Protein target profile

KP13_04479

Putative NADP-dependent oxidoreductase

Genome: KpKP13 Gene: AHE44353.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GQH2

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Length 345

Pocket druggability 0.989

Direct ligand evidence 0 59 total records

Functional annotation 0 EC 2 GO

Target summary

Promising target candidate with multiple supporting evidence streams.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

Independent pocket support: FPocket + P2Rank Both predictors report a high-scoring binding site (FPocket 0.99, P2Rank 0.99). Use the 3D pocket comparison to verify whether they identify the same site. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Strong predicted binding pocket FPocket selected-pocket score 0.99. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.99. Review the complete evidence below

Risks to review

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.

Terms and data sources used on 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 Target 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.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target: Hit
Human identity (%): 40.816 Lower values reduce human off-target concern.
Human E-value: 9.54e-07
Gut microbiome similarity: 2.5% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 0.0 Higher values support similarity to known essential genes.

Localization

Localization: Cytoplasmic

Structure confidence

ColabFold pLDDT: 96.75 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

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 0.989

Structure A0A0H3GQH2

Pocket Pocket 2

P2Rank 0.987

Structure A0A0H3GQH2

Pocket Pocket 1

ColabFold model

FPocket 0.943 · Pocket 21

P2Rank 0.986 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 120 / 4744 genomes with a hit

Prevalence 2.5%

Cross-references

External database identifiers for this protein, its structures, ligands, and metabolic reactions.

Sequence

UniProt A0A0H3GQH2

Sequence

Primary amino-acid sequence viewer.

MTDQPQRHRRWVLASRPHGEPTAENFRLEESEVPTPGPGQVLLRTVYLSLDPYMRGRMSDAPSYSPPVAIGAVMVGGTVSRVVSSNHADYQPGDWVLGYSGWQDYELSDGSGLVKLGDNPQHPSWSLGVLGMPGFTAYMGLLDIGQPKAGETLVVAAATGPVGATVGQIGKIKGCRTVGIAGGAEKCRYAVETLGFDLCLDHRADDFAEQLAQACPQGIDVYYENVGGKVFDAVLPLLNTAARVPVCGLVSGYNATGLPDGPDRLPLLMATILKKRIRMQGFIIGQDYGHRIAEFQQQMGRWVQEGKIKYREQLIDGLDQAPQALIGLLKGENFGKVVIRVAADD

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

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:0016628 Catalysis of an oxidation-reduction (redox) reaction in which a CH-CH group acts as a hydrogen or electron donor and reduces NAD or NADP.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

18 records

Show feature table

Start	End	DB	Term	Name
8	146	SUPERFAMILY	SSF50129	GroES-like
8	146	InterPro	IPR011032	GroES-like superfamily
296	340	SUPERFAMILY	SSF50129	GroES-like
296	340	InterPro	IPR011032	GroES-like superfamily
19	339	Gene3D	G3DSA:3.90.180.10	-
22	339	SMART	SM00829	PKS_ER_names_mod
22	339	InterPro	IPR020843	Polyketide synthase, enoylreductase domain
129	310	FunFam	G3DSA:3.40.50.720:FF:000121	Prostaglandin reductase 2
161	297	Pfam	PF00107	Zinc-binding dehydrogenase
161	297	InterPro	IPR013149	Alcohol dehydrogenase-like, C-terminal
127	306	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
127	306	InterPro	IPR036291	NAD(P)-binding domain superfamily
9	339	CDD	cd05288	PGDH
9	115	Pfam	PF16884	N-terminal domain of oxidoreductase
9	115	InterPro	IPR041694	Oxidoreductase, N-terminal domain
129	310	Gene3D	G3DSA:3.40.50.720	-
7	341	PANTHER	PTHR43205	PROSTAGLANDIN REDUCTASE
7	341	InterPro	IPR045010	Medium-chain dehydrogenase/reductase

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.

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Pocket score High Medium Low

How colors and pocket overlays are used

Uniform protein color marks the displayed model as a single molecular object.

Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.

Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.

'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.

'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.

'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.

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 #2

0.989

Likely same site as P2Rank 1 3.2 Å 46 shared residues 92% of smaller site

Unusual size

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Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.987

Likely same site as FPocket 2 3.2 Å 46 shared residues 92% of smaller site

Show in viewer

Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.986

Likely same site as FPocket 21 2.1 Å 43 shared residues 90% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.042

Show in viewer

Surrounding area

Site 3 P2Rank #3

0.018

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Surrounding area

All structural evidence 0 experimental · 2 predicted

Structural evidence

0 + 2

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 AF_A0A0H3GQH2	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_04479	ColabFold	—	—	full sequence	—	Loaded

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.

59 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 9 records from similar proteins

Structural ligands 9 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

5OP PDB via homolog 350.5 Da · LogP 3.46 · TPSA 91.7 Open detail RCSB PDB

BKZ PDB via homolog Detail RCSB PDB

CBW PDB via homolog Detail RCSB PDB

CIY PDB via homolog Detail RCSB PDB

IMN PDB via homolog Detail RCSB PDB

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in Target, 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
5OP RCSB PDB	2ZB4	Q8N8N7	350.5 Da LogP 3.46 TPSA 91.7	✓ Ro5	✓ Clean	`CCCCCC(=O)\C=C\[C@@H]1[C@@H](CC(=O)[C@H]1CC=CCC…`
BKZ RCSB PDB	6EOW	G1FCG0	164.2 Da LogP 1.91 TPSA 37.3	✓ Ro5	✓ Clean	`CC(=O)CCc1ccc(cc1)O`
CBW RCSB PDB	2W4Q	Q8N8N7	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…`
CIY RCSB PDB	4WGG	A0A096LNF0	178.2 Da LogP 1.61 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cc(ccc1O)/C=C/C=O`
IMN RCSB PDB	2ZB8	Q8N8N7	357.8 Da LogP 3.93 TPSA 68.5	✓ Ro5	✓ Clean	`Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)O`
LMR RCSB PDB	2W98	Q8N8N7	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@@H](C(=O)O)O)C(=O)O`
NCA RCSB PDB	2ZB7	Q8N8N7	122.1 Da LogP 0.18 TPSA 56.0	✓ Ro5	✓ Clean	`c1cc(cnc1)C(=O)N`
P1Z RCSB PDB	2W98	Q8N8N7	308.4 Da LogP 3.79 TPSA 40.6	✓ Ro5	Alert	`CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3`
RAL RCSB PDB	2Y05	Q14914	473.6 Da LogP 6.08 TPSA 70.0	1 viol.	✓ Clean	`c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5…`

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).

No ChEMBL hits found through similar proteins.

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
ZINC100004227 ZINC	1.000	308.4 Da LogP 3.79 TPSA 40.6	✓ Ro5	Alert	`CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O`
ZINC100013640 ZINC	1.000	350.5 Da LogP 3.46 TPSA 91.7	✓ Ro5	✓ Clean	`CCCCCC(=O)/C=C/[C@@H]1[C@H](C/C=C\CCCC(=O)O)C(=…`
ZINC100015711 ZINC	1.000	350.5 Da LogP 3.46 TPSA 91.7	✓ Ro5	✓ Clean	`CCCCCC(=O)/C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C…`
ZINC100015713 ZINC	1.000	350.5 Da LogP 3.46 TPSA 91.7	✓ Ro5	✓ Clean	`CCCCCC(=O)/C=C\[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=…`
ZINC100015715 ZINC	1.000	350.5 Da LogP 3.46 TPSA 91.7	✓ Ro5	✓ Clean	`CCCCCC(=O)/C=C\[C@@H]1[C@H](C/C=C\CCCC(=O)O)C(=…`
ZINC100015717 ZINC	1.000	350.5 Da LogP 3.46 TPSA 91.7	✓ Ro5	✓ Clean	`CCCCCC(=O)/C=C\[C@H]1[C@@H](O)CC(=O)[C@H]1C/C=C…`
ZINC13540213 ZINC	1.000	350.5 Da LogP 3.46 TPSA 91.7	✓ Ro5	✓ Clean	`CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C…`
ZINC13545845 ZINC	1.000	350.5 Da LogP 3.46 TPSA 91.7	✓ Ro5	✓ Clean	`CCCCCC(=O)/C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C…`
ZINC13546152 ZINC	1.000	350.5 Da LogP 3.46 TPSA 91.7	✓ Ro5	✓ Clean	`CCCCCC(=O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@H]1C/C=C…`
ZINC5820088 ZINC	1.000	350.5 Da LogP 3.46 TPSA 91.7	✓ Ro5	✓ Clean	`CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C…`
ZINC601283 ZINC	1.000	357.8 Da LogP 3.93 TPSA 68.5	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1`
ZINC2039408 ZINC	0.820	371.8 Da LogP 4.02 TPSA 57.5	✓ Ro5	✓ Clean	`COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12`
ZINC3800222 ZINC	0.820	386.8 Da LogP 3.69 TPSA 71.8	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)N(C)O)c(C)n2C(=O)c1ccc(Cl)…`
ZINC1606505 ZINC	0.818	324.4 Da LogP 3.49 TPSA 60.9	✓ Ro5	Alert	`CCCC[C@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O`
ZINC2041017 ZINC	0.818	324.4 Da LogP 3.49 TPSA 60.9	✓ Ro5	Alert	`CCCC[C@@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O`
ZINC3844684 ZINC	0.818	218.3 Da LogP 2.73 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)CCc1ccc(CCC(C)=O)cc1`
ZINC4475078 ZINC	0.813	323.3 Da LogP 3.27 TPSA 68.5	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccccc1`
ZINC601272 ZINC	0.811	415.8 Da LogP 3.47 TPSA 94.8	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(…`
ZINC13809379 ZINC	0.804	384.9 Da LogP 3.93 TPSA 51.5	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)N(C)C)c(C)n2C(=O)c1ccc(Cl)…`
ZINC38841852 ZINC	0.788	357.8 Da LogP 3.93 TPSA 68.5	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1cccc(Cl)c1`
ZINC608008 ZINC	0.788	372.8 Da LogP 3.35 TPSA 80.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)NO)c(C)n2C(=O)c1ccc(Cl)cc1`
ZINC3800230 ZINC	0.774	400.9 Da LogP 3.86 TPSA 60.8	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)N(C)OC)c(C)n2C(=O)c1ccc(Cl…`
ZINC7668515 ZINC	0.774	412.9 Da LogP 4.71 TPSA 51.5	✓ Ro5	✓ Clean	`CCN(CC)C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC…`
ZINC26728179 ZINC	0.759	399.9 Da LogP 4.79 TPSA 57.5	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)OC(C)C)c(C)n2C(=O)c1ccc(Cl…`
ZINC95556495 ZINC	0.750	434.9 Da LogP 3.76 TPSA 98.0	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(C/C(O)=N/S(C)(=O)=O)c(C)n2C(=O)c…`
ZINC21712089 ZINC	0.745	401.8 Da LogP 3.38 TPSA 77.8	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)OCCO)c(C)n2C(=O)c1ccc(Cl)c…`
ZINC3449464 ZINC	0.745	413.9 Da LogP 3.97 TPSA 74.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)OCC(C)=O)c(C)n2C(=O)c1ccc(…`
ZINC807965 ZINC	0.745	429.9 Da LogP 3.56 TPSA 83.8	✓ Ro5	✓ Clean	`COC(=O)COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(…`
ZINC807967 ZINC	0.745	414.8 Da LogP 2.87 TPSA 100.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)OCC(N)=O)c(C)n2C(=O)c1ccc(…`
ZINC6068955 ZINC	0.740	343.8 Da LogP 3.62 TPSA 79.5	✓ Ro5	✓ Clean	`Cc1c(CC(=O)O)c2cc(O)ccc2n1C(=O)c1ccc(Cl)cc1`
ZINC608072 ZINC	0.737	444.9 Da LogP 2.40 TPSA 117.9	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)N[C@@H](CO)C(=O)O)c(C)n2C(…`
ZINC185070 ZINC	0.733	272.3 Da LogP 3.29 TPSA 58.9	✓ Ro5	✓ Clean	`COc1cc(/C=C/c2ccc(O)c(OC)c2)ccc1O`
ZINC1156429 ZINC	0.732	396.9 Da LogP 4.12 TPSA 60.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)NC1CC1)c(C)n2C(=O)c1ccc(Cl…`
ZINC12886723 ZINC	0.732	400.9 Da LogP 3.91 TPSA 69.6	✓ Ro5	✓ Clean	`CCONC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc…`
ZINC12929606 ZINC	0.732	398.9 Da LogP 4.37 TPSA 60.3	✓ Ro5	✓ Clean	`CCCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc…`
ZINC13809383 ZINC	0.732	428.9 Da LogP 3.13 TPSA 86.6	✓ Ro5	✓ Clean	`COC(=O)CNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(…`
ZINC2191012 ZINC	0.732	414.9 Da LogP 3.61 TPSA 69.6	✓ Ro5	✓ Clean	`COCCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)c…`
ZINC27149553 ZINC	0.732	476.9 Da LogP 4.55 TPSA 100.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)Oc1ccc(C(N)=O)cc1)c(C)n2C(…`
ZINC100013581 ZINC	0.731	352.5 Da LogP 3.68 TPSA 91.7	✓ Ro5	✓ Clean	`CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCC…`
ZINC100598502 ZINC	0.731	352.5 Da LogP 3.68 TPSA 91.7	✓ Ro5	✓ Clean	`CCCCCC(=O)/C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCC…`
ZINC2031198 ZINC	0.727	336.4 Da LogP 3.99 TPSA 57.7	✓ Ro5	✓ Clean	`CCCCC1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O`
ZINC100078426 ZINC	0.719	454.9 Da LogP 3.45 TPSA 94.9	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)ON1C(=O)CCC1=O)c(C)n2C(=O)…`
ZINC12797932 ZINC	0.719	439.9 Da LogP 3.62 TPSA 54.8	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)N1CCN(C)CC1)c(C)n2C(=O)c1c…`
ZINC12892334 ZINC	0.719	442.9 Da LogP 3.52 TPSA 86.6	✓ Ro5	✓ Clean	`COC(=O)[C@@H](C)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc…`
ZINC12892339 ZINC	0.719	442.9 Da LogP 3.52 TPSA 86.6	✓ Ro5	✓ Clean	`COC(=O)[C@H](C)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2…`
ZINC13441196 ZINC	0.719	428.9 Da LogP 3.73 TPSA 80.6	✓ Ro5	✓ Clean	`CC[C@@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2…`
ZINC5557532 ZINC	0.719	412.9 Da LogP 4.76 TPSA 60.3	✓ Ro5	✓ Clean	`CC[C@H](C)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2cc…`
ZINC784144 ZINC	0.719	413.9 Da LogP 2.44 TPSA 103.4	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)NCC(N)=O)c(C)n2C(=O)c1ccc(…`
ZINC9634821 ZINC	0.719	427.9 Da LogP 4.36 TPSA 74.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)O[C@@H](C)C(C)=O)c(C)n2C(=…`
ZINC9634822 ZINC	0.719	427.9 Da LogP 4.36 TPSA 74.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)O[C@H](C)C(C)=O)c(C)n2C(=O…`

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.