KpKP13 Protein target profile

Aldo/keto reductase family protein

Accession: KP13_03067

Gene: AHE44940.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GRS9

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Length 289

Pocket druggability (P2Rank · AlphaFold DB model) 0.917

Direct ligand evidence 0 62 total records

Functional annotation 0 EC 1 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: P2Rank + FPocket Both predictors report a high-scoring binding site (P2Rank 0.92, FPocket 0.94). 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 0.94. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.92. 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 (%): 47.297 Lower values reduce human off-target concern.
Human E-value: 3.43e-13
Gut microbiome similarity: 5.6% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 83.391 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 96.17 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

P2Rank's binding-site probability is the primary druggability signal shown across the app; FPocket's druggability score is shown alongside it for comparison. Both estimate small-molecule pocket quality after applying the curated structure priority — neither is experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

Druggability (P2Rank) 0.917

Structure A0A0H3GRS9

Pocket Pocket 1

Druggability (FPocket) 0.936

Structure A0A0H3GRS9

Pocket Pocket 15

ColabFold model

P2Rank 0.914 · Pocket 1

FPocket 0.857 · Pocket 11

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 268 / 4744 genomes with a hit

Prevalence 5.6%

Sequence

Primary amino-acid sequence viewer.

MEYSVLSNARKMPMLGFGVFKVTDKAECKQAVLNAIRTGYRLIDTAAVYDNEDAVGEAVREAIAEGLCTREALFITSKLWVQDMANTGMAKAGIAASLKKSGLEYFDLYLLHQAMGDYFSAWRALEEAYEAGTLKAIGVSNFYPHVLANFCETVRIRPMVNQVELHPYFAQPAALEAMKHYHVQPEAWAPLGGGRHNPYQDALLRGIADAHQKTIAQVVLRWNVQRGVTVIPKSTRQERIEENFAIWDFVLTDNEMAQISALDLGYVGEAVKHFNPEFVRGCLGVKIHD

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Subcellular localization

Localization: Cytoplasmic

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.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

25 records

Show feature table

Start	End	DB	Term	Name
39	56	ProSitePatterns	PS00798	Aldo/keto reductase family signature 1.
39	56	InterPro	IPR018170	Aldo/keto reductase, conserved site
159	188	PRINTS	PR00069	Aldo-keto reductase signature
159	188	InterPro	IPR020471	Aldo-keto reductase
198	222	PRINTS	PR00069	Aldo-keto reductase signature
198	222	InterPro	IPR020471	Aldo-keto reductase
96	114	PRINTS	PR00069	Aldo-keto reductase signature
96	114	InterPro	IPR020471	Aldo-keto reductase
35	59	PRINTS	PR00069	Aldo-keto reductase signature
35	59	InterPro	IPR020471	Aldo-keto reductase
125	142	PRINTS	PR00069	Aldo-keto reductase signature
125	142	InterPro	IPR020471	Aldo-keto reductase
1	278	Gene3D	G3DSA:3.20.20.100	-
1	278	InterPro	IPR036812	NADP-dependent oxidoreductase domain superfamily
6	265	PANTHER	PTHR43827	2,5-DIKETO-D-GLUCONIC ACID REDUCTASE
6	265	InterPro	IPR020471	Aldo-keto reductase
5	265	SUPERFAMILY	SSF51430	NAD(P)-linked oxidoreductase
5	265	InterPro	IPR036812	NADP-dependent oxidoreductase domain superfamily
1	117	PIRSF	PIRSF000097	AKR
1	117	InterPro	IPR020471	Aldo-keto reductase
113	280	PIRSF	PIRSF000097	AKR
113	280	InterPro	IPR020471	Aldo-keto reductase
22	262	Pfam	PF00248	Aldo/keto reductase family
22	262	InterPro	IPR023210	NADP-dependent oxidoreductase domain
1	278	FunFam	G3DSA:3.20.20.100:FF:000015	Oxidoreductase, aldo/keto reductase family

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 · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.917

Likely same site as FPocket 15 4.1 Å 25 shared residues 96% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.131

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Surrounding area

Pocket 3 P2Rank #3

0.041

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Surrounding area

Pocket 4 P2Rank #4

0.013

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Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #15

0.936 Unusual size

Likely same site as P2Rank 1 4.1 Å 25 shared residues 96% of smaller site

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Surrounding area

Residue sets

UniProt: Active site:49-49 Proton donor

UniProt: Binding site:112-112

UniProt: Site:78-78 Lowers pKa of active site Tyr

Binding pockets · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.914

Likely same site as FPocket 11 3.3 Å 27 shared residues 96% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.026

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Surrounding area

Pocket 3 P2Rank #3

0.006

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Surrounding area

Pocket 4 P2Rank #4

0.001

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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_A0A0H3GRS9	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_03067	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.

62 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 12 records from similar proteins

Structural ligands 10 0 loaded crystals

Measured bioactivity 2 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

AOM PDB via homolog 292.5 Da · LogP 3.75 · TPSA 40.5 Open detail RCSB PDB

AOX PDB via homolog Detail RCSB PDB

ASD PDB via homolog Detail RCSB PDB

BDT PDB via homolog Detail RCSB PDB

CI2 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
AOM RCSB PDB	3UZX	P51857	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4…`
AOX RCSB PDB	3UZX	P51857	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4…`
ASD RCSB PDB	3CAS	P51857	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]…`
BDT RCSB PDB	3DOP	P51857	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C…`
CI2 RCSB PDB	3CAV	P51857	316.5 Da LogP 4.80 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@…`
FIT RCSB PDB	3G1R	P51857	372.6 Da LogP 3.81 TPSA 58.2	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)…`
NA7 RCSB PDB	2WZM	A0QV09	623.3 Da LogP -2.48 TPSA 317.8	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
PDN RCSB PDB	3CMF	P51857	358.4 Da LogP 3.16 TPSA 94.8	✓ Ro5	✓ Clean	`C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=CO)…`
STR RCSB PDB	3COT	P51857	314.5 Da LogP 4.72 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=…`
TES RCSB PDB	3BUR	P51857	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(…`

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
DXH ChEMBL	P51857	7.14 ~72.4 nM	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CBW ChEMBL	P31210	—	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…`

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
ZINC12404016 ZINC	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@…`
ZINC12496215 ZINC	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC13298299 ZINC	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC13467353 ZINC	1.000	316.5 Da LogP 4.80 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C…`
ZINC1691401 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43…`
ZINC21986282 ZINC	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]…`
ZINC238901810 ZINC	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC245241377 ZINC	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2…`
ZINC253497616 ZINC	1.000	316.5 Da LogP 4.80 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4CC(=O)CC[C…`
ZINC253497948 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43…`
ZINC253497989 ZINC	1.000	316.5 Da LogP 4.80 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C…`
ZINC253497990 ZINC	1.000	316.5 Da LogP 4.80 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C…`
ZINC253617213 ZINC	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2…`
ZINC34051634 ZINC	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]3…`
ZINC3814411 ZINC	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC3814412 ZINC	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]…`
ZINC38145858 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC38145859 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]…`
ZINC3833952 ZINC	1.000	316.5 Da LogP 4.80 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]…`
ZINC3849577 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]…`
ZINC3849584 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]…`
ZINC3849784 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]…`
ZINC3849785 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC3861550 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC3861661 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]…`
ZINC3875364 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]3…`
ZINC39941899 ZINC	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC39949190 ZINC	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@…`
ZINC4023792 ZINC	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@…`
ZINC4023795 ZINC	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@…`
ZINC4023797 ZINC	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]…`
ZINC40498109 ZINC	1.000	316.5 Da LogP 4.80 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4CC(=O)CC[C…`
ZINC4175377 ZINC	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]…`
ZINC4175382 ZINC	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]…`
ZINC4175474 ZINC	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC4467880 ZINC	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]3…`
ZINC4538008 ZINC	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC5764361 ZINC	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]…`
ZINC61946836 ZINC	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(…`
ZINC6482659 ZINC	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C…`
ZINC6482817 ZINC	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC6500050 ZINC	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@…`
ZINC81132361 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@@…`
ZINC81132362 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@@…`
ZINC82230076 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@…`
ZINC8551557 ZINC	1.000	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]…`
ZINC8602992 ZINC	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H…`
ZINC9231975 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]…`
ZINC948 ZINC	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@]…`
ZINC968165 ZINC	1.000	316.5 Da LogP 4.80 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[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.

Cross-references

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

Sequence

UniProt A0A0H3GRS9

Chemistry

ChEMBL DXH ChEMBL CBW