KpKP13 Protein target profile

putative inorganic polyphosphate/ATP-NAD kinase

Accession: KP13_02430

Gene: ppnK AHE43134.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GU51

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Length 292

Pocket druggability (P2Rank · AlphaFold DB model) 0.091

Direct ligand evidence 0 105 total records

Functional annotation 1 EC 7 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

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Moderate predicted binding pocket FPocket selected-pocket score 0.43. This supports review but is not experimental validation. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 52 structural and 3 bioactivity records.

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 (%): 27.632 Lower values reduce human off-target concern.
Human E-value: 8.65e-19
Gut microbiome similarity: 3.0% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 95.205 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 91.73 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) 0.091

Structure A0A0H3GU51

Pocket Pocket 1

Druggability (FPocket) 0.431

Structure A0A0H3GU51

Pocket Pocket 3

ColabFold model

P2Rank 0.039 · Pocket 1

FPocket 0.332 · Pocket 11

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 144 / 4744 genomes with a hit

Prevalence 3.0%

Sequence

Primary amino-acid sequence viewer.

MKNHFKCIGIVGHPRHPTALTTHEMLWRWLCSKGYEVLVEQQIAHELQLSNVKTGTLAEIGQQADLAVVVGGDGNMLGAARTLARYDINVIGINRGNLGFLTDLDPDNALQQLADVLEGHYIAEKRFLLEAQVCQQDCQKRISTAINEVVLHPGKVAHMIEFEVYIDEVFAFSQRSDGLIISTPTGSTAYSLSAGGPILTPSLDAITLVPMFPHTLSARPLVINGDSTIRLRFSHRCSDLEISCDSQIALPIQDGEDVLIRRCDYHLNLIHPKDYSYFNTLSTKLGWSKKLF

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 7 GO

Subcellular localization

Localization: Cytoplasmic

Enzyme Commission (EC)

2.7.1.23

Gene Ontology (GO)

GO:0003951 Catalysis of the reaction: ATP + NAD+ = ADP + H+ + NADP+.
GO:0006741 The chemical reactions and pathways resulting in the formation of nicotinamide adenine dinucleotide phosphate (NADP+), a coenzyme that interconverts with its reduced form, NADPH, in many redox and biosynthetic reactions.
GO:0019674 The chemical reactions and pathways involving nicotinamide adenine dinucleotide (NAD+), a coenzyme that interconverts with its reduced form, NADH, in many redox and catabolic reactions.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0046872 Binding to a metal ion.
GO:0051287 Binding to nicotinamide adenine dinucleotide, a coenzyme involved in many redox and biosynthetic reactions; binding may be to either the oxidized form, NAD+, or the reduced form, NADH.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
22	287	Gene3D	G3DSA:3.40.50.10330	-
22	287	InterPro	IPR017438	Inorganic polyphosphate/ATP-NAD kinase, N-terminal
128	264	FunFam	G3DSA:2.60.200.30:FF:000001	NAD kinase
6	287	Hamap	MF_00361	NAD kinase [nadK].
6	287	InterPro	IPR002504	NAD kinase
8	121	Pfam	PF01513	ATP-NAD kinase N-terminal domain
8	121	InterPro	IPR002504	NAD kinase
128	264	Gene3D	G3DSA:2.60.200.30	-
128	264	InterPro	IPR017437	ATP-NAD kinase, PpnK-type, C-terminal
22	143	FunFam	G3DSA:3.40.50.10330:FF:000004	NAD kinase
3	289	PANTHER	PTHR20275	NAD KINASE
7	289	SUPERFAMILY	SSF111331	NAD kinase/diacylglycerol kinase-like
7	289	InterPro	IPR016064	NAD kinase/diacylglycerol kinase-like domain superfamily
147	271	Pfam	PF20143	ATP-NAD kinase C-terminal domain

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

0.091

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Surrounding area

Pocket 2 P2Rank #2

0.052

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Surrounding area

Pocket 3 P2Rank #3

0.022

Likely same site as FPocket 1 2.7 Å 6 shared residues 100% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

0.007

Likely same site as FPocket 3 1.2 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 #3

0.431

Likely same site as P2Rank 4 1.2 Å 9 shared residues 100% of smaller site

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Surrounding area

Pocket 2 FPocket #1

0.206

Likely same site as P2Rank 3 2.7 Å 6 shared residues 100% of smaller site

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Surrounding area

Residue sets

UniProt: Active site:73-73 Proton acceptor

UniProt: Binding site:147-148

UniProt: Binding site:158-158

UniProt: Binding site:175-175

UniProt: Binding site:177-177

UniProt: Binding site:188-193

UniProt: Binding site:247-247

UniProt: Binding site:73-74

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.039

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Surrounding area

Pocket 2 P2Rank #2

0.016

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Surrounding area

Pocket 3 P2Rank #3

0.01

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Surrounding area

Pocket 4 P2Rank #4

0.005

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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_A0A0H3GU51	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_02430	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.

105 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 55 records from similar proteins

Structural ligands 52 0 loaded crystals

Measured bioactivity 3 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

5A8 PDB via homolog 524.6 Da · LogP 1.27 · TPSA 213.0 Open detail RCSB PDB

5A9 PDB via homolog Detail RCSB PDB

5AG PDB via homolog Detail RCSB PDB

5AJ PDB via homolog Detail RCSB PDB

5AK 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
5A8 RCSB PDB	5DHU	Q8Y8D7	524.6 Da LogP 1.27 TPSA 213.0	2 viol.	Alert	`c1ccc2c(c1)c(c[nH]2)CCNC(=O)CSc3nc4c(ncnc4n3[C@…`
5A9 RCSB PDB	5DHT	Q8Y8D7	564.4 Da LogP 1.55 TPSA 197.2	2 viol.	Alert	`c1cc(cc(c1)Br)CCNC(=O)CSc2nc3c(ncnc3n2[C@H]4[C@…`
5AG RCSB PDB	5DHS	Q8Y8D7	509.6 Da LogP 0.77 TPSA 197.2	2 viol.	Alert	`C#Cc1cccc(c1)CCNC(=O)CSc2nc3c(ncnc3n2C4C(C(C(O4…`
5AJ RCSB PDB	5DHR	Q8Y8D7	525.6 Da LogP 0.67 TPSA 225.8	2 viol.	Alert	`c1ccc2c(c1)[nH]c(n2)CCNC(=O)CSc3nc4c(ncnc4n3[C@…`
5AK RCSB PDB	5DHQ	Q8Y8D7	539.4 Da LogP 0.23 TPSA 168.6	2 viol.	✓ Clean	`c1cc(cc(c1)Br)CCNC(=O)CSc2nc3c(ncnc3n2[C@H]4[C@…`
5AQ RCSB PDB	5DHP	Q8Y8D7	460.5 Da LogP -0.53 TPSA 168.6	1 viol.	✓ Clean	`c1ccc(cc1)CCNC(=O)CSc2nc3c(ncnc3n2[C@H]4[C@@H](…`
5CI RCSB PDB	3V8N	Q8Y8D7	519.3 Da LogP -2.41 TPSA 243.2	3 viol.	✓ Clean	`c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H]…`
5NB RCSB PDB	3V8N	Q8Y8D7	345.2 Da LogP -1.25 TPSA 145.3	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H]…`
A22 RCSB PDB	4DY6	Q8Y8D7	756.4 Da LogP -2.56 TPSA 387.4	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
A2D RCSB PDB	2I2D	Q8Y8D7	676.4 Da LogP -2.68 TPSA 340.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
A3N RCSB PDB	3V7Y	Q8Y8D7	304.3 Da LogP -1.75 TPSA 131.3	✓ Ro5	✓ Clean	`C#CCNCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O`
AOC RCSB PDB	3V80	Q8Y8D7	305.3 Da LogP -1.32 TPSA 128.5	✓ Ro5	✓ Clean	`C#CCOCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O`
CC5 RCSB PDB	2I2B	Q8Y8D7	237.2 Da LogP -1.34 TPSA 119.3	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H](CO3)O)O)N`
DTA RCSB PDB	2I2C	Q8Y8D7	564.6 Da LogP -1.55 TPSA 238.6	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
JXB RCSB PDB	6RBW	Q8Y8D7	311.1 Da LogP 2.26 TPSA 118.4	✓ Ro5	Alert	`c1nc(c2c(n1)n(c(n2)Br)CCCCN=[N+]=[N-])N`
JXE RCSB PDB	6RBT	Q8Y8D7	349.0 Da LogP 2.35 TPSA 69.6	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(c(n2)Br)CCCCBr)N`
JXH RCSB PDB	6RC0	Q8Y8D7	298.1 Da LogP 1.87 TPSA 78.8	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(c(n2)Br)[C@H]3CCCCO3)N`
JXK RCSB PDB	6RBZ	Q8Y8D7	271.1 Da LogP 0.52 TPSA 95.6	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(c(n2)Br)CCCN)N`
JXN RCSB PDB	6RBR	Q8Y8D7	242.1 Da LogP 1.19 TPSA 69.6	✓ Ro5	✓ Clean	`CCn1c2c(c(ncn2)N)nc1Br`
JXQ RCSB PDB	6RBO	Q8Y8D7	215.3 Da LogP 1.21 TPSA 69.6	✓ Ro5	✓ Clean	`C#CCCCCn1cnc2c1ncnc2N`
JXT RCSB PDB	6RBS	Q8Y8D7	280.1 Da LogP 1.58 TPSA 69.6	✓ Ro5	✓ Clean	`C#CCCCn1c2c(c(ncn2)N)nc1Br`
JXW RCSB PDB	6RC3	Q8Y8D7	211.7 Da LogP 0.96 TPSA 69.6	✓ Ro5	✓ Clean	`Cc1nc2c(ncnc2n1CCCl)N`
JXZ RCSB PDB	6RC4	Q8Y8D7	193.2 Da LogP -0.29 TPSA 89.8	✓ Ro5	✓ Clean	`Cc1nc2c(ncnc2n1CCO)N`
JY2 RCSB PDB	6RC2	Q8Y8D7	215.3 Da LogP 1.13 TPSA 69.6	✓ Ro5	✓ Clean	`Cc1nc2c(ncnc2n1CCCC#C)N`
JY5 RCSB PDB	6RC6	Q8Y8D7	273.3 Da LogP 0.45 TPSA 99.1	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(c(n2)C#CCO)C3CCCCO3)N`
JY8 RCSB PDB	6RC1	Q8Y8D7	177.2 Da LogP 0.74 TPSA 69.6	✓ Ro5	✓ Clean	`CCn1c(nc2c1ncnc2N)C`
JYB RCSB PDB	6RC5	Q8Y8D7	187.2 Da LogP 0.41 TPSA 69.6	✓ Ro5	✓ Clean	`CCn1c(nc2c1ncnc2N)C#C`
JYE RCSB PDB	6RBV	Q8Y8D7	297.1 Da LogP 1.87 TPSA 118.4	✓ Ro5	Alert	`c1nc(c2c(n1)n(c(n2)Br)CCCN=[N+]=[N-])N`
JYK RCSB PDB	6RBU	Q8Y8D7	283.1 Da LogP 1.48 TPSA 118.4	✓ Ro5	Alert	`c1nc(c2c(n1)n(c(n2)Br)CCN=[N+]=[N-])N`
JYN RCSB PDB	6RBP	Q8Y8D7	232.3 Da LogP 1.50 TPSA 118.4	✓ Ro5	Alert	`c1nc(c2c(n1)n(cn2)CCCCN=[N+]=[N-])N`
JYQ RCSB PDB	6RBQ	Q8Y8D7	265.3 Da LogP 1.47 TPSA 86.7	✓ Ro5	✓ Clean	`CC(=O)SCCCCn1cnc2c1ncnc2N`
JYT RCSB PDB	6RBX	Q8Y8D7	272.1 Da LogP 0.55 TPSA 89.8	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(c(n2)Br)CCCO)N`
JYW RCSB PDB	6RBY	Q8Y8D7	286.1 Da LogP 0.94 TPSA 89.8	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(c(n2)Br)CCCCO)N`
K1Z RCSB PDB	6RGE	Q8Y8D7	650.5 Da LogP -3.45 TPSA 314.6	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5…`
K28 RCSB PDB	6RGF	Q8Y8D7	663.5 Da LogP -3.54 TPSA 308.6	3 viol.	✓ Clean	`CN(CC#Cc1nc2c(ncnc2n1C3C(C(C(O3)CO)O)OP(=O)(O)O…`
K2H RCSB PDB	6RG7	Q8Y8D7	451.5 Da LogP -1.74 TPSA 203.0	1 viol.	✓ Clean	`CN(CC#Cc1[nH]c2c(n1)c(ncn2)N)CC3C(C(C(O3)n4cnc5…`
K2K RCSB PDB	6RG8	Q8Y8D7	451.5 Da LogP -1.69 TPSA 211.8	2 viol.	✓ Clean	`c1nc(c2c(n1)[nH]c(n2)C#CCCNCC3C(C(C(O3)n4cnc5c4…`
K2W RCSB PDB	6RGD	Q8Y8D7	583.6 Da LogP -3.61 TPSA 270.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNCCC#Cc4nc5c(ncnc…`
K38 RCSB PDB	6RGB	Q8Y8D7	569.5 Da LogP -4.00 TPSA 270.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNCC#Cc4nc5c(ncnc5…`
K3B RCSB PDB	6RG6	Q8Y8D7	438.4 Da LogP -1.66 TPSA 209.0	1 viol.	✓ Clean	`c1nc(c2c(n1)[nH]c(n2)C#CCOCC3C(C(C(O3)n4cnc5c4n…`
K3E RCSB PDB	6RGA	Q8Y8D7	569.5 Da LogP -3.60 TPSA 273.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5…`
K3H RCSB PDB	6RGC	Q8Y8D7	583.6 Da LogP -3.66 TPSA 262.1	3 viol.	✓ Clean	`CN(CC#Cc1nc2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)CC4C(C…`
K3K RCSB PDB	6RG9	Q8Y8D7	570.5 Da LogP -3.57 TPSA 268.1	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5…`
KF5 RCSB PDB	6RR2	Q8Y8D7	219.2 Da LogP 1.11 TPSA 78.8	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@@H]3CCCCO3)N`
MTA RCSB PDB	3V7U	Q8Y8D7	297.3 Da LogP -0.61 TPSA 119.3	✓ Ro5	✓ Clean	`CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)…`
POP RCSB PDB	1Z0S	O30297	176.0 Da LogP -2.08 TPSA 129.9	✓ Ro5	✓ Clean	`O[P@@](=O)([O-])O[P@@](=O)(O)[O-]`
Q9H RCSB PDB	6Z61	Q8Y8D7	613.6 Da LogP -3.78 TPSA 280.1	3 viol.	✓ Clean	`c1nc(c2c(n1)n(c(n2)C#CCOCC3C(C(C(O3)n4cnc5c4ncn…`
Q9K RCSB PDB	6Z64	Q8Y8D7	626.6 Da LogP -3.94 TPSA 288.1	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCN)CC#Cc4nc5c…`
Q9N RCSB PDB	6Z65	Q8Y8D7	654.6 Da LogP -3.71 TPSA 303.0	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5…`
Z8B RCSB PDB	3V8M	Q8Y8D7	371.2 Da LogP 0.10 TPSA 168.1	✓ Ro5	Alert	`c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H]…`
ZAS RCSB PDB	3V7W	Q8Y8D7	292.3 Da LogP -0.66 TPSA 168.1	✓ Ro5	Alert	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ZNB RCSB PDB	3V8P	Q8Y8D7	709.5 Da LogP -1.65 TPSA 316.5	3 viol.	Alert	`c1nc(c2c(n1)n(c(n2)SCC(=O)NC[C@@H]3[C@H]([C@H](…`

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
CHEMBL5435420 ChEMBL	Q721J8	7.27 ~53.7 nM	715.7 Da LogP -5.23 TPSA 317.1	3 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC#Cc3nc4c(N)ncn…`
CHEMBL5401045 ChEMBL	Q721J8	6.75 ~177.8 nM	708.7 Da LogP -4.46 TPSA 312.1	3 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC#Cc3nc4c(N)ncn…`
CHEMBL5419012 ChEMBL	Q721J8	6.30 ~501.2 nM	679.7 Da LogP -4.64 TPSA 300.1	3 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC#Cc3nc4c(N)ncn…`

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
ZINC1670865 ZINC	1.000	219.2 Da LogP 1.11 TPSA 78.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1CCCCO1`
ZINC2043262 ZINC	1.000	219.2 Da LogP 1.11 TPSA 78.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1CCCCO1`
ZINC13704083 ZINC	0.917	205.2 Da LogP 0.72 TPSA 78.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1CCCO1`
ZINC13783307 ZINC	0.917	205.2 Da LogP 0.72 TPSA 78.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1CCCO1`
ZINC21993689 ZINC	0.763	270.1 Da LogP 1.97 TPSA 69.6	✓ Ro5	✓ Clean	`CCCCn1c(Br)nc2c(N)ncnc21`
ZINC1621280 ZINC	0.750	216.2 Da LogP 1.10 TPSA 93.4	✓ Ro5	✓ Clean	`N#CCCCCn1cnc2c(N)ncnc21`
ZINC1760848 ZINC	0.732	244.3 Da LogP 1.88 TPSA 93.4	✓ Ro5	✓ Clean	`N#CCCCCCCn1cnc2c(N)ncnc21`
ZINC95627679 ZINC	0.727	317.6 Da LogP 2.94 TPSA 52.8	✓ Ro5	✓ Clean	`Clc1ncnc2c1nc(Br)n2[C@@H]1CCCCO1`
ZINC95627680 ZINC	0.727	317.6 Da LogP 2.94 TPSA 52.8	✓ Ro5	✓ Clean	`Clc1ncnc2c1nc(Br)n2[C@H]1CCCCO1`
ZINC141116247 ZINC	0.725	218.3 Da LogP 1.83 TPSA 52.8	✓ Ro5	✓ Clean	`Cc1ncnc2c1ncn2[C@@H]1CCCCO1`
ZINC141116453 ZINC	0.725	218.3 Da LogP 1.83 TPSA 52.8	✓ Ro5	✓ Clean	`Cc1ncnc2c1ncn2[C@H]1CCCCO1`
ZINC1665496 ZINC	0.707	330.1 Da LogP 2.13 TPSA 52.8	✓ Ro5	✓ Clean	`Ic1ncnc2c1ncn2[C@H]1CCCCO1`
ZINC2048343 ZINC	0.707	330.1 Da LogP 2.13 TPSA 52.8	✓ Ro5	✓ Clean	`Ic1ncnc2c1ncn2[C@@H]1CCCCO1`
ZINC74712 ZINC	0.707	238.7 Da LogP 2.18 TPSA 52.8	✓ Ro5	✓ Clean	`Clc1ncnc2c1ncn2[C@H]1CCCCO1`
ZINC74715 ZINC	0.707	238.7 Da LogP 2.18 TPSA 52.8	✓ Ro5	✓ Clean	`Clc1ncnc2c1ncn2[C@@H]1CCCCO1`
ZINC1532902 ZINC	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106 ZINC	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC43461152 ZINC	0.692	206.3 Da LogP 0.15 TPSA 95.6	✓ Ro5	✓ Clean	`NCCCCn1cnc2c(N)ncnc21`
ZINC5941333 ZINC	0.675	207.2 Da LogP 0.18 TPSA 89.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2CCCCO`
ZINC1684489 ZINC	0.674	262.3 Da LogP 1.72 TPSA 52.8	✓ Ro5	✓ Clean	`C[N+](C)(C)c1ncnc2c1ncn2[C@H]1CCCCO1`
ZINC3954053 ZINC	0.674	262.3 Da LogP 1.72 TPSA 52.8	✓ Ro5	✓ Clean	`C[N+](C)(C)c1ncnc2c1ncn2[C@@H]1CCCCO1`
ZINC145928131 ZINC	0.667	209.3 Da LogP 0.73 TPSA 69.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2CCCS`
ZINC1566904 ZINC	0.667	203.2 Da LogP 1.52 TPSA 69.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2C1CCCC1`
ZINC114103253 ZINC	0.659	237.2 Da LogP 1.25 TPSA 78.9	✓ Ro5	✓ Clean	`Nc1nc(F)nc2c1ncn2[C@@H]1CCCCO1`
ZINC114103255 ZINC	0.659	237.2 Da LogP 1.25 TPSA 78.9	✓ Ro5	✓ Clean	`Nc1nc(F)nc2c1ncn2[C@H]1CCCCO1`
ZINC1665493 ZINC	0.659	250.3 Da LogP 2.25 TPSA 52.8	✓ Ro5	✓ Clean	`CSc1ncnc2c1ncn2[C@H]1CCCCO1`
ZINC1665494 ZINC	0.659	234.3 Da LogP 1.53 TPSA 62.1	✓ Ro5	✓ Clean	`COc1ncnc2c1ncn2[C@H]1CCCCO1`
ZINC1666477 ZINC	0.659	233.3 Da LogP 1.57 TPSA 64.9	✓ Ro5	✓ Clean	`CNc1ncnc2c1ncn2[C@H]1CCCCO1`
ZINC1668442 ZINC	0.659	247.3 Da LogP 1.59 TPSA 56.1	✓ Ro5	✓ Clean	`CN(C)c1ncnc2c1ncn2[C@H]1CCCCO1`
ZINC1703266 ZINC	0.659	251.2 Da LogP -0.95 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](O)CO1`
ZINC2048259 ZINC	0.659	233.3 Da LogP 1.57 TPSA 64.9	✓ Ro5	✓ Clean	`CNc1ncnc2c1ncn2[C@@H]1CCCCO1`
ZINC2048345 ZINC	0.659	234.3 Da LogP 1.53 TPSA 62.1	✓ Ro5	✓ Clean	`COc1ncnc2c1ncn2[C@@H]1CCCCO1`
ZINC2048346 ZINC	0.659	250.3 Da LogP 2.25 TPSA 52.8	✓ Ro5	✓ Clean	`CSc1ncnc2c1ncn2[C@@H]1CCCCO1`
ZINC34546705 ZINC	0.659	234.3 Da LogP 1.02 TPSA 73.1	✓ Ro5	✓ Clean	`OCc1ncnc2c1ncn2[C@@H]1CCCCO1`
ZINC34546706 ZINC	0.659	234.3 Da LogP 1.02 TPSA 73.1	✓ Ro5	✓ Clean	`OCc1ncnc2c1ncn2[C@H]1CCCCO1`
ZINC39284401 ZINC	0.659	253.7 Da LogP 1.76 TPSA 78.9	✓ Ro5	✓ Clean	`Nc1nc(Cl)nc2c1ncn2[C@@H]1CCCCO1`
ZINC39284402 ZINC	0.659	253.7 Da LogP 1.76 TPSA 78.9	✓ Ro5	✓ Clean	`Nc1nc(Cl)nc2c1ncn2[C@H]1CCCCO1`
ZINC4778021 ZINC	0.659	247.3 Da LogP 1.59 TPSA 56.1	✓ Ro5	✓ Clean	`CN(C)c1ncnc2c1ncn2[C@@H]1CCCCO1`
ZINC4823958 ZINC	0.659	251.2 Da LogP -0.95 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](O)CO1`
ZINC4823962 ZINC	0.659	251.2 Da LogP -0.95 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@H](O)CO1`
ZINC4823965 ZINC	0.659	251.2 Da LogP -0.95 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](O)CO1`
ZINC1745939 ZINC	0.659	221.3 Da LogP 0.57 TPSA 89.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2CCCCCO`
ZINC104646465 ZINC	0.654	298.3 Da LogP -0.90 TPSA 113.3	✓ Ro5	✓ Clean	`CSC[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[…`
ZINC104896921 ZINC	0.654	298.3 Da LogP -0.90 TPSA 113.3	✓ Ro5	✓ Clean	`CSC[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O)…`
ZINC13508805 ZINC	0.654	298.3 Da LogP -0.90 TPSA 113.3	✓ Ro5	✓ Clean	`CSC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O…`
ZINC13508807 ZINC	0.654	298.3 Da LogP -0.90 TPSA 113.3	✓ Ro5	✓ Clean	`CSC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O)…`
ZINC13508809 ZINC	0.654	298.3 Da LogP -0.90 TPSA 113.3	✓ Ro5	✓ Clean	`CSC[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O)…`
ZINC28542039 ZINC	0.654	298.3 Da LogP -0.90 TPSA 113.3	✓ Ro5	✓ Clean	`CSC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O)…`
ZINC34328902 ZINC	0.654	298.3 Da LogP -0.90 TPSA 113.3	✓ Ro5	✓ Clean	`CSC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O…`
ZINC3593497 ZINC	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@](O)(CC(=O)O)C(=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 A0A0H3GU51

Chemistry

ChEMBL CHEMBL5435420 ChEMBL CHEMBL5401045 ChEMBL CHEMBL5419012