Overview
Basic information about this protein and its source genome.
- Accession
- PA0005
- Gene
- PA0005 lptA
- Status
- annotated
- Amino acids
- 257
- Structure source
- AlphaFold
Target profile
Computed evidence for target prioritization.
- Human off-target
- hit
- Human identity (%)
- 32.0
- Human E-value
- 2.02e-18
- Gut microbiome off-target
- hit
- Essential (DEG)
- N
- 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.
Sequence
Primary amino-acid sequence viewer.
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
Enzyme Commission (EC)
1Gene Ontology (GO)
7- 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:0003841 Catalysis of the reaction: acyl-CoA + 1-acyl-sn-glycerol-3-phosphate = CoA + 1,2-diacyl-sn-glycerol-3-phosphate.
- GO:0042171 Catalysis of the transfer of acyl groups from an acyl-CoA to lysophosphatidic acid to form phosphatidic acid.
- GO:0016024 The chemical reactions and pathways resulting in the formation of CDP-diacylglycerol, CDP-1,2-diacylglycerol, a substance composed of diacylglycerol in glycosidic linkage with cytidine diphosphate.
- GO:0006654 The chemical reactions and pathways resulting in the formation of phosphatidic acid, any derivative of glycerol phosphate in which both the remaining hydroxyl groups of the glycerol moiety are esterified with fatty acids.
- GO:0008654 The chemical reactions and pathways resulting in the formation of a phospholipid, a lipid containing phosphoric acid as a mono- or diester.
- GO:0016746 Catalysis of the transfer of an acyl group from one compound (donor) to another (acceptor).
Sequence Features
Domain/signature hits from InterPro and related databases.
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 48 | 231 | CDD | cd07989 | LPLAT_AGPAT-like |
| 12 | 34 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 35 | 105 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 125 | 257 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 63 | 187 | Pfam | PF01553 | Acyltransferase |
| 63 | 187 | InterPro | IPR002123 | Phospholipid/glycerol acyltransferase |
| 12 | 34 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 1 | 11 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 11 | 231 | PANTHER | PTHR10434 | 1-ACYL-SN-GLYCEROL-3-PHOSPHATE ACYLTRANSFERASE |
| 15 | 240 | SUPERFAMILY | SSF69593 | Glycerol-3-phosphate (1)-acyltransferase |
| 106 | 124 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 76 | 190 | SMART | SM00563 | plsc_2 |
| 76 | 190 | InterPro | IPR002123 | Phospholipid/glycerol acyltransferase |
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 + 1Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.
| Entry | Method | Resolution | Chain | Coverage | Links | Status |
|---|---|---|---|---|---|---|
|
AlphaFold
PA0005
|
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 | 0.664 | ||||||
| 4 | 0.631 |
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 |
|---|---|---|---|---|---|---|
| DD9 | Q9X219 | 128.3 Da LogP 3.76 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
CCCCCCCCC
|
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 |
|---|---|---|---|---|---|---|
| CHEMBL34896 | O15120 | 8.22 | 377.3 Da LogP 5.45 TPSA 51.2 | 1 viol. | ✓ Clean |
C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3s2)c1
|
| CHEMBL5219455 | O15120 | 8.08 | 345.4 Da LogP 4.48 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
CCc1c(-c2nc(N)nc(Nc3ccc(C)cc3)n2)oc2ccccc12
|
| CHEMBL75167 | O15120 | 8.00 | 385.8 Da LogP 4.43 TPSA 116.2 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cl)cc1-c1cc(Nc2ccc([N+](=O)[O-])cc2)nc…
|
| CHEMBL286394 | O15120 | 7.82 | 362.2 Da LogP 5.12 TPSA 65.8 | 1 viol. | ✓ Clean |
N#CCC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3s2)c1
|
| CHEMBL35388 | O15120 | 7.82 | 410.8 Da LogP 5.82 TPSA 51.2 | 1 viol. | ✓ Clean |
C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3s2)…
|
| CHEMBL35508 | O15120 | 7.82 | 356.8 Da LogP 5.11 TPSA 51.2 | 1 viol. | ✓ Clean |
C#CCOC(=O)Nc1ccc(C)c(-c2nc3cc(Cl)ccc3s2)c1
|
| CHEMBL5219496 | O15120 | 7.82 | 345.4 Da LogP 4.48 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)cc1
|
| CHEMBL310136 | O15120 | 7.80 | 419.7 Da LogP 5.28 TPSA 73.1 | 1 viol. | ✓ Clean |
CCOc1ccc(Br)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1
|
| CHEMBL308945 | O15120 | 7.77 | 375.3 Da LogP 5.17 TPSA 73.1 | 1 viol. | ✓ Clean |
CCOc1ccc(Cl)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1
|
| CHEMBL77883 | O15120 | 7.77 | 410.3 Da LogP 4.50 TPSA 96.8 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C#N)cc2)nc(N)n1
|
| CHEMBL74548 | O15120 | 7.75 | 434.1 Da LogP 5.30 TPSA 63.8 | 1 viol. | ✓ Clean |
Cc1ccc(Br)cc1-c1cc(Nc2ccc(Br)cc2)nc(N)n1
|
| CHEMBL307716 | O15120 | 7.70 | 365.7 Da LogP 5.43 TPSA 63.8 | 1 viol. | ✓ Clean |
Nc1nc(Nc2ccc(Cl)cc2)cc(-c2cc(Cl)ccc2Cl)n1
|
| CHEMBL311379 | O15120 | 7.66 | 345.2 Da LogP 5.08 TPSA 63.8 | 1 viol. | ✓ Clean |
Cc1ccc(Cl)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1
|
| CHEMBL74492 | O15120 | 7.62 | 380.8 Da LogP 4.40 TPSA 101.7 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cl)cc1-c1cc(Nc2ccc3c[nH]nc3c2)nc(N)n1
|
| CHEMBL422579 | O15120 | 7.57 | 346.2 Da LogP 4.65 TPSA 78.9 | ✓ Ro5 | ✓ Clean |
N#CCC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
|
| CHEMBL424605 | O15120 | 7.55 | 405.7 Da LogP 4.89 TPSA 73.1 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1-c1cc(Nc2ccc(Br)cc2)nc(N)n1
|
| CHEMBL74708 | O15120 | 7.55 | 384.9 Da LogP 4.06 TPSA 93.3 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cl)cc1-c1cc(Nc2ccc(CCO)cc2)nc(N)n1
|
| CHEMBL74549 | O15120 | 7.51 | 389.7 Da LogP 5.19 TPSA 63.8 | 1 viol. | ✓ Clean |
Cc1ccc(Br)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1
|
| CHEMBL72618 | O15120 | 7.47 | 427.3 Da LogP 4.83 TPSA 90.1 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(C)=O)cc2)nc(N)n1
|
| CHEMBL73376 | O15120 | 7.47 | 389.7 Da LogP 5.19 TPSA 63.8 | 1 viol. | ✓ Clean |
Cc1ccc(Cl)cc1-c1cc(Nc2ccc(Br)cc2)nc(N)n1
|
| CHEMBL32894 | O15120 | 7.46 | 361.2 Da LogP 4.98 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
|
| CHEMBL193874 | O15120 | 7.40 | 360.2 Da LogP 5.39 TPSA 60.2 | 1 viol. | ✓ Clean |
COc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(Cl)cc2)c1
|
| CHEMBL284111 | O15120 | 7.40 | 353.2 Da LogP 5.45 TPSA 51.2 | 1 viol. | ✓ Clean |
COC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3s2)c1
|
| CHEMBL195457 | O15120 | 7.35 | 362.2 Da LogP 4.18 TPSA 86.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(Cl)cc2)n1
|
| CHEMBL193911 | O15120 | 7.30 | 367.8 Da LogP 4.94 TPSA 77.2 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(C=O)cc2)c1
|
| CHEMBL194604 | O15120 | 7.30 | 374.3 Da LogP 5.78 TPSA 60.2 | 1 viol. | ✓ Clean |
CCOc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(Cl)cc2)c1
|
| CHEMBL35165 | O15120 | 7.30 | 326.7 Da LogP 4.33 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1
|
| CHEMBL35564 | O15120 | 7.30 | 395.8 Da LogP 5.49 TPSA 65.8 | 1 viol. | ✓ Clean |
N#CCC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3s2)c1
|
| CHEMBL306107 | O15120 | 7.27 | 361.2 Da LogP 4.78 TPSA 73.1 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1
|
| CHEMBL36501 | O15120 | 7.22 | 390.7 Da LogP 4.59 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
Cc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(Br)cc2)n1
|
| CHEMBL418604 | O15120 | 7.22 | 374.2 Da LogP 4.73 TPSA 56.1 | ✓ Ro5 | ✓ Clean |
C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3n2C)c1
|
| CHEMBL32731 | O15120 | 7.16 | 307.4 Da LogP 4.12 TPSA 65.8 | ✓ Ro5 | ✓ Clean |
Cc1ccc(NC(=O)CC#N)cc1-c1nc2ccccc2s1
|
| CHEMBL286639 | O15120 | 7.12 | 375.2 Da LogP 5.37 TPSA 64.4 | 1 viol. | ✓ Clean |
CC#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
|
| CHEMBL32553 | O15120 | 7.12 | 375.2 Da LogP 5.37 TPSA 64.4 | 1 viol. | ✓ Clean |
C#CCCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
|
| CHEMBL75522 | O15120 | 7.12 | 370.8 Da LogP 4.01 TPSA 93.3 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cl)cc1-c1cc(Nc2ccc(CO)cc2)nc(N)n1
|
| CHEMBL76274 | O15120 | 7.10 | 366.8 Da LogP 4.01 TPSA 101.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1-c1cc(Nc2ccc3c[nH]nc3c2)nc(N)n1
|
| CHEMBL72992 | O15120 | 7.08 | 442.3 Da LogP 4.83 TPSA 105.6 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Br)cc1-c1cc(Nc2ccc(/C(C)=N\O)cc2)nc(N)…
|
| CHEMBL73574 | O15120 | 7.06 | 444.3 Da LogP 3.75 TPSA 122.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(=O)NO)cc2)nc(N)n1
|
| CHEMBL74932 | O15120 | 7.04 | 429.1 Da LogP 2.31 TPSA 113.5 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Br)cc1-c1cc(Nc2ccc(B(O)O)cc2)nc(N)n1
|
| CHEMBL193588 | O15120 | 7.00 | 369.9 Da LogP 4.62 TPSA 80.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(CO)cc2)c1
|
| CHEMBL33773 | O15120 | 7.00 | 340.8 Da LogP 4.64 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
C#CCOC(=O)Nc1ccc(C)c(-c2nc3cc(Cl)ccc3o2)c1
|
| CHEMBL35006 | O15120 | 7.00 | 325.8 Da LogP 4.31 TPSA 78.9 | ✓ Ro5 | ✓ Clean |
Cc1ccc2oc(-c3cc(NC(=O)CC#N)ccc3Cl)nc2c1
|
| CHEMBL35967 | O15120 | 7.00 | 360.2 Da LogP 4.56 TPSA 67.2 | ✓ Ro5 | ✓ Clean |
C#CCNC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
|
| CHEMBL418404 | O15120 | 7.00 | 359.2 Da LogP 5.15 TPSA 55.1 | 1 viol. | ✓ Clean |
C#CCCC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
|
| CHEMBL309911 | O15120 | 6.92 | 385.3 Da LogP 4.63 TPSA 73.1 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Br)cc1-c1cc(Nc2ccccc2)nc(N)n1
|
| CHEMBL34938 | O15120 | 6.92 | 407.8 Da LogP 5.09 TPSA 56.1 | 1 viol. | ✓ Clean |
C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3n2C…
|
| CHEMBL193589 | O15120 | 6.85 | 376.2 Da LogP 4.57 TPSA 86.0 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(Cl)cc2)n1
|
| CHEMBL35051 | O15120 | 6.85 | 394.7 Da LogP 5.35 TPSA 64.4 | 1 viol. | ✓ Clean |
C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3o2)…
|
| CHEMBL422414 | O15120 | 6.85 | 378.8 Da LogP 5.45 TPSA 63.8 | 1 viol. | ✓ Clean |
Cc1ccc(Cl)cc1-c1cc(Nc2ccc(C(F)(F)F)cc2)nc(N)n1
|
| CHEMBL73947 | O15120 | 6.82 | 328.8 Da LogP 4.57 TPSA 63.8 | ✓ Ro5 | ✓ Clean |
Cc1ccc(F)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1
|
| CHEMBL286925 | O15120 | 6.80 | 340.8 Da LogP 4.64 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3c(C)cccc3o2)c1
|
| CHEMBL34138 | O15120 | 6.77 | 362.2 Da LogP 5.05 TPSA 103.9 | 1 viol. | Alert |
[N-]=[N+]=NCC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2…
|
| CHEMBL34585 | O15120 | 6.72 | 340.8 Da LogP 4.64 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1
|
| CHEMBL33960 | O15120 | 6.70 | 386.8 Da LogP 5.81 TPSA 51.2 | 1 viol. | ✓ Clean |
COC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3s2)c1
|
| CHEMBL75714 | O15120 | 6.68 | 443.3 Da LogP 4.26 TPSA 110.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Br)cc1-c1cc(Nc2ccc(CC(=O)O)cc2)nc(N)n1
|
| CHEMBL75132 | O15120 | 6.64 | 398.9 Da LogP 4.45 TPSA 93.3 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cl)cc1-c1cc(Nc2ccc(CCCO)cc2)nc(N)n1
|
| CHEMBL193713 | O15120 | 6.62 | 339.8 Da LogP 5.04 TPSA 60.2 | 1 viol. | ✓ Clean |
COc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(C)cc2)c1
|
| CHEMBL194603 | O15120 | 6.58 | 353.8 Da LogP 4.55 TPSA 77.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(C=O)cc2)c1
|
| CHEMBL32938 | O15120 | 6.52 | 359.2 Da LogP 4.40 TPSA 70.7 | ✓ Ro5 | ✓ Clean |
Cn1c(-c2cc(NC(=O)CC#N)ccc2Cl)nc2cc(Cl)ccc21
|
| CHEMBL35582 | O15120 | 6.52 | 337.2 Da LogP 4.98 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
COC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
|
| CHEMBL305915 | O15120 | 6.40 | 458.3 Da LogP 3.68 TPSA 122.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Br)cc1-c1cc(Nc2ccc(CC(=O)NO)cc2)nc(N)n1
|
| CHEMBL34636 | O15120 | 6.40 | 316.7 Da LogP 4.63 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
COC(=O)Nc1ccc(Cl)c(-c2nc3ccc(C)cc3o2)c1
|
| CHEMBL308275 | O15120 | 6.35 | 391.7 Da LogP 4.59 TPSA 84.1 | ✓ Ro5 | ✓ Clean |
Nc1nc(Nc2ccc(Cl)cc2)cc(-c2cc(Br)ccc2O)n1
|
| CHEMBL193910 | O15120 | 6.31 | 353.9 Da LogP 5.43 TPSA 60.2 | 1 viol. | ✓ Clean |
CCOc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(C)cc2)c1
|
| CHEMBL33823 | O15120 | 6.30 | 316.7 Da LogP 4.63 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
COC(=O)Nc1ccc(Cl)c(-c2nc3c(C)cccc3o2)c1
|
| CHEMBL33877 | O15120 | 6.30 | 338.8 Da LogP 4.81 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
C#CCCC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1
|
| CHEMBL35458 | O15120 | 6.30 | 302.7 Da LogP 4.33 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
COC(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1
|
| CHEMBL286185 | O15120 | 6.26 | 316.7 Da LogP 4.63 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
COC(=O)Nc1ccc(C)c(-c2nc3cc(Cl)ccc3o2)c1
|
| CHEMBL77790 | O15120 | 6.24 | 398.9 Da LogP 4.15 TPSA 110.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cl)cc1-c1cc(Nc2ccc(CC(=O)O)cc2)nc(N)n1
|
| CHEMBL35453 | O15120 | 6.22 | 341.8 Da LogP 4.71 TPSA 103.9 | ✓ Ro5 | Alert |
Cc1ccc2oc(-c3cc(NC(=O)CN=[N+]=[N-])ccc3Cl)nc2c1
|
| CHEMBL305688 | O15120 | 6.21 | 389.7 Da LogP 5.19 TPSA 63.8 | 1 viol. | ✓ Clean |
Cc1ccc(Cl)cc1-c1cc(Nc2cccc(Br)c2)nc(N)n1
|
| CHEMBL290583 | O15120 | 6.19 | 350.2 Da LogP 4.73 TPSA 56.1 | ✓ Ro5 | ✓ Clean |
COC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3n2C)c1
|
| CHEMBL73912 | O15120 | 6.19 | 385.8 Da LogP 4.43 TPSA 116.2 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cl)cc1-c1cc(Nc2cccc([N+](=O)[O-])c2)nc…
|
| CHEMBL74931 | O15120 | 6.14 | 410.3 Da LogP 4.50 TPSA 96.8 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Br)cc1-c1cc(Nc2cccc(C#N)c2)nc(N)n1
|
| CHEMBL308100 | O15120 | 6.12 | 428.3 Da LogP 3.73 TPSA 116.1 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(N)=O)cc2)nc(N)n1
|
| CHEMBL34886 | O15120 | 6.10 | 370.7 Da LogP 5.35 TPSA 64.4 | 1 viol. | ✓ Clean |
COC(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ccc3o2)c1
|
| CHEMBL75170 | O15120 | 6.10 | 366.8 Da LogP 4.01 TPSA 101.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc3c[nH]nc3c2)n1
|
| CHEMBL35787 | O15120 | 6.02 | 336.2 Da LogP 4.55 TPSA 67.2 | ✓ Ro5 | ✓ Clean |
CNC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
|
| CHEMBL75467 | O15120 | 6.01 | 456.3 Da LogP 5.00 TPSA 94.6 | 1 viol. | ✓ Clean |
CCOc1ccc(Br)cc1-c1cc(Nc2ccc(/C(C)=N\OC)cc2)nc(N…
|
| CHEMBL35001 | O15120 | 6.00 | 316.7 Da LogP 4.63 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
COC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1
|
| FCN | P26647 | — | 138.1 Da LogP -0.09 TPSA 70.1 | ✓ Ro5 | ✓ Clean |
C[C@H]1[C@H](O1)P(=O)(O)O
|
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 |
|---|---|---|---|---|---|
| ZINC1491059 | 1.000 | 390.7 Da LogP 4.59 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
Cc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(Br)cc2)n1
|
| ZINC9088309 | 1.000 | 345.4 Da LogP 4.48 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)cc1
|
| ZINC347236 | 0.881 | 341.8 Da LogP 3.83 TPSA 86.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(C)cc2)n1
|
| ZINC626158 | 0.818 | 362.2 Da LogP 4.18 TPSA 86.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1-c1nc(N)nc(Nc2cccc(Cl)c2)n1
|
| ZINC381215 | 0.809 | 321.2 Da LogP 4.76 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
CC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
|
| ZINC9329423 | 0.796 | 331.4 Da LogP 4.23 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
Cc1ccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)cc1
|
| ZINC17015026 | 0.792 | 317.4 Da LogP 3.92 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
Cc1c(-c2nc(N)nc(Nc3ccccc3)n2)oc2ccccc12
|
| ZINC626150 | 0.783 | 377.8 Da LogP 4.68 TPSA 86.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc3ccccc3c2)n1
|
| ZINC9087132 | 0.780 | 351.8 Da LogP 4.57 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
Cc1c(-c2nc(N)nc(Nc3ccc(Cl)cc3)n2)oc2ccccc12
|
| ZINC4115682 | 0.771 | 372.8 Da LogP 3.43 TPSA 129.1 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc([N+](=O)[O-])cc…
|
| ZINC95545430 | 0.765 | 335.3 Da LogP 4.06 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
Cc1c(-c2nc(N)nc(Nc3ccc(F)cc3)n2)oc2ccccc12
|
| ZINC347250 | 0.762 | 265.7 Da LogP 1.82 TPSA 86.0 | ✓ Ro5 | ✓ Clean |
CNc1nc(N)nc(-c2cc(Cl)ccc2OC)n1
|
| ZINC9320649 | 0.759 | 361.4 Da LogP 4.32 TPSA 99.1 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)cc1
|
| ZINC1413897 | 0.750 | 314.8 Da LogP 4.81 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
CCC(=O)Nc1ccc(Cl)c(-c2nc3ccc(C)cc3o2)c1
|
| ZINC444477 | 0.740 | 300.7 Da LogP 4.50 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
CCC(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1
|
| ZINC626159 | 0.733 | 392.6 Da LogP 3.99 TPSA 97.0 | ✓ Ro5 | ✓ Clean |
Nc1nc(Nc2ccc(Br)cc2)nc(-c2cc(Cl)ccc2O)n1
|
| ZINC45887319 | 0.720 | 338.2 Da LogP 4.46 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
NC(=S)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
|
| ZINC347869 | 0.718 | 251.7 Da LogP 1.36 TPSA 99.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1-c1nc(N)nc(N)n1
|
| ZINC45887380 | 0.714 | 303.8 Da LogP 3.80 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1
|
| ZINC884883 | 0.712 | 314.8 Da LogP 4.89 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
CCCC(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1
|
| ZINC347264 | 0.711 | 279.7 Da LogP 2.21 TPSA 86.0 | ✓ Ro5 | ✓ Clean |
CCNc1nc(N)nc(-c2cc(Cl)ccc2OC)n1
|
| ZINC216795742 | 0.707 | 346.2 Da LogP 4.59 TPSA 52.3 | ✓ Ro5 | ✓ Clean |
C#CCOC(=O)c1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1
|
| ZINC1180973 | 0.691 | 359.8 Da LogP 4.37 TPSA 67.2 | ✓ Ro5 | ✓ Clean |
CCC(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1
|
| ZINC216795545 | 0.686 | 322.1 Da LogP 4.59 TPSA 52.3 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1
|
| ZINC8969561 | 0.685 | 331.4 Da LogP 4.23 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
Cc1cccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)c1
|
| ZINC2192990 | 0.681 | 293.8 Da LogP 2.60 TPSA 86.0 | ✓ Ro5 | ✓ Clean |
CCCNc1nc(N)nc(-c2cc(Cl)ccc2OC)n1
|
| ZINC347231 | 0.681 | 343.8 Da LogP 3.23 TPSA 106.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(Nc2nc(N)nc(-c3cc(Cl)ccc3O)n2)cc1
|
| ZINC1646446 | 0.676 | 346.2 Da LogP 4.85 TPSA 75.9 | ✓ Ro5 | ✓ Clean |
Nc1nc(Nc2ccc(Cl)cc2)cc(Nc2ccc(Cl)cc2)n1
|
| ZINC4842503 | 0.673 | 300.7 Da LogP 4.42 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
CC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1
|
| ZINC188969 | 0.667 | 338.8 Da LogP 4.99 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccco1
|
| ZINC226271540 | 0.667 | 293.2 Da LogP 4.84 TPSA 38.1 | ✓ Ro5 | ✓ Clean |
CNc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1
|
| ZINC724347 | 0.667 | 373.9 Da LogP 4.76 TPSA 67.2 | ✓ Ro5 | ✓ Clean |
CCCC(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1
|
| ZINC9331340 | 0.660 | 331.4 Da LogP 4.23 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
Cc1ccccc1Nc1nc(N)nc(-c2oc3ccccc3c2C)n1
|
| ZINC347213 | 0.659 | 348.2 Da LogP 3.88 TPSA 97.0 | ✓ Ro5 | ✓ Clean |
Nc1nc(Nc2ccc(Cl)cc2)nc(-c2cc(Cl)ccc2O)n1
|
| ZINC4038247 | 0.658 | 234.7 Da LogP 2.76 TPSA 63.8 | ✓ Ro5 | ✓ Clean |
Cc1cc(Nc2ccc(Cl)cc2)nc(N)n1
|
| ZINC70462070 | 0.654 | 302.7 Da LogP 3.81 TPSA 75.4 | ✓ Ro5 | ✓ Clean |
CC(=O)Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1
|
| ZINC389252 | 0.653 | 341.8 Da LogP 3.39 TPSA 86.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1-c1nc(N)nc(NCc2ccccc2)n1
|
| ZINC1675009 | 0.650 | 279.1 Da LogP 2.87 TPSA 63.8 | ✓ Ro5 | ✓ Clean |
Cc1cc(Nc2ccc(Br)cc2)nc(N)n1
|
| ZINC9013822 | 0.649 | 347.4 Da LogP 3.93 TPSA 99.1 | ✓ Ro5 | ✓ Clean |
COc1cccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)c1
|
| ZINC72441251 | 0.644 | 268.2 Da LogP 3.13 TPSA 63.8 | ✓ Ro5 | ✓ Clean |
Cc1cc(Nc2ccc(C(F)(F)F)cc2)nc(N)n1
|
| ZINC179643 | 0.643 | 349.8 Da LogP 4.80 TPSA 68.0 | ✓ Ro5 | ✓ Clean |
O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1cccnc1
|
| ZINC347249 | 0.640 | 333.8 Da LogP 3.53 TPSA 86.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1-c1nc(N)nc(NC2CCCCC2)n1
|
| ZINC16975681 | 0.636 | 331.4 Da LogP 4.17 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Nc2nc(N)nc(-c3cc4ccccc4o3)n2)cc1
|
| ZINC16976337 | 0.636 | 335.3 Da LogP 4.06 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
Cc1c(-c2nc(N)nc(Nc3ccccc3F)n2)oc2ccccc12
|
| ZINC9088137 | 0.636 | 345.4 Da LogP 4.54 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
Cc1cccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)c1C
|
| ZINC450934 | 0.635 | 321.2 Da LogP 4.76 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
CC(=O)Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1
|
| ZINC70462061 | 0.635 | 302.7 Da LogP 3.81 TPSA 75.4 | ✓ Ro5 | ✓ Clean |
CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1
|
| ZINC70462073 | 0.633 | 330.8 Da LogP 4.59 TPSA 75.4 | ✓ Ro5 | ✓ Clean |
CCCC(=O)Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1
|
| ZINC72437053 | 0.630 | 279.1 Da LogP 2.87 TPSA 63.8 | ✓ Ro5 | ✓ Clean |
Cc1cc(Nc2cccc(Br)c2)nc(N)n1
|
| ZINC1191336 | 0.627 | 397.8 Da LogP 4.87 TPSA 80.3 | ✓ Ro5 | ✓ Clean |
O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccco1
|
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.