KpATCC43816 Protein target profile

short chain dehydrogenase family protein

Accession: VK055_3599

Gene: AIK82154.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3H4A2

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Length 252

Pocket druggability (P2Rank · AlphaFold DB model) 0.954

Direct ligand evidence 0 58 total records

Functional annotation 0 EC 0 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

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Second pocket predictor agrees P2Rank predicted binding-site probability 0.95. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 8 structural and 0 bioactivity records.

Risks to review

Evidence coverage

Core evidence streams are available for this target.

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 (%): 35.185 Lower values reduce human off-target concern.
Human E-value: 1.14e-10
Gut microbiome similarity: 2.1% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 36.145 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 97.45 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) 0.954

Structure A0A0H3H4A2

Pocket Pocket 1

Druggability (FPocket) 0.809

Structure A0A0H3H4A2

Pocket Pocket 10

ColabFold model

P2Rank 0.965 · Pocket 1

FPocket 0.894 · Pocket 4

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 100 / 4744 genomes with a hit

Prevalence 2.1%

Metabolic context

Reactions catalyzed, pathway membership, and centrality in the genome-scale metabolic network.

This protein is not associated with the imported metabolic network for this genome.

Browse the genome's metabolic network

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MTQRIALVTGGSRGLGKNAALKLAAKGTDILLTYHSNRQAALDVVAEIEQKGVKAAALALNVGDSTTFDAFASEVAQVLAQKWGRTTFDYLLNNAGIGLNAPFAETSEAQFDELMNIQFKGPFFLTQRLLPLLQDGGRILNVSSGLARFALPGYAAYAAMKGAMEVLTRYQAKELGGRGISVNIIAPGAIETDFGGGEVRDNAEVNRHIAAQTALGRVGLPDDIGDAIAALLSDELAWMNAQRVEVSGGMFL

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

Subcellular localization

Localization: Cytoplasmic

No GO or EC annotations are currently loaded for this protein.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

23 records

Show feature table

Start	End	DB	Term	Name
4	188	SMART	SM00822	This enzymatic domain is part of bacterial polyketide synthases and catalyses the first step in the reductive modification of the beta-carbonyl centres in the growing polyketide chain. It uses NADPH to reduce the keto group to a hydroxy group.
178	195	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
178	195	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
214	234	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
214	234	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
157	176	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
157	176	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
131	147	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
131	147	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
5	22	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
5	22	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
86	97	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
86	97	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
4	251	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
4	251	InterPro	IPR036291	NAD(P)-binding domain superfamily
1	252	FunFam	G3DSA:3.40.50.720:FF:000374	3-oxoacyl-(Acyl-carrier-protein) reductase
1	251	Gene3D	G3DSA:3.40.50.720	-
12	250	Pfam	PF13561	Enoyl-(Acyl carrier protein) reductase
157	176	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
137	145	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
137	145	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
86	97	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
2	251	PANTHER	PTHR42879	3-OXOACYL-(ACYL-CARRIER-PROTEIN) 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 · P2Rank

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

Pocket 1 P2Rank #1

0.954

Likely same site as FPocket 10 0.8 Å 39 shared residues 95% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.006

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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 #10

0.809 Unusual size

Likely same site as P2Rank 1 0.8 Å 39 shared residues 95% of smaller site

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Surrounding area

Pocket 2 FPocket #6

0.251 Unusual size

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Surrounding area

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.965

Likely same site as FPocket 4 1.5 Å 37 shared residues 92% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.035

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Surrounding area

Pocket 3 P2Rank #3

0.021

Likely same site as FPocket 6 2.1 Å 9 shared residues 100% of smaller site

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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 #4

0.894 Unusual size

Likely same site as P2Rank 1 1.5 Å 37 shared residues 92% of smaller site

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Surrounding area

Pocket 2 FPocket #6

0.712

Likely same site as P2Rank 3 2.1 Å 9 shared residues 100% of smaller site

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Surrounding area

Pocket 3 FPocket #1

0.249

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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_A0A0H3H4A2	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_3599	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.

58 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 8 records from similar proteins

Structural ligands 8 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

1TJ PDB via homolog 320.3 Da · LogP 2.36 · TPSA 91.7 Open detail RCSB PDB

2V4 PDB via homolog Detail RCSB PDB

BEA PDB via homolog Detail RCSB PDB

MLH PDB via homolog Detail RCSB PDB

NID 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
1TJ RCSB PDB	4KWI	Q9ZGC1	320.3 Da LogP 2.36 TPSA 91.7	✓ Ro5	Alert	`Cc1cc2c(c(c1)O)C3=C(C(=O)C2)C(=O)c4c(cccc4O)C3=O`
2V4 RCSB PDB	4OSP	K0IB23	338.3 Da LogP 1.75 TPSA 111.9	✓ Ro5	Alert	`C[C@]1(Cc2cc(c3c(c2C(=O)C1)C(=O)c4cccc(c4C3=O)O…`
BEA RCSB PDB	1YBV	Q12634	190.3 Da LogP 1.67 TPSA 31.4	✓ Ro5	✓ Clean	`Cc1cccc2c1n3cn[nH+]c3s2`
MLH RCSB PDB	6T65	V5VHN7	417.3 Da LogP 4.34 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c2cc(c(cc2n(c1CN(C)C)c3ccccc3)Br)O`
NID RCSB PDB	1DOH	Q12634	175.1 Da LogP 1.80 TPSA 60.2	✓ Ro5	✓ Clean	`c1cc2c(c(c1)[N+](=O)[O-])C=CC2=O`
PHH RCSB PDB	1G0N	Q12634	271.9 Da LogP 3.97 TPSA 26.3	✓ Ro5	✓ Clean	`C1c2c(c(c(c(c2Cl)Cl)Cl)Cl)C(=O)O1`
PYQ RCSB PDB	1G0O	Q12634	173.2 Da LogP 1.52 TPSA 20.3	✓ Ro5	✓ Clean	`c1cc2c3c(c1)CCN3C(=O)CC2`
TCL RCSB PDB	3OID	P71079	289.5 Da LogP 5.14 TPSA 29.5	1 viol.	✓ Clean	`c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl`

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
ZINC1233995 ZINC	1.000	417.3 Da LogP 4.34 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c(O)cc12`
ZINC2012697 ZINC	1.000	271.9 Da LogP 3.97 TPSA 26.3	✓ Ro5	✓ Clean	`O=C1OCc2c(Cl)c(Cl)c(Cl)c(Cl)c21`
ZINC4654730 ZINC	1.000	338.3 Da LogP 1.75 TPSA 111.9	✓ Ro5	Alert	`C[C@]1(O)CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O)c2C3=…`
ZINC6032158 ZINC	1.000	338.3 Da LogP 1.75 TPSA 111.9	✓ Ro5	Alert	`C[C@@]1(O)CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O)c2C3…`
ZINC8453886 ZINC	0.849	431.3 Da LogP 4.65 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccc(C)cc2)c2cc(Br)c(O)c…`
ZINC5222178 ZINC	0.800	431.3 Da LogP 4.64 TPSA 43.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c(OC)cc12`
ZINC4654724 ZINC	0.738	322.3 Da LogP 2.05 TPSA 91.7	✓ Ro5	Alert	`C[C@@]1(O)CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)…`
ZINC4654725 ZINC	0.738	322.3 Da LogP 2.05 TPSA 91.7	✓ Ro5	Alert	`C[C@]1(O)CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1`
ZINC704414 ZINC	0.736	374.2 Da LogP 4.58 TPSA 51.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(O)cc12`
ZINC1421880 ZINC	0.727	338.4 Da LogP 3.57 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2ccc(O)cc12`
ZINC6041173 ZINC	0.712	443.3 Da LogP 4.87 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN2CCCC2)n(-c2ccccc2)c2cc(Br)c(O)cc…`
ZINC38350758 ZINC	0.710	201.2 Da LogP 1.55 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1CCC(=O)N2CCc3cccc1c32`
ZINC755533 ZINC	0.704	355.2 Da LogP 2.88 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(C)c2cc(Br)c(O)cc12`
ZINC12413720 ZINC	0.695	474.4 Da LogP 4.40 TPSA 57.9	✓ Ro5	Alert	`CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c(O)c(CN…`
ZINC208014413 ZINC	0.694	488.4 Da LogP 4.71 TPSA 66.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CNCCN(CC)CC)n(-c2ccccc2)c2cc(Br)c(O…`
ZINC19818217 ZINC	0.689	472.4 Da LogP 4.02 TPSA 57.9	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN2CCN(C)CC2)n(-c2ccccc2)c2cc(Br)c(…`
ZINC19790628 ZINC	0.677	459.3 Da LogP 4.11 TPSA 63.9	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN2CCOCC2)n(-c2ccccc2)c2cc(Br)c(O)c…`
ZINC4530603 ZINC	0.677	203.2 Da LogP 1.53 TPSA 77.3	✓ Ro5	Alert	`O=C1C=CC(=O)c2c1cccc2[N+](=O)[O-]`
ZINC23549818 ZINC	0.656	473.4 Da LogP 4.87 TPSA 60.8	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccc(C)cc2)c2cc(Br)c(OC(…`
ZINC2027016 ZINC	0.655	255.1 Da LogP 4.49 TPSA 29.5	✓ Ro5	✓ Clean	`Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1`
ZINC629257 ZINC	0.650	417.3 Da LogP 4.46 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)c2ccccc2)n(C)c2cc(Br)c(O)cc12`
ZINC978600 ZINC	0.650	380.4 Da LogP 3.79 TPSA 60.8	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2ccc(OC(C)=O)cc…`
ZINC19371069 ZINC	0.646	497.4 Da LogP 3.92 TPSA 81.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN2CCN(CC#N)CC2)n(-c2ccccc2)c2cc(Br…`
ZINC1428625 ZINC	0.639	423.4 Da LogP 4.85 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(C2CCCCC2)c2cc(Br)c(O)cc12`
ZINC13559000 ZINC	0.613	220.7 Da LogP 3.84 TPSA 29.5	✓ Ro5	✓ Clean	`Oc1cc(Cl)ccc1Oc1ccccc1`
ZINC49839178 ZINC	0.613	252.1 Da LogP 2.28 TPSA 20.3	✓ Ro5	✓ Clean	`O=C1CCc2cc(Br)cc3c2N1CC3`
ZINC6093097 ZINC	0.613	255.1 Da LogP 4.49 TPSA 29.5	✓ Ro5	✓ Clean	`Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1`
ZINC11730046 ZINC	0.594	217.2 Da LogP 1.22 TPSA 57.6	✓ Ro5	✓ Clean	`O=C(O)c1cc2c3c(c1)CCN3C(=O)CC2`
ZINC4044725 ZINC	0.590	404.3 Da LogP 4.40 TPSA 60.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(COc2ccccc2)n(C)c2cc(Br)c(O)cc12`
ZINC3861630 ZINC	0.585	254.2 Da LogP 2.18 TPSA 74.6	✓ Ro5	Alert	`Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O`
ZINC55501699 ZINC	0.585	472.4 Da LogP 4.15 TPSA 57.9	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN2CCN(c3ccccc3)CC2)n(C)c2cc(Br)c(O…`
ZINC862728 ZINC	0.581	452.3 Da LogP 3.80 TPSA 85.6	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CS(=O)(=O)c2ccccc2)n(C)c2cc(Br)c(O)…`
ZINC755639 ZINC	0.576	383.3 Da LogP 3.66 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(CC)CC)n(C)c2cc(Br)c(O)cc12`
ZINC977839 ZINC	0.576	388.3 Da LogP 4.89 TPSA 40.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(OC)cc12`
ZINC139921043 ZINC	0.571	436.3 Da LogP 4.13 TPSA 68.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(C[S@@](=O)c2ccccc2)n(C)c2cc(Br)c(O)…`
ZINC139921166 ZINC	0.571	436.3 Da LogP 4.13 TPSA 68.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(C[S@](=O)c2ccccc2)n(C)c2cc(Br)c(O)c…`
ZINC2940827 ZINC	0.571	417.3 Da LogP 4.11 TPSA 63.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CNCc2ccccc2)n(C)c2cc(Br)c(O)cc12`
ZINC6032159 ZINC	0.571	336.3 Da LogP 2.35 TPSA 80.7	✓ Ro5	Alert	`COc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(=O)C[C@@](C)(O…`
ZINC6067381 ZINC	0.571	336.3 Da LogP 2.35 TPSA 80.7	✓ Ro5	Alert	`COc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(=O)C[C@](C)(O)…`
ZINC653403 ZINC	0.567	388.3 Da LogP 4.64 TPSA 51.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(C)n(Cc2ccccc2)c2cc(Br)c(O)cc12`
ZINC862731 ZINC	0.567	369.3 Da LogP 3.19 TPSA 43.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(C)c2cc(Br)c(OC)cc12`
ZINC36687 ZINC	0.564	312.2 Da LogP 3.13 TPSA 51.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(C)n(C)c2cc(Br)c(O)cc12`
ZINC1422611 ZINC	0.563	423.6 Da LogP 4.42 TPSA 57.9	✓ Ro5	Alert	`CCOC(=O)c1c(CN(CC)CC)n(-c2ccccc2)c2ccc(O)c(CN(C…`
ZINC230535978 ZINC	0.561	327.2 Da LogP 2.28 TPSA 77.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN)n(C)c2cc(Br)c(O)cc12`
ZINC13467758 ZINC	0.559	257.1 Da LogP 3.28 TPSA 55.2	✓ Ro5	✓ Clean	`Oc1ncc(Oc2ccc(Cl)cc2Cl)cn1`
ZINC95835812 ZINC	0.559	215.3 Da LogP 1.72 TPSA 37.4	✓ Ro5	✓ Clean	`CC(=O)c1cc2c3c(c1)CCN3C(=O)CC2`
ZINC970403 ZINC	0.557	416.3 Da LogP 4.80 TPSA 57.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(OC(C)=O)cc12`
ZINC100468172 ZINC	0.556	282.1 Da LogP 4.59 TPSA 41.8	✓ Ro5	✓ Clean	`O/N=C\c1ccccc1Oc1ccc(Cl)cc1Cl`
ZINC68755296 ZINC	0.554	344.2 Da LogP 4.61 TPSA 42.2	✓ Ro5	✓ Clean	`CC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(O)cc12`
ZINC19805434 ZINC	0.552	486.4 Da LogP 4.33 TPSA 46.9	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN2CCN(C)CC2)n(-c2ccccc2)c2cc(Br)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 A0A0H3H4A2