Protein target profile

PA3330

short-chain dehydrogenase

Genome: NC_002516.2

Gene: PA3330 3D evidence: AlphaFold DB model UniProt Q9HYR5

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Length 304

Pocket druggability 0.71

Ligand records 150

EC / GO 0 / 1

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

4 signals

How to read this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal TPW pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Overview

Basic information about this protein and its source genome.

Accession: PA3330
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3330
Status: annotated
Amino acids: 304
3D evidence: AlphaFold DB model

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.

Target profile

Computed evidence for target prioritization.

Human off-target: Hit
Human identity (%): 47.17
Human E-value: 2.02e-06
Gut microbiome off-target: Hit
Essential (DEG): N
Localization: Cytoplasmic

Selected pocket evidence

The selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

FPocket 0.71

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MLFTSKPLSPQGRHVLITGASSGLGRETALHLAEQGFQVIAGVRRQEDGERLANACPSGRISTLLIDVTDEESIGRAAAQVAEKVGDTGLWGLVNNAGICISAPLECVSSDLLRRQLEVNLIGQLAVTRAILPLLRRGGAARLVNVTSGLGSVAIPYLGAYSAAQFAKEGVSDALRRELAPMGIQVSVVSPGAIWTPIWGKIASEGERALADAPDAVADLYRDTYLRFLQANEDGARNSATKPADVAAAVHAALTAAKPRTRYRVGADVRRGTLLARLLPDSVIDGMFRPIVTAAPAAKEEQRA

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.

Sequence Features

Domain/signature hits from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
8	289	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
8	289	InterPro	IPR036291	NAD(P)-binding domain superfamily
14	204	Pfam	PF00106	short chain dehydrogenase
14	204	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
88	99	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
88	99	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
135	151	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
135	151	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
182	199	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
182	199	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
161	180	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
161	180	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
14	31	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
14	31	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
11	290	PANTHER	PTHR43313	SHORT-CHAIN DEHYDROGENASE/REDUCTASE FAMILY 9C
13	282	Gene3D	G3DSA:3.40.50.720	-

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.

Loading 3D structure...

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Structural evidence

0 + 1

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold DB PA3330	AlphaFold DB	—	—	full sequence	—	Viewing

Pocket details Inspect a specific pocket, or open the full viewer

Binding pockets · FPocket

Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Site 1 FPocket #1

0.71

Show in viewer

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.

150 records

Chemistry signal

Bioactivity evidence is available for this target.

Direct evidence 0 150 via homologs

Structural ligands 0 0 loaded crystals

Bioactive compounds 100 50 ZINC proposed compounds

Drug-like & clean 74 3 PAINS alerts

Best available ligand signal

CHEMBL441687 ChEMBL via homolog pchembl 9.40 822.9 Da · LogP 2.25 · TPSA 267.0 Open detail ChEMBL

Detail ChEMBL CHEMBL441687 ChEMBL via homolog · pchembl 9.40

Detail ChEMBL CBW ChEMBL via homolog · pchembl 8.92

Detail ChEMBL CHEMBL4459887 ChEMBL via homolog · pchembl 8.57

Detail ChEMBL CHEMBL4574253 ChEMBL via homolog · pchembl 8.57

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
CHEMBL441687 ChEMBL	P80365	9.40	822.9 Da LogP 2.25 TPSA 267.0	3 viol.	✓ Clean	`CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H…`
CBW ChEMBL	P80365	8.92	470.7 Da LogP 6.41 TPSA 74.6	1 viol.	✓ Clean	`CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1O)C)C…`
CHEMBL4459887 ChEMBL	P51658	8.57	488.0 Da LogP 5.95 TPSA 83.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1c(…`
CHEMBL4574253 ChEMBL	P51658	8.57	470.0 Da LogP 5.81 TPSA 83.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1cc…`
CHEMBL1269273 ChEMBL	P80365	8.54	541.8 Da LogP 6.75 TPSA 83.9	2 viol.	✓ Clean	`CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[…`
CHEMBL373257 ChEMBL	P80365	8.52	497.5 Da LogP 6.23 TPSA 69.6	1 viol.	✓ Clean	`Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F…`
CHEMBL1271410 ChEMBL	P80365	8.31	536.2 Da LogP 6.99 TPSA 75.6	2 viol.	✓ Clean	`CON[C@@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@…`
CHEMBL4464314 ChEMBL	P51658	8.25	523.9 Da LogP 6.22 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccc(Cl)c3)c2)s1)…`
CHEMBL4546082 ChEMBL	P51658	8.21	523.9 Da LogP 6.22 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)s1)…`
CHEMBL1761313 ChEMBL	P80365	8.12	455.5 Da LogP 4.92 TPSA 64.8	✓ Ro5	✓ Clean	`CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C…`
CHEMBL4529443 ChEMBL	P51658	8.10	503.5 Da LogP 5.88 TPSA 83.5	2 viol.	✓ Clean	`Cc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F…`
CHEMBL4513439 ChEMBL	Q62730	8.05	543.5 Da LogP 5.99 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cc(NS(=O)(=O)c3ccc(F)cc3)c(F)cc2F)…`
CHEMBL4538007 ChEMBL	P51658	8.05	488.0 Da LogP 5.95 TPSA 83.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1c(…`
CHEMBL4447938 ChEMBL	Q62730	8.00	514.5 Da LogP 5.44 TPSA 107.3	2 viol.	✓ Clean	`N#Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(…`
CHEMBL4457145 ChEMBL	P51658	8.00	503.5 Da LogP 5.88 TPSA 83.5	2 viol.	✓ Clean	`Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)…`
CHEMBL4518587 ChEMBL	Q62730	8.00	507.5 Da LogP 5.71 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2ccccc2NS(=O)(=O)c2ccc(F)cc2)s1)c1c…`
CHEMBL597481 ChEMBL	P80365	8.00	436.6 Da LogP 4.82 TPSA 69.6	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)C(CC(=O)O)CC21CCN(C(=O)NC2C3CC4CC(C…`
CHEMBL1689172 ChEMBL	P80365	7.96	554.7 Da LogP 6.18 TPSA 122.5	2 viol.	✓ Clean	`CC1(C)[C@@H](Oc2noc(=O)[nH]2)CC[C@]2(C)[C@H]3C(…`
CHEMBL1689280 ChEMBL	P80365	7.96	512.7 Da LogP 5.68 TPSA 86.7	2 viol.	✓ Clean	`CN(O)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O…`
CHEMBL4552641 ChEMBL	P51658	7.94	557.5 Da LogP 6.59 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2…`
CHEMBL4450585 ChEMBL	P51658	7.85	652.4 Da LogP 7.23 TPSA 92.7	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F…`
CHEMBL1269877 ChEMBL	P80365	7.84	536.2 Da LogP 6.99 TPSA 75.6	2 viol.	✓ Clean	`CON[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@]…`
CHEMBL1689282 ChEMBL	P80365	7.82	583.8 Da LogP 5.94 TPSA 125.7	2 viol.	✓ Clean	`CN(O)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O…`
CHEMBL4459275 ChEMBL	P51658	7.82	514.5 Da LogP 5.44 TPSA 107.3	2 viol.	✓ Clean	`N#Cc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c…`
CHEMBL4462505 ChEMBL	P51658	7.82	507.5 Da LogP 5.71 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)s1)c…`
CHEMBL1689283 ChEMBL	P80365	7.77	484.7 Da LogP 5.75 TPSA 92.4	1 viol.	✓ Clean	`CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5…`
CHEMBL384650 ChEMBL	P80365	7.70	341.5 Da LogP 3.54 TPSA 66.2	✓ Ro5	✓ Clean	`CC1(C)C(=O)N(C2CCCCCC2)CC1COc1ccc(C#N)cn1`
CHEMBL4285743 ChEMBL	P51658	7.61	573.5 Da LogP 6.47 TPSA 92.7	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)c…`
CHEMBL4441152 ChEMBL	P51658	7.56	507.5 Da LogP 5.71 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)s1)c…`
CHEMBL4466918 ChEMBL	P51658	7.55	514.5 Da LogP 5.44 TPSA 107.3	2 viol.	✓ Clean	`N#Cc1ccccc1S(=O)(=O)Nc1cccc(-c2ccc(C(=O)c3cc(F)…`
CHEMBL2391969 ChEMBL	P80365	7.52	467.4 Da LogP 5.54 TPSA 69.6	1 viol.	✓ Clean	`Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(C(C)(F)…`
CHEMBL4441357 ChEMBL	P51658	7.52	514.5 Da LogP 5.44 TPSA 107.3	2 viol.	✓ Clean	`N#Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(C(=O)c4cc(F)c(F…`
CHEMBL4582194 ChEMBL	P51658	7.52	471.5 Da LogP 5.43 TPSA 83.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1c(…`
CHEMBL1761321 ChEMBL	P80365	7.51	441.5 Da LogP 4.53 TPSA 64.8	✓ Ro5	✓ Clean	`CCS(=O)(=O)CC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)…`
CHEMBL1689279 ChEMBL	P80365	7.48	497.7 Da LogP 5.26 TPSA 101.3	1 viol.	✓ Clean	`CC1(C)NC(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C…`
CHEMBL4287575 ChEMBL	P51658	7.47	373.4 Da LogP 5.25 TPSA 53.1	1 viol.	✓ Clean	`O=C(c1ccc(-c2cccc3[nH]ccc23)s1)c1cc(F)c(F)c(O)c…`
CHEMBL4292910 ChEMBL	P51658	7.47	373.4 Da LogP 5.25 TPSA 53.1	1 viol.	✓ Clean	`O=C(c1ccc(-c2ccc3[nH]ccc3c2)s1)c1cc(F)c(F)c(O)c…`
CHEMBL3629586 ChEMBL	Q62730	7.42	555.5 Da LogP 6.33 TPSA 92.7	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)c…`
CHEMBL4453509 ChEMBL	P51658	7.36	524.9 Da LogP 5.62 TPSA 96.4	2 viol.	✓ Clean	`O=C(c1ccc(-c2ccc(NS(=O)(=O)c3ccc(Cl)nc3)cc2)s1)…`
CHEMBL1689284 ChEMBL	P80365	7.35	482.7 Da LogP 5.96 TPSA 89.3	1 viol.	✓ Clean	`CC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@…`
CHEMBL4471724 ChEMBL	P51658	7.33	524.9 Da LogP 5.62 TPSA 96.4	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Cl)nc3)c2)s1)…`
CHEMBL3629587 ChEMBL	Q62730	7.31	539.5 Da LogP 6.45 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2…`
CHEMBL4441313 ChEMBL	Q62730	7.30	524.9 Da LogP 5.62 TPSA 96.4	2 viol.	✓ Clean	`O=C(c1ccc(-c2ccccc2NS(=O)(=O)c2ccc(Cl)nc2)s1)c1…`
CHEMBL4470668 ChEMBL	P51658	7.30	550.5 Da LogP 5.72 TPSA 107.3	2 viol.	✓ Clean	`N#Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(C(=O)c4cc(F)c(F)…`
CHEMBL3289873 ChEMBL	P51658	7.27	385.5 Da LogP 4.85 TPSA 49.8	✓ Ro5	✓ Clean	`COc1cccc(-c2cc(C)c(C(=O)N(C)Cc3cccc(O)c3)s2)c1F`
CHEMBL3629591 ChEMBL	P51658	7.26	449.5 Da LogP 4.84 TPSA 83.5	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)C2CC2)cc(-c2ccc(C(=O)c3c(F)ccc(…`
CHEMBL4286251 ChEMBL	P51658	7.24	378.4 Da LogP 5.09 TPSA 57.5	1 viol.	✓ Clean	`Cc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc(C)c1O`
CHEMBL4443361 ChEMBL	P51658	7.24	514.5 Da LogP 5.44 TPSA 107.3	2 viol.	✓ Clean	`N#Cc1ccc(S(=O)(=O)Nc2ccccc2-c2ccc(C(=O)c3cc(F)c…`
CHEMBL425772 ChEMBL	P80365	7.22	469.7 Da LogP 6.38 TPSA 80.4	1 viol.	✓ Clean	`CC1(C)[C@@H](N)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5…`
CHEMBL4584616 ChEMBL	P51658	7.22	560.9 Da LogP 5.90 TPSA 96.4	2 viol.	✓ Clean	`O=C(c1ccc(-c2cc(NS(=O)(=O)c3ccc(Cl)nc3)c(F)cc2F…`
CHEMBL1270688 ChEMBL	P80365	7.21	527.7 Da LogP 6.40 TPSA 92.7	2 viol.	✓ Clean	`CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[…`
CHEMBL4584367 ChEMBL	P51658	7.10	429.4 Da LogP 3.35 TPSA 106.7	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F…`
CHEMBL4461477 ChEMBL	P51658	7.09	453.5 Da LogP 5.29 TPSA 83.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1cc…`
CHEMBL4283851 ChEMBL	P51658	7.05	433.2 Da LogP 6.08 TPSA 46.5	1 viol.	✓ Clean	`COc1c(Cl)cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c…`
CHEMBL4160328 ChEMBL	P80365	7.00	259.4 Da LogP 3.24 TPSA 20.3	✓ Ro5	✓ Clean	`O=C(C1CCCCC1)N1CC2C3C=CC(CC3)C2C1`
CHEMBL4170932 ChEMBL	P80365	7.00	261.4 Da LogP 3.46 TPSA 20.3	✓ Ro5	✓ Clean	`O=C(C1CCCCC1)N1CC2C3CCC(CC3)C2C1`
CHEMBL1689173 ChEMBL	P80365	6.98	526.8 Da LogP 6.32 TPSA 98.5	2 viol.	✓ Clean	`CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[…`
CHEMBL1271303 ChEMBL	P80365	6.91	485.7 Da LogP 5.83 TPSA 86.6	1 viol.	✓ Clean	`CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5…`
CHEMBL3629592 ChEMBL	P51658	6.89	463.5 Da LogP 4.87 TPSA 74.7	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(N(C)S(=…`
CHEMBL246047 ChEMBL	P51661	6.85	391.9 Da LogP 3.89 TPSA 75.6	✓ Ro5	✓ Clean	`CC(C)(Oc1ccccc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](C(=…`
CBO ChEMBL	P80365	6.77	570.8 Da LogP 6.83 TPSA 118.0	2 viol.	✓ Clean	`CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1OC(=O…`
CHEMBL200513 ChEMBL	P80365	6.75	329.5 Da LogP 5.57 TPSA 30.7	1 viol.	✓ Clean	`CCCCCC12CCC(c3nnc4n3CCCCCC4)(CC1)CC2`
CHEMBL1689277 ChEMBL	P80365	6.71	658.8 Da LogP 6.80 TPSA 118.6	2 viol.	✓ Clean	`CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[…`
CHEMBL207413 ChEMBL	P80365	6.70	512.7 Da LogP 6.98 TPSA 80.7	2 viol.	✓ Clean	`CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[…`
CHEMBL256090 ChEMBL	P80365	6.67	323.5 Da LogP 4.95 TPSA 30.7	✓ Ro5	✓ Clean	`Cc1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1`
CHEMBL372768 ChEMBL	P80365	6.64	438.0 Da LogP 5.64 TPSA 69.6	1 viol.	✓ Clean	`Clc1ccc(-c2noc(C34CCC(c5nnc6n5CCCCCC6)(CC3)CC4)…`
CHEMBL1270589 ChEMBL	P80365	6.57	497.7 Da LogP 7.05 TPSA 76.0	1 viol.	✓ Clean	`CO/N=C1\CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](…`
CHEMBL382614 ChEMBL	P80365	6.55	604.8 Da LogP 8.29 TPSA 89.9	2 viol.	✓ Clean	`COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C…`
CHEMBL1761135 ChEMBL	P80365	6.54	345.5 Da LogP 4.54 TPSA 50.9	✓ Ro5	✓ Clean	`CC(O)CCCC12CCC(c3nnc4n3CCCCCC4)(CC1)CC2`
CHEMBL4519897 ChEMBL	P51658	6.52	470.0 Da LogP 5.81 TPSA 83.5	1 viol.	✓ Clean	`O=C(c1ccc(Cl)c(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3c…`
CHEMBL493512 ChEMBL	P80365	6.48	468.7 Da LogP 6.62 TPSA 71.4	1 viol.	✓ Clean	`CC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@…`
CHEMBL240269 ChEMBL	P80365	6.42	278.4 Da LogP 3.43 TPSA 41.5	✓ Ro5	✓ Clean	`O=C1N=C(Nc2ccccc2F)SC1C1CCCC1`
CHEMBL1911698 ChEMBL	P80365	6.41	344.4 Da LogP 4.72 TPSA 56.9	✓ Ro5	✓ Clean	`N#Cc1c(O)nc(SCc2ccccc2)c2c1-c1ccccc1CC2`
CHEMBL1563246 ChEMBL	P80365	6.40	330.5 Da LogP 3.69 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C…`
CHEMBL2035569 ChEMBL	P80365	6.40	490.7 Da LogP 5.40 TPSA 98.0	1 viol.	✓ Clean	`C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C(=O)…`
CHEMBL1270093 ChEMBL	P80365	6.34	511.7 Da LogP 6.56 TPSA 83.5	2 viol.	✓ Clean	`CC(=O)N[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[…`
CHEMBL1761142 ChEMBL	P80365	6.34	475.9 Da LogP 6.83 TPSA 39.9	1 viol.	✓ Clean	`Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(COc3ccc(Cl)cc…`
CHEMBL2440888 ChEMBL	P80365	6.31	330.5 Da LogP 3.69 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C…`
CHEMBL256515 ChEMBL	P80365	6.30	309.5 Da LogP 4.56 TPSA 30.7	✓ Ro5	✓ Clean	`Cc1ccc(C2(c3nnc4n3CCCCCC4)CCCC2)cc1`
CHEMBL597063 ChEMBL	P80365	6.29	436.6 Da LogP 4.82 TPSA 69.6	✓ Ro5	✓ Clean	`Cc1cccc2c1C(CC(=O)O)CC21CCN(C(=O)NC2C3CC4CC(C3)…`
CHEMBL240053 ChEMBL	P80365	6.28	292.4 Da LogP 3.82 TPSA 41.5	✓ Ro5	✓ Clean	`O=C1N=C(Nc2ccccc2F)SC1C1CCCCC1`
CHEMBL245647 ChEMBL	P51661	6.27	391.9 Da LogP 3.89 TPSA 75.6	✓ Ro5	✓ Clean	`CC(C)(Oc1cccc(Cl)c1)C(=O)N[C@H]1C2CC3CC1C[C@](C…`
CHEMBL246678 ChEMBL	P80365	6.26	433.9 Da LogP 3.41 TPSA 92.8	✓ Ro5	✓ Clean	`CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](…`
CHEMBL246888 ChEMBL	P80365	6.24	469.0 Da LogP 2.88 TPSA 101.6	✓ Ro5	✓ Clean	`CC(C)(Oc1ccccc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](C(=…`
CHEMBL256292 ChEMBL	P80365	6.21	343.9 Da LogP 5.30 TPSA 30.7	1 viol.	✓ Clean	`Clc1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1`
CHEMBL218570 ChEMBL	P80365	6.20	490.5 Da LogP 3.62 TPSA 96.9	✓ Ro5	✓ Clean	`CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](c2nnn[nH]2)(C4…`
CHEMBL2402465 ChEMBL	P80365	6.16	482.7 Da LogP 4.92 TPSA 81.6	✓ Ro5	✓ Clean	`C=C1[C@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(NC…`
CHEMBL2023587 ChEMBL	P80365	6.14	521.1 Da LogP 4.46 TPSA 90.0	1 viol.	✓ Clean	`CN(C(=O)N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1…`
CHEMBL376695 ChEMBL	P51661	6.11	494.6 Da LogP 3.40 TPSA 85.8	✓ Ro5	✓ Clean	`CC(C)(C(=O)N[C@H]1C2C[C@H]3CC1C[C@@](C(=O)O)(C2…`
CHEMBL2023585 ChEMBL	P80365	6.07	483.0 Da LogP 4.36 TPSA 90.0	✓ Ro5	✓ Clean	`CN(C(=O)N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1…`
CHEMBL4170544 ChEMBL	P80365	6.00	271.4 Da LogP 3.09 TPSA 20.3	✓ Ro5	✓ Clean	`O=C(C1CCCCC1)N1CC2C3C=CC(C4CC34)C2C1`
CHEMBL2041362 ChEMBL	P51658	—	467.5 Da LogP 6.39 TPSA 86.6	1 viol.	✓ Clean	`O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc2…`
CHEMBL2041367 ChEMBL	P51658	—	492.6 Da LogP 6.26 TPSA 110.4	1 viol.	✓ Clean	`N#Cc1ccccc1S(=O)(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cc…`
CHEMBL2041373 ChEMBL	P51658	—	483.5 Da LogP 6.09 TPSA 106.9	1 viol.	✓ Clean	`O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc2…`
CHEMBL2041379 ChEMBL	P51658	—	473.5 Da LogP 5.89 TPSA 86.6	1 viol.	✓ Clean	`O=S(=O)(CC(F)(F)F)Nc1cccc(-c2c(O)ccc3cc(-c4cccc…`
CHEMBL456414 ChEMBL	Q9BPW9	—	358.5 Da LogP 4.67 TPSA 63.6	✓ Ro5	Alert	`C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC1=C(O)…`
CHEMBL456619 ChEMBL	Q9BPW9	—	344.5 Da LogP 5.75 TPSA 49.7	1 viol.	Alert	`COc1ccc(O)c(O)c1/C=C1\[C@@H](C)CC[C@H]2C(C)(C)C…`
CHEMBL456844 ChEMBL	Q9BPW9	—	340.5 Da LogP 5.07 TPSA 35.5	1 viol.	✓ Clean	`CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C1\C=C2O…`
CHEMBL456845 ChEMBL	Q9BPW9	—	384.5 Da LogP 5.58 TPSA 44.8	1 viol.	✓ Clean	`COc1c(C[C@H]2C(C)=CC[C@H]3C(C)(C)CCC[C@]23C)cc2…`
CHEMBL514876 ChEMBL	Q9BPW9	—	358.5 Da LogP 4.67 TPSA 63.6	✓ Ro5	Alert	`COC1=CC(=O)C(O)=C(/C=C2\[C@@H](C)CC[C@H]3C(C)(C…`

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
ZINC13513933 ZINC	1.000	330.5 Da LogP 3.69 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(…`
ZINC2116247 ZINC	1.000	330.5 Da LogP 3.69 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4…`
ZINC2287 ZINC	1.000	330.5 Da LogP 3.69 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(…`
ZINC239339033 ZINC	1.000	822.9 Da LogP 2.25 TPSA 267.0	3 viol.	✓ Clean	`CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H…`
ZINC239339034 ZINC	1.000	822.9 Da LogP 2.25 TPSA 267.0	3 viol.	✓ Clean	`CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H…`
ZINC239339035 ZINC	1.000	822.9 Da LogP 2.25 TPSA 267.0	3 viol.	✓ Clean	`CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H…`
ZINC239339036 ZINC	1.000	822.9 Da LogP 2.25 TPSA 267.0	3 viol.	✓ Clean	`CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H…`
ZINC252429306 ZINC	1.000	330.5 Da LogP 3.69 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(…`
ZINC253497764 ZINC	1.000	330.5 Da LogP 3.69 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(…`
ZINC35052114 ZINC	1.000	330.5 Da LogP 3.69 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C…`
ZINC3881614 ZINC	1.000	330.5 Da LogP 3.69 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C…`
ZINC4026004 ZINC	1.000	330.5 Da LogP 3.69 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C…`
ZINC4026005 ZINC	1.000	330.5 Da LogP 3.69 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(…`
ZINC4026006 ZINC	1.000	330.5 Da LogP 3.69 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(…`
ZINC5186662 ZINC	1.000	330.5 Da LogP 3.69 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(…`
ZINC586491 ZINC	1.000	330.5 Da LogP 3.69 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C…`
ZINC8612467 ZINC	1.000	330.5 Da LogP 3.69 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(…`
ZINC3927795 ZINC	0.837	332.4 Da LogP 3.19 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]…`
ZINC13513592 ZINC	0.788	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]…`
ZINC13545841 ZINC	0.788	344.5 Da LogP 2.87 TPSA 71.4	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@…`
ZINC13719178 ZINC	0.788	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@…`
ZINC1903846752 ZINC	0.788	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]…`
ZINC245190540 ZINC	0.788	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]…`
ZINC245190541 ZINC	0.788	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@…`
ZINC253537545 ZINC	0.788	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@@]2…`
ZINC4095972 ZINC	0.788	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@…`
ZINC4095974 ZINC	0.788	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]…`
ZINC4535828 ZINC	0.788	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@@]…`
ZINC5529866 ZINC	0.788	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]…`
ZINC8580676 ZINC	0.788	346.5 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]…`
ZINC118934251 ZINC	0.774	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@…`
ZINC257358511 ZINC	0.774	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]…`
ZINC257358512 ZINC	0.774	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@@]2…`
ZINC257358513 ZINC	0.774	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@…`
ZINC4691931 ZINC	0.774	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]…`
ZINC8612985 ZINC	0.774	348.5 Da LogP 3.64 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]…`
ZINC91966286 ZINC	0.767	250.4 Da LogP 2.15 TPSA 46.3	✓ Ro5	✓ Clean	`N[C@H]1CN(C(=O)C2CCCCCC2)C[C@@H]1C1CC1`
ZINC12656115 ZINC	0.759	372.5 Da LogP 4.27 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)=O)CC[C@@H]2[C…`
ZINC139023286 ZINC	0.759	390.5 Da LogP 3.29 TPSA 72.8	✓ Ro5	✓ Clean	`COC(OC)C(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[…`
ZINC2382311774 ZINC	0.759	390.5 Da LogP 3.29 TPSA 72.8	✓ Ro5	✓ Clean	`COC(OC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC…`
ZINC2382311775 ZINC	0.759	390.5 Da LogP 3.29 TPSA 72.8	✓ Ro5	✓ Clean	`COC(OC)C(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)C…`
ZINC2382311776 ZINC	0.759	390.5 Da LogP 3.29 TPSA 72.8	✓ Ro5	✓ Clean	`COC(OC)C(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC…`
ZINC253499514 ZINC	0.759	372.5 Da LogP 4.27 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)=O)CC[C@@H]2[C…`
ZINC253499515 ZINC	0.759	372.5 Da LogP 4.27 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)=O)CC[C@@H]2[C…`
ZINC257357229 ZINC	0.759	390.5 Da LogP 3.29 TPSA 72.8	✓ Ro5	✓ Clean	`COC(OC)C(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC…`
ZINC257357230 ZINC	0.759	390.5 Da LogP 3.29 TPSA 72.8	✓ Ro5	✓ Clean	`COC(OC)C(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC…`
ZINC257357231 ZINC	0.759	390.5 Da LogP 3.29 TPSA 72.8	✓ Ro5	✓ Clean	`COC(OC)C(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC…`
ZINC257357232 ZINC	0.759	390.5 Da LogP 3.29 TPSA 72.8	✓ Ro5	✓ Clean	`COC(OC)C(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC…`
ZINC4744081 ZINC	0.759	372.5 Da LogP 4.27 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@@H]1C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[C…`
ZINC82078692 ZINC	0.759	372.5 Da LogP 4.27 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@H]1C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[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.