| CHEMBL3827974 | O07855 | 7.91 | 368.0 Da LogP 6.08 TPSA 3.2 | 1 viol. | ✓ Clean |
CN(C/C=C/C=C/c1ccccc1)Cc1ccc2c(c1)CCCCC2.Cl
|
| CHEMBL4077227 | O07855 | 7.91 | 394.7 Da LogP 4.95 TPSA 12.5 | ✓ Ro5 | ✓ Clean |
CN(C/C=C/c1ccc(Br)cc1)Cc1ccc2c(c1)CCO2.Cl
|
| CHEMBL4088419 | O07855 | 7.91 | 354.9 Da LogP 4.45 TPSA 36.3 | ✓ Ro5 | ✓ Clean |
CN(C/C=C/c1ccc(C#N)cc1)Cc1ccc2c(c1)OCCC2.Cl
|
| CHEMBL3827731 | O07855 | 7.89 | 362.3 Da LogP 5.79 TPSA 3.2 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(Cl)cc1)Cc1ccc2c(c1)CCCC2.Cl
|
| CHEMBL4294136 | O07855 | 7.86 | 417.8 Da LogP 5.18 TPSA 21.7 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(C(F)(F)F)c(F)c1)Cc1ccc2c(c1)OCCO…
|
| CHEMBL4281154 | O07855 | 7.82 | 400.7 Da LogP 5.33 TPSA 21.7 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(Cl)cc1Cl)Cc1ccc2c(c1)OCCO2.Cl
|
| CHEMBL4064466 | O07855 | 7.80 | 343.9 Da LogP 5.01 TPSA 25.6 | 1 viol. | ✓ Clean |
COc1ccc(/C=C/CN(C)Cc2coc3ccccc23)cc1.Cl
|
| CHEMBL4076208 | O07855 | 7.80 | 359.9 Da LogP 4.59 TPSA 21.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCC3)cc1.Cl
|
| CHEMBL4088255 | O07855 | 7.76 | 420.0 Da LogP 6.64 TPSA 12.5 | 1 viol. | ✓ Clean |
C/C(=C\c1ccc(-c2ccccc2)cc1)CN(C)Cc1ccc2c(c1)OCC…
|
| CHEMBL4085358 | O07855 | 7.75 | 372.0 Da LogP 5.49 TPSA 12.5 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(C(C)(C)C)cc1)Cc1ccc2c(c1)CCO2.Cl
|
| CHEMBL4289365 | O07855 | 7.72 | 376.8 Da LogP 3.93 TPSA 64.8 | ✓ Ro5 | ✓ Clean |
CN(C/C=C/c1ccc([N+](=O)[O-])cc1)Cc1ccc2c(c1)OCC…
|
| CHEMBL4293850 | O07855 | 7.72 | 356.9 Da LogP 3.90 TPSA 45.5 | ✓ Ro5 | ✓ Clean |
CN(C/C=C/c1ccc(C#N)cc1)Cc1ccc2c(c1)OCCO2.Cl
|
| CHEMBL4097748 | O07855 | 7.71 | 415.0 Da LogP 6.96 TPSA 19.0 | 1 viol. | ✓ Clean |
CN(C/C=C/C=C/c1ccc(-c2ccccc2)cc1)Cc1cccc2[nH]cc…
|
| CHEMBL4289809 | O07855 | 7.70 | 349.8 Da LogP 4.16 TPSA 21.7 | ✓ Ro5 | ✓ Clean |
CN(C/C=C/c1ccc(F)cc1)Cc1ccc2c(c1)OCCO2.Cl
|
| CHEMBL4094046 | O07855 | 7.69 | 373.9 Da LogP 3.98 TPSA 38.8 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCO3)cc1.Cl
|
| CHEMBL4063207 | O07855 | 7.63 | 406.0 Da LogP 6.25 TPSA 12.5 | 1 viol. | ✓ Clean |
C/C(=C\c1ccc(-c2ccccc2)cc1)CN(C)Cc1ccc2c(c1)CCO…
|
| CHEMBL4094968 | O07855 | 7.61 | 363.9 Da LogP 4.34 TPSA 21.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCO3)c(F)c1.Cl
|
| CHEMBL4066512 | O07855 | 7.56 | 340.9 Da LogP 4.06 TPSA 36.3 | ✓ Ro5 | ✓ Clean |
CN(C/C=C/c1ccc(C#N)cc1)Cc1ccc2c(c1)CCO2.Cl
|
| CHEMBL4093526 | O07855 | 7.54 | 329.9 Da LogP 4.50 TPSA 12.5 | ✓ Ro5 | ✓ Clean |
Cc1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCO3)cc1.Cl
|
| CHEMBL3827676 | O07855 | 7.51 | 356.0 Da LogP 5.83 TPSA 3.2 | 1 viol. | ✓ Clean |
Cc1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCCCC3)cc1.Cl
|
| CHEMBL4063763 | O07855 | 7.47 | 345.9 Da LogP 4.20 TPSA 21.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCO3)cc1.Cl
|
| CHEMBL3827505 | O07855 | 7.41 | 359.9 Da LogP 5.66 TPSA 3.2 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(F)cc1)Cc1ccc2c(c1)CCCCC2.Cl
|
| CHEMBL4059928 | O07855 | 7.36 | 362.9 Da LogP 5.67 TPSA 19.0 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(C(F)F)cc1)Cc1cccc2cc[nH]c12.Cl
|
| CHEMBL4083265 | O07855 | 7.36 | 333.8 Da LogP 4.33 TPSA 12.5 | ✓ Ro5 | ✓ Clean |
CN(C/C=C/c1ccc(F)cc1)Cc1ccc2c(c1)CCO2.Cl
|
| CHEMBL4281069 | O07855 | 7.36 | 345.9 Da LogP 4.33 TPSA 21.7 | ✓ Ro5 | ✓ Clean |
Cc1cccc(/C=C/CN(C)Cc2ccc3c(c2)OCCO3)c1.Cl
|
| CHEMBL4293300 | O07855 | 7.36 | 379.9 Da LogP 4.17 TPSA 30.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCO3)c(F)c1.Cl
|
| CHEMBL4101157 | O07855 | 7.32 | 398.8 Da LogP 5.89 TPSA 19.0 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(C(F)(F)F)cc1F)Cc1cccc2cc[nH]c12.…
|
| CHEMBL4084783 | O07855 | 7.31 | 401.8 Da LogP 5.35 TPSA 12.5 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(C(F)(F)F)c(F)c1)Cc1ccc2c(c1)CCO2…
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| CHEMBL4279543 | O07855 | 7.31 | 361.9 Da LogP 4.03 TPSA 30.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCO3)cc1.Cl
|
| CHEMBL4078815 | O07855 | 7.30 | 380.8 Da LogP 5.75 TPSA 19.0 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1cccc2cc[nH]c12.Cl
|
| CHEMBL4070537 | O07855 | 7.26 | 377.9 Da LogP 4.73 TPSA 21.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCC3)cc1F.Cl
|
| CHEMBL4286072 | O07855 | 7.24 | 379.9 Da LogP 4.17 TPSA 30.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCO3)cc1F.Cl
|
| CHEMBL4067926 | O07855 | 7.20 | 380.8 Da LogP 5.75 TPSA 19.0 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2[nH]ccc2c1.Cl
|
| CHEMBL4096834 | O07855 | 7.19 | 380.8 Da LogP 5.75 TPSA 19.0 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2cc[nH]c2c1.Cl
|
| CHEMBL4098348 | O07855 | 7.19 | 356.9 Da LogP 5.13 TPSA 28.3 | 1 viol. | ✓ Clean |
CCOc1ccc(/C=C/CN(C)Cc2cccc3cc[nH]c23)cc1.Cl
|
| CHEMBL4082188 | O07855 | 7.14 | 360.9 Da LogP 4.88 TPSA 28.3 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C/CN(C)Cc2cccc3cc[nH]c23)c(F)c1.Cl
|
| CHEMBL4084416 | O07855 | 7.13 | 331.8 Da LogP 5.14 TPSA 16.4 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(F)cc1)Cc1coc2ccccc12.Cl
|
| CHEMBL4085187 | O07855 | 7.13 | 381.8 Da LogP 6.02 TPSA 16.4 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1cc2ccccc2o1.Cl
|
| CHEMBL4101482 | O07855 | 7.13 | 358.8 Da LogP 4.91 TPSA 59.5 | ✓ Ro5 | ✓ Clean |
CN(C/C=C/c1ccccc1[N+](=O)[O-])Cc1coc2ccccc12.Cl
|
| CHEMBL4101408 | O07855 | 7.10 | 338.8 Da LogP 4.87 TPSA 40.2 | ✓ Ro5 | ✓ Clean |
CN(C/C=C/c1ccc(C#N)cc1)Cc1coc2ccccc12.Cl
|
| CHEMBL4062665 | O07855 | 7.08 | 391.7 Da LogP 5.50 TPSA 19.0 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(Br)cc1)Cc1cccc2cc[nH]c12.Cl
|
| CHEMBL4075077 | O07855 | 7.06 | 370.9 Da LogP 4.52 TPSA 45.3 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccc(/C=C/CN(C)Cc2cccc3cc[nH]c23)cc1.Cl
|
| CHEMBL4085052 | O07855 | 7.06 | 327.9 Da LogP 5.31 TPSA 16.4 | 1 viol. | ✓ Clean |
Cc1ccccc1/C=C/CN(C)Cc1coc2ccccc12.Cl
|
| CHEMBL4089129 | O07855 | 7.05 | 380.8 Da LogP 5.75 TPSA 19.0 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1cccc2[nH]ccc12.Cl
|
| CHEMBL4061949 | O07855 | 7.04 | 251.8 Da LogP 3.86 TPSA 16.4 | ✓ Ro5 | ✓ Clean |
C/C=C/CN(C)Cc1coc2ccccc12.Cl
|
| CHEMBL4287032 | O07855 | 7.04 | 366.3 Da LogP 4.68 TPSA 21.7 | ✓ Ro5 | ✓ Clean |
CN(C/C=C/c1ccccc1Cl)Cc1ccc2c(c1)OCCO2.Cl
|
| CHEMBL3828634 | O07855 | 7.03 | 372.9 Da LogP 5.04 TPSA 46.4 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc([N+](=O)[O-])cc1)Cc1ccc2c(c1)CCC…
|
| CHEMBL4074937 | O07855 | 6.99 | 397.9 Da LogP 6.49 TPSA 3.2 | 1 viol. | ✓ Clean |
CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1cc2ccccc2s1.Cl
|
| CHEMBL4082177 | O07855 | 6.99 | 386.9 Da LogP 5.74 TPSA 19.0 | 1 viol. | ✓ Clean |
CN(CC#Cc1ccc(-c2ccccc2)cc1)Cc1cccc2cc[nH]c12.Cl
|
| CHEMBL4278780 | O07855 | 6.95 | 366.3 Da LogP 4.68 TPSA 21.7 | ✓ Ro5 | ✓ Clean |
CN(C/C=C/c1cccc(Cl)c1)Cc1ccc2c(c1)OCCO2.Cl
|
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 |
|---|---|---|---|---|---|
| ZINC1530977 | 0.971 | 287.4 Da LogP 4.99 TPSA 3.2 | ✓ Ro5 | ✓ Clean |
CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12
|
| ZINC1903865514 | 0.571 | 287.4 Da LogP 4.99 TPSA 3.2 | ✓ Ro5 | ✓ Clean |
CN(CC=Cc1ccccc1)Cc1cccc2ccccc12
|
| ZINC7997897 | 0.571 | 287.4 Da LogP 4.99 TPSA 3.2 | ✓ Ro5 | ✓ Clean |
CN(C/C=C\c1ccccc1)Cc1cccc2ccccc12
|
| ZINC952967420 | 0.528 | 271.4 Da LogP 2.87 TPSA 41.1 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C/CN(C)Cc2c[nH]nc2C)cc1
|
| ZINC362313865 | 0.526 | 316.4 Da LogP 4.19 TPSA 47.7 | ✓ Ro5 | ✓ Clean |
CN(Cc1ncc(-c2ccccc2)[nH]1)Cc1cccc2cc[nH]c12
|
| ZINC61782844 | 0.519 | 219.3 Da LogP 2.08 TPSA 21.7 | ✓ Ro5 | ✓ Clean |
C=CCN(C)Cc1ccc2c(c1)OCCO2
|
| ZINC215778385 | 0.519 | 271.4 Da LogP 2.87 TPSA 41.1 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C/CN(C)Cc2cc(C)[nH]n2)cc1
|
| ZINC8428232 | 0.517 | 387.4 Da LogP 3.30 TPSA 55.8 | ✓ Ro5 | ✓ Clean |
CN(Cc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(C(F)(F)F)cc1
|
| ZINC253430920 | 0.517 | 319.4 Da LogP 3.64 TPSA 41.1 | ✓ Ro5 | ✓ Clean |
CN(Cc1ccc2c(c1)CCO2)Cc1nc(-c2ccccc2)c[nH]1
|
| ZINC901596584 | 0.509 | 246.3 Da LogP 2.32 TPSA 56.3 | ✓ Ro5 | ✓ Clean |
C[C@@H](CN(C)Cc1cccc2cc[nH]c12)C(=O)O
|
| ZINC901596588 | 0.509 | 246.3 Da LogP 2.32 TPSA 56.3 | ✓ Ro5 | ✓ Clean |
C[C@H](CN(C)Cc1cccc2cc[nH]c12)C(=O)O
|
| ZINC26520629 | 0.500 | 394.4 Da LogP 3.86 TPSA 50.8 | ✓ Ro5 | ✓ Clean |
CN(Cc1ccc2c(c1)OCCO2)C(=O)NCCc1ccc(C(F)(F)F)cc1
|
| ZINC49967754 | 0.500 | 247.3 Da LogP 2.86 TPSA 21.7 | ✓ Ro5 | ✓ Clean |
CC(C)=CCN(C)Cc1ccc2c(c1)OCCO2
|
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.