KpATCC43816 Protein target profile

peptidase M16 inactive domain protein

Accession: VK055_4295

Gene: AIK82840.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GXU7

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Length 950

Pocket druggability (P2Rank · AlphaFold DB model) 0.688

Direct ligand evidence 0 78 total records

Functional annotation 1 EC 4 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 0.69, FPocket 0.80). 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 0.80. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.69. Review the complete evidence below

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 (%): 33.981 Lower values reduce human off-target concern.
Human E-value: 5.05e-06
Gut microbiome similarity: 2.1% 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: 93.95 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) 0.688

Structure A0A0H3GXU7

Pocket Pocket 1

Druggability (FPocket) 0.797

Structure A0A0H3GXU7

Pocket Pocket 2

ColabFold model

P2Rank 0.601 · Pocket 1

FPocket 0.335 · Pocket 6

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 101 / 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.

MLAALWAPFSQADTGWQPIQETIRKSEKDTRQYQAIRLDNDMVVLLVSDPQAVKSLSALVVPVGSLQDPADHQGLAHFLEHMTLMGSQKYPQPDSLAEFLKLHGGSHNASTAPYRTAFYLEVENDALDGAVDRLADAIAAPLLDKKYADRERNAVNAELTMARTRDGMRMAQVSAETINPAHPAAHFSGGNLETLSDKPGSPVLDALHTFRDSWYSANLMKAVIYSNKPLPALARMAADTFGRVPNRQISRPDITVPVVTDAQKGIIIHYVPAMPRKVLRVEFRIDNNSDRFRSKTDELVTYLIGNRSPGTLSDWLQKQGLAEGIRADSDPVVNGNSGVLAISATLTDKGLAHRDEVTAAIFSYLDLLRTQGIDKRYFDELAHVLALDFRYPSINRDMDYVEWLADTMIRVPVEHALDVVNIADQYDPQAIKDRLAMMTPQNARIWYISPQEPHNKTAYFVDAPYQVDKISEQTFADWQHKSQAIQLQLPALNPYIPDDFTLIKSDKAWPHPQLILDEPTLRVVYAPSQYFASEPKADISLVLRNPQAMDSARRQVMFALNDYLAGIALDQLSNQAAVGGISFSTGANNGLMVNANGYTQHLPALFSDLLQGYFSYTPTEEQLEQAKSWYAQMMDSAEKGKAYDQAIMPIQMVSQVPYFQREVRRALLPSITLKEVLDYRANLKTRGRPELMVIGNMTADAATTLARQIQQQLGADGNEWCRNKDVVVNRQQLAIFNKAGNSTDSALAAVFAPPNVDEFSSTAASTLLGQIIQPWFYNQLRTEEQLGYAVFAFPMNVGRQWGMGFLLQSSDKQPAFLWQRFQAFFPTAEAKLRAMKPEEFAQLQQAVISQMLQAPQTLGDEASKLSKDFDRGNMRFDSRDKVVAQIKLLTPQKLADFFHQTVVDPQGMTILSQISGSQNGKADYAQPKGGKVWENVSALQQSLPLMRENE

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Subcellular localization

Localization: Periplasmic

Enzyme Commission (EC)

3.4.24.55

Gene Ontology (GO)

GO:0004222 Catalysis of the hydrolysis of internal, alpha-peptide bonds in a polypeptide chain by a mechanism in which water acts as a nucleophile, one or two metal ions hold the water molecule in place, and charged amino acid side chains are ligands for the metal ions.
GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.
GO:0046872 Binding to a metal ion.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

29 records

Show feature table

Start	End	DB	Term	Name
204	381	Pfam	PF05193	Peptidase M16 inactive domain
204	381	InterPro	IPR007863	Peptidase M16, C-terminal
670	845	Pfam	PF05193	Peptidase M16 inactive domain
670	845	InterPro	IPR007863	Peptidase M16, C-terminal
22	251	SUPERFAMILY	SSF63411	LuxS/MPP-like metallohydrolase
22	251	InterPro	IPR011249	Metalloenzyme, LuxS/M16 peptidase-like
2	7	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
8	12	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
20	901	PANTHER	PTHR43690	NARDILYSIN
64	87	ProSitePatterns	PS00143	Insulinase family, zinc-binding region signature.
64	87	InterPro	IPR001431	Peptidase M16, zinc-binding site
1	12	Phobius	SIGNAL_PEPTIDE	Signal peptide region
726	946	SUPERFAMILY	SSF63411	LuxS/MPP-like metallohydrolase
726	946	InterPro	IPR011249	Metalloenzyme, LuxS/M16 peptidase-like
13	260	Gene3D	G3DSA:3.30.830.10	-
13	249	FunFam	G3DSA:3.30.830.10:FF:000012	Protease 3
13	950	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
261	491	Gene3D	G3DSA:3.30.830.10	-
493	874	Gene3D	G3DSA:3.30.830.10	-
389	662	Pfam	PF16187	Middle or third domain of peptidase_M16
389	662	InterPro	IPR032632	Peptidase M16, middle/third domain
1	1	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
641	906	Gene3D	G3DSA:3.30.830.10	-
493	718	SUPERFAMILY	SSF63411	LuxS/MPP-like metallohydrolase
493	718	InterPro	IPR011249	Metalloenzyme, LuxS/M16 peptidase-like
254	491	SUPERFAMILY	SSF63411	LuxS/MPP-like metallohydrolase
254	491	InterPro	IPR011249	Metalloenzyme, LuxS/M16 peptidase-like
43	180	Pfam	PF00675	Insulinase (Peptidase family M16)
43	180	InterPro	IPR011765	Peptidase M16, N-terminal

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

0.688

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Surrounding area

Pocket 2 P2Rank #2

0.342

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Surrounding area

Pocket 3 P2Rank #3

0.237

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Surrounding area

Pocket 4 P2Rank #4

0.216

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Surrounding area

Pocket 5 P2Rank #5

0.197

Likely same site as FPocket 13 3.6 Å 12 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 #2

0.797

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Surrounding area

Pocket 2 FPocket #70

0.505

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Surrounding area

Pocket 3 FPocket #13

0.346 Unusual size

Likely same site as P2Rank 5 3.6 Å 12 shared residues 100% of smaller site

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Surrounding area

Pocket 4 FPocket #3

0.278 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

0.601

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Surrounding area

Pocket 2 P2Rank #2

0.588

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Surrounding area

Pocket 3 P2Rank #3

0.531

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Surrounding area

Pocket 4 P2Rank #4

0.358

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Surrounding area

Pocket 5 P2Rank #5

0.332

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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_A0A0H3GXU7	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_4295	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.

78 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 28 records from similar proteins

Structural ligands 16 0 loaded crystals

Measured bioactivity 12 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

1EF PDB via homolog 443.5 Da · LogP 3.35 · TPSA 109.1 Open detail RCSB PDB

2H7 PDB via homolog Detail RCSB PDB

2PJ PDB via homolog Detail RCSB PDB

2Q6 PDB via homolog Detail RCSB PDB

2QW 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
1EF RCSB PDB	4IFH	P14735	443.5 Da LogP 3.35 TPSA 109.1	✓ Ro5	✓ Clean	`Cc1ccc(cc1)C(=O)NCc2cn(nn2)[C@H](Cc3ccc4ccccc4c…`
2H7 RCSB PDB	4NXO	P14735	447.5 Da LogP 3.18 TPSA 109.1	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)C[C@H](CC(=O)NO)n3cc(nn3)CNC(=O…`
2PJ RCSB PDB	4PES	P14735	398.5 Da LogP 5.36 TPSA 51.2	1 viol.	✓ Clean	`CC(C)(C)OC(=O)NC[C@@H](Cc1cc2ccccc2nc1)c3cc(ccc…`
2Q6 RCSB PDB	4PF9	P14735	734.0 Da LogP 7.55 TPSA 135.9	2 viol.	✓ Clean	`COC(=O)NC[C@@H](Cc1cc2ccccc2nc1)c3ccc(cc3)OCCCC…`
2QW RCSB PDB	4PF7	P14735	424.4 Da LogP 2.89 TPSA 84.2	✓ Ro5	✓ Clean	`Cc1ccc(cc1)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC[…`
2QX RCSB PDB	4PFC	P14735	735.9 Da LogP 7.85 TPSA 126.6	2 viol.	✓ Clean	`COC(=O)NC[C@@H](Cc1cc2ccccc2nc1)c3cc(ccc3F)CCCC…`
33K RCSB PDB	4QIA	P14735	360.4 Da LogP 0.11 TPSA 135.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CN(CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)C…`
3M9 RCSB PDB	4RE9	P14735	447.5 Da LogP 3.18 TPSA 109.1	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)C[C@H](CC(=O)NO)n3c(cnn3)CNC(=O…`
I41 RCSB PDB	4DTT	P14735	374.4 Da LogP 0.20 TPSA 124.6	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@](Cc2ccccc2)…`
J18 RCSB PDB	6BYZ	P14735	558.7 Da LogP 5.60 TPSA 60.9	2 viol.	✓ Clean	`Cc1cccc(c1C)c2ccc(cc2)[C@H]3[C@@H]4CN(CCCCN4[C@…`
J22 RCSB PDB	6EDS	P14735	494.7 Da LogP 3.32 TPSA 78.7	✓ Ro5	✓ Clean	`Cc1cccc(c1C)c2ccc(cc2)[C@H]3[C@@H]4CN(CCCCN4[C@…`
MGH RCSB PDB	4GSF	P14735	416.4 Da LogP 0.16 TPSA 141.7	✓ Ro5	✓ Clean	`COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CN(CC(=O)O)C(=O…`
MGJ RCSB PDB	4GS8	P14735	401.5 Da LogP 0.20 TPSA 127.4	✓ Ro5	✓ Clean	`CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C[N@](CCCc2ccccc…`
MGK RCSB PDB	4DWK	P14735	402.5 Da LogP 0.63 TPSA 124.6	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@](CCCc2ccccc…`
MGW RCSB PDB	4GSC	P14735	388.4 Da LogP 0.24 TPSA 124.6	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@@](CCc2ccccc…`
QIX RCSB PDB	3E4A	P14735	542.6 Da LogP -1.64 TPSA 241.6	2 viol.	✓ Clean	`[H]/N=C(/N)\NCCC[C@@H](C(=O)NCC(=O)NCC(=O)N)NC(…`

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
CHEMBL2324220 ChEMBL	P14735	8.77 ~1.7 nM	743.8 Da LogP 0.69 TPSA 294.7	2 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccc2cc…`
CHEMBL2324201 ChEMBL	P14735	7.59 ~25.7 nM	759.8 Da LogP -0.34 TPSA 314.9	2 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@…`
CHEMBL2324204 ChEMBL	P14735	7.30 ~50.1 nM	701.8 Da LogP 0.52 TPSA 277.6	2 viol.	✓ Clean	`N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12…`
CHEMBL4527561 ChEMBL	P14735	7.25 ~56.2 nM	449.5 Da LogP 2.38 TPSA 105.7	✓ Ro5	✓ Clean	`O=C(C[C@@H](Cc1ccc2ccccc2c1)N1C=C(CNC(=O)c2ccc(…`
CHEMBL2324209 ChEMBL	P14735	7.13 ~74.1 nM	743.8 Da LogP 0.69 TPSA 294.7	2 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)[C@H](CC(=O)NO)Cc1ccc2ccc…`
CHEMBL2324219 ChEMBL	P14735	7.11 ~77.6 nM	742.8 Da LogP 1.79 TPSA 268.7	2 viol.	✓ Clean	`CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2c…`
CHEMBL2324205 ChEMBL	P14735	7.07 ~85.1 nM	678.7 Da LogP -0.25 TPSA 282.1	2 viol.	✓ Clean	`N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=…`
CHEMBL2324203 ChEMBL	P14735	7.06 ~87.1 nM	469.5 Da LogP 1.37 TPSA 166.6	1 viol.	✓ Clean	`C=CCOC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(=O)N…`
CHEMBL2324202 ChEMBL	P14735	6.99 ~102.3 nM	759.8 Da LogP -0.34 TPSA 314.9	2 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@…`
CHEMBL4216209 ChEMBL	Q9JHR7	6.52 ~302.0 nM	1598.9 Da LogP -3.40 TPSA 619.9	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)…`
CHEMBL2324213 ChEMBL	P14735	6.30 ~501.2 nM	630.7 Da LogP 0.31 TPSA 248.5	2 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@…`
CHEMBL3235415 ChEMBL	P14735	6.22 ~602.6 nM	373.4 Da LogP -0.23 TPSA 127.4	✓ Ro5	✓ Clean	`CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CC(=O)O)Cc1cc…`

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
ZINC2382315551 ZINC	1.000	447.5 Da LogP 3.18 TPSA 109.1	✓ Ro5	✓ Clean	`O=C(C[C@H](Cc1ccc2ccccc2c1)n1cc(CNC(=O)c2ccc(F)…`
ZINC38342449 ZINC	0.768	301.3 Da LogP 1.24 TPSA 84.1	✓ Ro5	✓ Clean	`COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1`
ZINC38342450 ZINC	0.768	301.3 Da LogP 1.24 TPSA 84.1	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1`
ZINC19401943 ZINC	0.729	273.3 Da LogP 0.76 TPSA 95.1	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O`
ZINC89830662 ZINC	0.686	287.3 Da LogP 1.15 TPSA 95.1	✓ Ro5	✓ Clean	`O=C(CCc1ccccc1)N[C@H](Cc1cnc[nH]1)C(=O)O`
ZINC95348736 ZINC	0.686	287.3 Da LogP 1.15 TPSA 95.1	✓ Ro5	✓ Clean	`O=C(CCc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O`
ZINC378725777 ZINC	0.648	303.3 Da LogP 0.74 TPSA 104.3	✓ Ro5	✓ Clean	`O=C(COCc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O`
ZINC2526269 ZINC	0.644	303.3 Da LogP 1.42 TPSA 93.3	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1`
ZINC31672487 ZINC	0.643	346.3 Da LogP 0.45 TPSA 133.4	✓ Ro5	✓ Clean	`O=C(CNC(=O)OCc1ccccc1)N[C@H](Cc1cnc[nH]1)C(=O)O`
ZINC95890228 ZINC	0.642	289.3 Da LogP 1.33 TPSA 104.3	✓ Ro5	✓ Clean	`O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)OCc1ccccc1`
ZINC95890229 ZINC	0.642	289.3 Da LogP 1.33 TPSA 104.3	✓ Ro5	✓ Clean	`O=C(N[C@H](Cc1cnc[nH]1)C(=O)O)OCc1ccccc1`
ZINC15722043 ZINC	0.621	403.4 Da LogP -0.44 TPSA 162.5	✓ Ro5	✓ Clean	`O=C(CNC(=O)OCc1ccccc1)NCC(=O)N[C@@H](Cc1cnc[nH]…`
ZINC16467938 ZINC	0.612	274.4 Da LogP 2.63 TPSA 58.2	✓ Ro5	✓ Clean	`CC(=O)N[C@H](C(=O)Nc1ccc(C)cc1)C1CCCC1`
ZINC16467939 ZINC	0.612	274.4 Da LogP 2.63 TPSA 58.2	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](C(=O)Nc1ccc(C)cc1)C1CCCC1`
ZINC4533519 ZINC	0.611	302.3 Da LogP 0.09 TPSA 121.1	✓ Ro5	✓ Clean	`N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)O`
ZINC1640064 ZINC	0.610	273.3 Da LogP 0.92 TPSA 84.1	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1ccccc1`
ZINC19014718 ZINC	0.608	259.3 Da LogP 0.84 TPSA 95.1	✓ Ro5	✓ Clean	`O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)c1ccccc1`
ZINC2040854 ZINC	0.608	226.2 Da LogP -1.13 TPSA 121.1	✓ Ro5	✓ Clean	`NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O`
ZINC32239957 ZINC	0.608	245.3 Da LogP 1.20 TPSA 78.0	✓ Ro5	✓ Clean	`O=C(O)[C@@H](Cc1cnc[nH]1)NCc1ccccc1`
ZINC4533503 ZINC	0.600	212.2 Da LogP -1.52 TPSA 121.1	✓ Ro5	✓ Clean	`NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O`
ZINC4533504 ZINC	0.600	212.2 Da LogP -1.52 TPSA 121.1	✓ Ro5	✓ Clean	`NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O`
ZINC426518323 ZINC	0.589	314.3 Da LogP 0.54 TPSA 98.3	✓ Ro5	✓ Clean	`O=C(CN1Cc2ccccc2C1)N[C@@H](Cc1cnc[nH]1)C(=O)O`
ZINC81422263 ZINC	0.587	330.4 Da LogP 1.34 TPSA 96.1	✓ Ro5	✓ Clean	`COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CNc1c(C)cccc1C`
ZINC391740058 ZINC	0.586	341.3 Da LogP 1.78 TPSA 95.1	✓ Ro5	✓ Clean	`O=C(Cc1cccc(C(F)(F)F)c1)N[C@@H](Cc1cnc[nH]1)C(=…`
ZINC34244975 ZINC	0.585	374.4 Da LogP 0.92 TPSA 122.4	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)OC…`
ZINC4552295 ZINC	0.585	450.5 Da LogP 2.15 TPSA 122.4	✓ Ro5	✓ Clean	`COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]cn…`
ZINC4552296 ZINC	0.585	450.5 Da LogP 2.15 TPSA 122.4	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]cn1…`
ZINC4552297 ZINC	0.585	450.5 Da LogP 2.15 TPSA 122.4	✓ Ro5	✓ Clean	`COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1…`
ZINC4552298 ZINC	0.585	450.5 Da LogP 2.15 TPSA 122.4	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)…`
ZINC72283877 ZINC	0.585	344.4 Da LogP 1.53 TPSA 87.3	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CC)c1ccccc1`
ZINC16997581 ZINC	0.583	273.3 Da LogP 0.92 TPSA 84.1	✓ Ro5	✓ Clean	`COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)c1ccccc1`
ZINC402729 ZINC	0.583	259.3 Da LogP 1.28 TPSA 67.0	✓ Ro5	✓ Clean	`COC(=O)[C@@H](Cc1cnc[nH]1)NCc1ccccc1`
ZINC402730 ZINC	0.583	259.3 Da LogP 1.28 TPSA 67.0	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1cnc[nH]1)NCc1ccccc1`
ZINC20249875 ZINC	0.582	279.3 Da LogP 0.83 TPSA 95.1	✓ Ro5	✓ Clean	`O=C(Cc1ccsc1)N[C@H](Cc1cnc[nH]1)C(=O)O`
ZINC20249877 ZINC	0.582	279.3 Da LogP 0.83 TPSA 95.1	✓ Ro5	✓ Clean	`O=C(Cc1ccsc1)N[C@@H](Cc1cnc[nH]1)C(=O)O`
ZINC72274573 ZINC	0.581	349.4 Da LogP 2.59 TPSA 84.1	✓ Ro5	✓ Clean	`COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1ccc(-c2ccccc2…`
ZINC72274574 ZINC	0.581	349.4 Da LogP 2.59 TPSA 84.1	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1ccc(-c2ccccc2)…`
ZINC5976557 ZINC	0.571	316.4 Da LogP 2.76 TPSA 88.5	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H](Cc1cnc2ccccc2c1)C(=O)O`
ZINC5976561 ZINC	0.571	316.4 Da LogP 2.76 TPSA 88.5	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@H](Cc1cnc2ccccc2c1)C(=O)O`
ZINC426405125 ZINC	0.569	317.3 Da LogP 0.49 TPSA 113.5	✓ Ro5	✓ Clean	`O=C(Cc1ccc2c(c1)OCO2)N[C@@H](Cc1cnc[nH]1)C(=O)O`
ZINC35361487 ZINC	0.566	255.2 Da LogP -1.81 TPSA 150.2	✓ Ro5	✓ Clean	`NC(=O)NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O`
ZINC55364338 ZINC	0.566	255.2 Da LogP -1.81 TPSA 150.2	✓ Ro5	✓ Clean	`NC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O`
ZINC2290622 ZINC	0.564	290.3 Da LogP 1.39 TPSA 90.0	✓ Ro5	✓ Clean	`O=C(O)[C@H](Cc1cnc[nH]1)NC(=S)Nc1ccccc1`
ZINC2290623 ZINC	0.564	290.3 Da LogP 1.39 TPSA 90.0	✓ Ro5	✓ Clean	`O=C(O)[C@@H](Cc1cnc[nH]1)NC(=S)Nc1ccccc1`
ZINC1601301483 ZINC	0.560	342.4 Da LogP 1.25 TPSA 89.9	✓ Ro5	✓ Clean	`O=C(CN(Cc1ccccc1)Cc1ccccc1)N[C@H](CO)C(=O)O`
ZINC911257307 ZINC	0.560	342.4 Da LogP 1.25 TPSA 89.9	✓ Ro5	✓ Clean	`O=C(CN(Cc1ccccc1)Cc1ccccc1)N[C@@H](CO)C(=O)O`
ZINC2325851845 ZINC	0.559	331.4 Da LogP 1.21 TPSA 115.3	✓ Ro5	✓ Clean	`CC[C@](O)(CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O)c1ccc…`
ZINC2325851846 ZINC	0.559	331.4 Da LogP 1.21 TPSA 115.3	✓ Ro5	✓ Clean	`CC[C@@](O)(CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O)c1cc…`
ZINC95976439 ZINC	0.559	340.4 Da LogP 1.72 TPSA 99.9	✓ Ro5	✓ Clean	`COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1c[nH]c2ccccc…`
ZINC5116907 ZINC	0.558	292.3 Da LogP -1.19 TPSA 149.8	✓ Ro5	✓ Clean	`N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1cnc[nH]1)C(=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 A0A0H3GXU7

Chemistry

ChEMBL CHEMBL2324220 ChEMBL CHEMBL2324201 ChEMBL CHEMBL2324204 ChEMBL CHEMBL4527561 ChEMBL CHEMBL2324209 ChEMBL CHEMBL2324219 ChEMBL CHEMBL2324205 ChEMBL CHEMBL2324203 ChEMBL CHEMBL2324202 ChEMBL CHEMBL4216209 ChEMBL CHEMBL2324213 ChEMBL CHEMBL3235415