KpKP13 Protein target profile

Beta-lactamase OXA-9

Accession: KP13_01389

Gene: bla AHE47441.1 3D evidence: AlphaFold DB model + ColabFold model UniProt B2CBF6

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Length 279

Pocket druggability (P2Rank · AlphaFold DB model) 0.464

Direct ligand evidence 0 56 total records

Functional annotation 1 EC 4 GO

Target summary

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

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

Main supporting evidence

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: No hit
Gut microbiome similarity: 0.1% 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.

Structure confidence

ColabFold pLDDT: 91.36 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) 0.464

Structure B2CBF6

Pocket Pocket 1

Druggability (FPocket) 0.475

Structure B2CBF6

Pocket Pocket 1

ColabFold model

P2Rank 0.227 · Pocket 1

FPocket 0.773 · Pocket 4

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 3 / 4744 genomes with a hit

Prevalence 0.1%

Sequence

Primary amino-acid sequence viewer.

MKDTLMKKILLLHMLVFVSATLPISSVASDEVETLKCTIIADAITGNTLYETGECARRVSPCSSFKLPLAIMGFDSGILQSPKSPTWELKPEYNPSPRDRTYKQVYPALWQSDSVVWFSQQLTSRLGVDRFTEYVKKFEYGNQDVSGDSGKHNGLTQSWLMSSLTISPKEQIQFLLRFVAHKLPVSEAAYDMAYATIPQYQAAEGWAVHGKSGSGWLRDNNGKINESRPQGWFVGWAEKNGRQVVFARLEIGKEKSDIPGGSKAREDILVELPVLMGNK

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Subcellular localization

Localization: Unknown

Enzyme Commission (EC)

3.5.2.6

Gene Ontology (GO)

GO:0008800 Catalysis of the reaction: a beta-lactam + H2O = a substituted beta-amino acid.
GO:0017001 The chemical reactions and pathways resulting in the breakdown of antibiotic, a substance produced by or derived from certain fungi, bacteria, and other organisms, that can destroy or inhibit the growth of other microorganisms.
GO:0008658 Binding to penicillin, an antibiotic that contains the condensed beta-lactamthiazolidine ring system.
GO:0046677 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of an antibiotic stimulus. An antibiotic is a chemical substance produced by a microorganism which has the capacity to inhibit the growth of or to kill other microorganisms.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
26	279	Gene3D	G3DSA:3.40.710.10	-
26	279	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
1	28	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
1	28	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
30	279	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
22	29	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
10	21	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
38	265	SUPERFAMILY	SSF56601	beta-lactamase/transpeptidase-like
38	265	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
61	71	ProSitePatterns	PS00337	Beta-lactamase class-D active site.
61	71	InterPro	IPR002137	Beta-lactamase, class-D active site
1	20	SignalP_EUK	SignalP-noTM	SignalP-noTM
1	29	Phobius	SIGNAL_PEPTIDE	Signal peptide region
48	249	Pfam	PF00905	Penicillin binding protein transpeptidase domain
48	249	InterPro	IPR001460	Penicillin-binding protein, transpeptidase
1	9	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.

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

0.464

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Surrounding area

Pocket 2 P2Rank #2

0.027

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Surrounding area

Pocket 3 P2Rank #3

0.017

Likely same site as FPocket 4 3.1 Å 8 shared residues 100% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

0.003

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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 #1

0.475 Unusual size

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Surrounding area

Pocket 2 FPocket #4

0.259

Likely same site as P2Rank 3 3.1 Å 8 shared residues 100% of smaller site

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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

0.227

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Surrounding area

Pocket 2 P2Rank #2

0.06

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Surrounding area

Pocket 3 P2Rank #3

0.032

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Surrounding area

Pocket 4 P2Rank #4

0.009

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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_B2CBF6	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_01389	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.

56 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 8 records from similar proteins

Structural ligands 6 0 loaded crystals

Measured bioactivity 2 direct and transferred ChEMBL records

Proposed compounds 48 similarity-based ZINC candidates

Best available ligand signal

1S6 PDB via homolog 403.5 Da · LogP 1.84 · TPSA 121.5 Open detail RCSB PDB

5R7 PDB via homolog Detail RCSB PDB

DRW PDB via homolog Detail RCSB PDB

FLC PDB via homolog Detail RCSB PDB

MER 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
1S6 RCSB PDB	2IWD	P0A0B0	403.5 Da LogP 1.84 TPSA 121.5	✓ Ro5	✓ Clean	`Cc1c(c(no1)c2ccccc2)C(=O)N[C@H](C=O)[C@@H]3N[C@…`
5R7 RCSB PDB	5CTN	A8FFI9	422.5 Da LogP -1.65 TPSA 171.2	✓ Ro5	✓ Clean	`C[C@H]1[C@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)O)C(=…`
DRW RCSB PDB	3ISG	P13661	422.5 Da LogP -1.65 TPSA 171.2	✓ Ro5	✓ Clean	`C[C@H]1[C@@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)O)C(…`
FLC RCSB PDB	5CTM	A8FFI9	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
MER RCSB PDB	1H8Y	Q51400	385.5 Da LogP -0.36 TPSA 119.0	✓ Ro5	✓ Clean	`C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C(=O)N(C…`
NXL RCSB PDB	6O9S	P0A0B1	267.3 Da LogP -2.21 TPSA 139.0	✓ Ro5	✓ Clean	`C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)N`

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
CHEMBL6461 ChEMBL	P13661	7.00 ~100.0 nM	292.2 Da LogP -5.07 TPSA 118.4	✓ Ro5	✓ Clean	`C[C@]1(/C=C/C#N)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S…`
CHEMBL1689063 ChEMBL	P13661	6.89 ~128.8 nM	265.2 Da LogP -1.53 TPSA 130.2	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=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
ZINC1551650 ZINC	1.000	265.2 Da LogP -1.53 TPSA 130.2	✓ Ro5	✓ Clean	`NC(=O)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O`
ZINC33979726 ZINC	1.000	265.2 Da LogP -1.53 TPSA 130.2	✓ Ro5	✓ Clean	`NC(=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O`
ZINC3966153 ZINC	1.000	265.2 Da LogP -1.53 TPSA 130.2	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O`
ZINC9302239 ZINC	1.000	265.2 Da LogP -1.53 TPSA 130.2	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O`
ZINC15415787 ZINC	0.767	419.5 Da LogP 1.73 TPSA 141.8	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@H](C(=O)O)[C@@H]1N[…`
ZINC15415790 ZINC	0.767	419.5 Da LogP 1.73 TPSA 141.8	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@@H](C(=O)O)[C@@H]1N…`
ZINC15415793 ZINC	0.767	419.5 Da LogP 1.73 TPSA 141.8	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@H](C(=O)O)[C@H]1N[C…`
ZINC15415796 ZINC	0.767	419.5 Da LogP 1.73 TPSA 141.8	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@@H](C(=O)O)[C@H]1N[…`
ZINC205497470 ZINC	0.644	322.3 Da LogP -1.84 TPSA 145.3	✓ Ro5	✓ Clean	`CC(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=…`
ZINC207610051 ZINC	0.638	324.3 Da LogP -2.00 TPSA 151.5	✓ Ro5	✓ Clean	`NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O`
ZINC43206319 ZINC	0.604	348.4 Da LogP -1.14 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
ZINC79016947 ZINC	0.604	348.4 Da LogP -1.14 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NC1CCNCC1)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O…`
ZINC79016957 ZINC	0.604	348.4 Da LogP -1.14 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NC1CCNCC1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=…`
ZINC204964427 ZINC	0.595	247.2 Da LogP -0.49 TPSA 110.9	✓ Ro5	✓ Clean	`N#C[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O`
ZINC219376998 ZINC	0.595	247.2 Da LogP -0.49 TPSA 110.9	✓ Ro5	✓ Clean	`N#C[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O`
ZINC219377080 ZINC	0.595	247.2 Da LogP -0.49 TPSA 110.9	✓ Ro5	✓ Clean	`N#C[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O`
ZINC1857655139 ZINC	0.585	393.4 Da LogP -0.48 TPSA 145.5	✓ Ro5	✓ Clean	`CCOC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C…`
ZINC255993610 ZINC	0.577	471.9 Da LogP 2.52 TPSA 141.8	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@H](C(=O)O)[C@@…`
ZINC77292630 ZINC	0.577	471.9 Da LogP 2.52 TPSA 141.8	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H](C(=O)O)[C@…`
ZINC217927881 ZINC	0.569	377.4 Da LogP -2.25 TPSA 157.4	✓ Ro5	✓ Clean	`O=C(NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)…`
ZINC114990116 ZINC	0.563	275.3 Da LogP 0.87 TPSA 75.9	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1`
ZINC114990119 ZINC	0.563	275.3 Da LogP 0.87 TPSA 75.9	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CC[C@H]2CN1C(=O)N2OCc1ccccc1`
ZINC114990120 ZINC	0.563	275.3 Da LogP 0.87 TPSA 75.9	✓ Ro5	✓ Clean	`NC(=O)[C@H]1CC[C@H]2CN1C(=O)N2OCc1ccccc1`
ZINC350748 ZINC	0.534	244.3 Da LogP 2.79 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)NC(C)C`
ZINC339747 ZINC	0.533	272.3 Da LogP 3.57 TPSA 55.1	✓ Ro5	✓ Clean	`CCC(CC)NC(=O)c1c(-c2ccccc2)noc1C`
ZINC21984184 ZINC	0.530	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H]1C(S[C@@H]2CN[C@H](C(=O)N(C)C)C2)=C(C(=O…`
ZINC245204572 ZINC	0.530	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H]1C(S[C@@H]2CN[C@H](C(=O)N(C)C)C2)=C(C(=O…`
ZINC245204573 ZINC	0.530	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC28636621 ZINC	0.530	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC3808779 ZINC	0.530	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC44672480 ZINC	0.530	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC44675971 ZINC	0.530	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[…`
ZINC5736072 ZINC	0.530	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC5736130 ZINC	0.530	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C…`
ZINC95486475 ZINC	0.530	383.5 Da LogP -0.31 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H]1C(S[C@@H]2CN[C@H](C(=O)N(C)C)C2)=C(C(=O)…`
ZINC5443820 ZINC	0.515	364.5 Da LogP 4.98 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@@H](C)C12CC3CC(CC(C…`
ZINC5443822 ZINC	0.515	364.5 Da LogP 4.98 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@H](C)C12CC3CC(CC(C3…`
ZINC176196 ZINC	0.508	306.4 Da LogP 4.14 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@@H](C)c1ccccc1`
ZINC176198 ZINC	0.508	306.4 Da LogP 4.14 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@H](C)c1ccccc1`
ZINC13744465 ZINC	0.500	286.4 Da LogP 3.81 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@H](C)C(C)(C)C`
ZINC13744467 ZINC	0.500	286.4 Da LogP 3.81 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@@H](C)C(C)(C)C`
ZINC220881117 ZINC	0.500	277.3 Da LogP -1.36 TPSA 130.2	✓ Ro5	✓ Clean	`CC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)O)[C@@H]1C(N)=O`
ZINC318763 ZINC	0.500	334.4 Da LogP 4.40 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@@H](C)CCc1ccccc1`
ZINC318764 ZINC	0.500	334.4 Da LogP 4.40 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@H](C)CCc1ccccc1`
ZINC860138 ZINC	0.500	258.3 Da LogP 3.18 TPSA 55.1	✓ Ro5	✓ Clean	`CC[C@@H](C)NC(=O)c1c(-c2ccccc2)noc1C`
ZINC860139 ZINC	0.500	258.3 Da LogP 3.18 TPSA 55.1	✓ Ro5	✓ Clean	`CC[C@H](C)NC(=O)c1c(-c2ccccc2)noc1C`
ZINC95955756 ZINC	0.500	288.3 Da LogP 2.24 TPSA 92.4	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@@H](C)CC(=O)O`
ZINC95955757 ZINC	0.500	288.3 Da LogP 2.24 TPSA 92.4	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@H](C)CC(=O)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.

Cross-references

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

Sequence

UniProt B2CBF6

Chemistry

ChEMBL CHEMBL6461 ChEMBL CHEMBL1689063