KpKP13 Protein target profile

Fumarate nitrate reduction regulatory protein

Accession: KP13_05031

Gene: AHE44794.1 fnr 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GMU3

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Length 250

Pocket druggability (P2Rank · AlphaFold DB model) 0.882

Direct ligand evidence 0 56 total records

Functional annotation 0 EC 8 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

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: 3.1% 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: 90.06 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) 0.882

Structure A0A0H3GMU3

Pocket Pocket 1

Druggability (FPocket) 0.511

Structure A0A0H3GMU3

Pocket Pocket 1

ColabFold model

P2Rank 0.845 · Pocket 1

FPocket 0.235 · Pocket 14

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 146 / 4744 genomes with a hit

Prevalence 3.1%

Sequence

Primary amino-acid sequence viewer.

MIPEKRIIRRIQSGGCAIHCQDCSISQLCIPFTLNEHELDQLDNIIERKKPIQKGQTLFKAGDELKSLYAIRSGTIKSYTITEQGDEQITGFHLAGDLVGFDAIGTGLHPSFAQALETSMVCEIPFETLDDLSGKMPNLRQQMMRLMSGEIKGDQDMILLLSKKNAEERLAAFIYNLSRRFAQRGFSPREFRLTMTRGDIGNYLGLTVETISRLLGRFQKSGMLAVKGKYITIENSDLLAQLAGQARNVA

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

8 GO

Subcellular localization

Localization: Cytoplasmic

Gene Ontology (GO)

GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription.
GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
GO:0003700 A transcription regulator activity that modulates transcription of gene sets via selective and non-covalent binding to a specific double-stranded genomic DNA sequence (sometimes referred to as a motif) within a cis-regulatory region. Regulatory regions include promoters (proximal and distal) and enhancers. Genes are transcriptional units, and include bacterial operons.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0032993 A macromolecular complex containing both protein and DNA molecules.
GO:0051539 Binding to a 4 iron, 4 sulfur (4Fe-4S) cluster; this cluster consists of four iron atoms, with the inorganic sulfur atoms found between the irons and acting as bridging ligands.
GO:0001216 A DNA-binding transcription factor activity that activates or increases transcription of specific gene sets.
GO:0000976 Binding to a specific sequence of DNA that is part of a regulatory region that controls transcription of that section of the DNA. The transcribed region might be described as a gene, cistron, or operon.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

32 records

Show feature table

Start	End	DB	Term	Name
34	144	CDD	cd00038	CAP_ED
34	144	InterPro	IPR000595	Cyclic nucleotide-binding domain
51	132	Pfam	PF00027	Cyclic nucleotide-binding domain
51	132	InterPro	IPR000595	Cyclic nucleotide-binding domain
209	224	PRINTS	PR00034	CRP bacterial regulatory protein HTH signature
209	224	InterPro	IPR012318	Crp-type HTH domain
193	209	PRINTS	PR00034	CRP bacterial regulatory protein HTH signature
193	209	InterPro	IPR012318	Crp-type HTH domain
165	250	Gene3D	G3DSA:1.10.10.10	-
165	250	InterPro	IPR036388	Winged helix-like DNA-binding domain superfamily
30	151	SMART	SM00100	cnmp_10
30	151	InterPro	IPR000595	Cyclic nucleotide-binding domain
50	244	PANTHER	PTHR24567	CRP FAMILY TRANSCRIPTIONAL REGULATORY PROTEIN
187	235	SMART	SM00419	crpmeuga4
187	235	InterPro	IPR012318	Crp-type HTH domain
193	224	Pfam	PF00325	Bacterial regulatory proteins, crp family
193	224	InterPro	IPR012318	Crp-type HTH domain
23	162	SUPERFAMILY	SSF51206	cAMP-binding domain-like
23	162	InterPro	IPR018490	Cyclic nucleotide-binding domain superfamily
30	104	ProSiteProfiles	PS50042	cAMP/cGMP binding motif profile.
30	104	InterPro	IPR000595	Cyclic nucleotide-binding domain
195	218	ProSitePatterns	PS00042	Crp-type HTH domain signature.
195	218	InterPro	IPR018335	Transcription regulator HTH, Crp-type, conserved site
19	164	Gene3D	G3DSA:2.60.120.10	Jelly Rolls
19	164	InterPro	IPR014710	RmlC-like jelly roll fold
166	233	CDD	cd00092	HTH_CRP
19	164	FunFam	G3DSA:2.60.120.10:FF:000004	Fumarate/nitrate reduction transcriptional regulator Fnr
164	237	ProSiteProfiles	PS51063	Crp-type HTH domain profile.
164	237	InterPro	IPR012318	Crp-type HTH domain
165	245	FunFam	G3DSA:1.10.10.10:FF:000028	Fumarate/nitrate reduction transcriptional regulator Fnr
165	244	SUPERFAMILY	SSF46785	Winged helix DNA-binding domain
165	244	InterPro	IPR036390	Winged helix DNA-binding domain superfamily

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

0.882

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Surrounding area

Pocket 2 P2Rank #2

0.22

Likely same site as FPocket 9 2.0 Å 11 shared residues 100% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.095

Likely same site as FPocket 1 2.1 Å 9 shared residues 100% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

0.012

Likely same site as FPocket 11 2.7 Å 7 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 #1

0.511

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

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Surrounding area

Pocket 2 FPocket #9

0.361

Likely same site as P2Rank 2 2.0 Å 11 shared residues 100% of smaller site

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Surrounding area

Pocket 3 FPocket #11

0.356

Likely same site as P2Rank 4 2.7 Å 7 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

0.845

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Surrounding area

Pocket 2 P2Rank #2

0.101

Likely same site as FPocket 14 3.3 Å 10 shared residues 100% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.082

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Surrounding area

Pocket 4 P2Rank #4

0.021

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Surrounding area

Pocket 5 P2Rank #5

0.002

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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_A0A0H3GMU3	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_05031	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 ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 6 records from similar proteins

Structural ligands 6 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

2FT PDB via homolog 168.1 Da · LogP 0.57 · TPSA 74.6 Open detail RCSB PDB

AKG PDB via homolog Detail RCSB PDB

BTB PDB via homolog Detail RCSB PDB

FES PDB via homolog Detail RCSB PDB

PCG 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
2FT RCSB PDB	3LA3	P0A4U6	168.1 Da LogP 0.57 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(C(=O)O)(F)F)C(=O)O`
AKG RCSB PDB	3LA2	P0A4U6	146.1 Da LogP -0.50 TPSA 91.7	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)C(=O)O`
BTB RCSB PDB	2XGX	P29283	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
FES RCSB PDB	5CVR	Q70ET4	175.8 Da LogP 1.29 TPSA 0.0	✓ Ro5	✓ Clean	`S1[Fe]S[Fe]1`
PCG RCSB PDB	4N9I	C3SQJ7	345.2 Da LogP -1.52 TPSA 174.8	✓ Ro5	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@H]4C(O3)CO[P@](=O)(O4)…`
SP1 RCSB PDB	4R8H	P0ACJ8	345.3 Da LogP -0.70 TPSA 137.8	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)C…`

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
ZINC12501894 ZINC	1.000	345.2 Da LogP -1.52 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]…`
ZINC1615342 ZINC	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC33494013 ZINC	1.000	345.2 Da LogP -1.52 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]…`
ZINC4095501 ZINC	1.000	345.2 Da LogP -1.52 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]3…`
ZINC88465990 ZINC	1.000	345.2 Da LogP -1.52 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@H]…`
ZINC4095503 ZINC	0.746	330.2 Da LogP -1.11 TPSA 148.8	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O…`
ZINC4533542 ZINC	0.746	330.2 Da LogP -1.11 TPSA 148.8	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C…`
ZINC4533545 ZINC	0.746	330.2 Da LogP -1.11 TPSA 148.8	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C…`
ZINC13515981 ZINC	0.701	415.3 Da LogP -0.37 TPSA 177.9	✓ Ro5	✓ Clean	`CCCC(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O…`
ZINC25757995 ZINC	0.689	346.2 Da LogP -1.81 TPSA 168.8	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)c2ncn([C@H]3O[C@H]4CO[P@](=O)(O)O[…`
ZINC25757999 ZINC	0.689	346.2 Da LogP -1.81 TPSA 168.8	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)c2ncn([C@H]3O[C@H]4CO[P@@](=O)(O)O…`
ZINC12502230 ZINC	0.672	329.2 Da LogP -0.82 TPSA 154.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@@…`
ZINC3581269 ZINC	0.672	329.2 Da LogP -0.82 TPSA 154.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H…`
ZINC3869448 ZINC	0.672	329.2 Da LogP -0.82 TPSA 154.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C@@H]…`
ZINC3869449 ZINC	0.672	329.2 Da LogP -0.82 TPSA 154.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H]2CO[P@](=O)(O)O[C@@H…`
ZINC3869450 ZINC	0.672	329.2 Da LogP -0.82 TPSA 154.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C@@H]…`
ZINC3869451 ZINC	0.672	329.2 Da LogP -0.82 TPSA 154.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H]2CO[P@](=O)(O)O[C@@H…`
ZINC3873977 ZINC	0.672	329.2 Da LogP -0.82 TPSA 154.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H…`
ZINC4245698 ZINC	0.672	329.2 Da LogP -0.82 TPSA 154.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@@…`
ZINC5080458 ZINC	0.656	323.3 Da LogP -0.89 TPSA 137.5	✓ Ro5	✓ Clean	`CC1(C)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[…`
ZINC5080460 ZINC	0.656	323.3 Da LogP -0.89 TPSA 137.5	✓ Ro5	✓ Clean	`CC1(C)OC[C@@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)…`
ZINC5080462 ZINC	0.656	323.3 Da LogP -0.89 TPSA 137.5	✓ Ro5	✓ Clean	`CC1(C)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[…`
ZINC5080463 ZINC	0.656	323.3 Da LogP -0.89 TPSA 137.5	✓ Ro5	✓ Clean	`CC1(C)OC[C@@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)…`
ZINC38580931 ZINC	0.651	345.2 Da LogP -1.58 TPSA 168.9	✓ Ro5	✓ Clean	`Nc1c2ncn([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@H]4[C@…`
ZINC25757988 ZINC	0.641	346.2 Da LogP -1.40 TPSA 169.0	✓ Ro5	✓ Clean	`O=c1nc(O)[nH]c2c1ncn2[C@H]1O[C@H]2CO[P@@](=O)(O…`
ZINC25757992 ZINC	0.641	346.2 Da LogP -1.40 TPSA 169.0	✓ Ro5	✓ Clean	`O=c1nc(O)[nH]c2c1ncn2[C@H]1O[C@H]2CO[P@@](=O)(O…`
ZINC38581024 ZINC	0.641	346.2 Da LogP -1.40 TPSA 169.0	✓ Ro5	✓ Clean	`O=c1nc(O)[nH]c2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(…`
ZINC38580933 ZINC	0.635	329.2 Da LogP -0.82 TPSA 154.8	✓ Ro5	✓ Clean	`Nc1ncc2ncn([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@H]4[…`
ZINC101148330 ZINC	0.634	445.3 Da LogP 0.81 TPSA 153.2	✓ Ro5	✓ Clean	`O=c1c2ncn([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@H]4[C…`
ZINC17142115 ZINC	0.613	320.2 Da LogP -1.66 TPSA 172.2	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]…`
ZINC22047759 ZINC	0.613	320.2 Da LogP -1.66 TPSA 172.2	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]3…`
ZINC255997527 ZINC	0.613	320.2 Da LogP -1.66 TPSA 172.2	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]3…`
ZINC33650193 ZINC	0.613	320.2 Da LogP -1.66 TPSA 172.2	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H]3CO[P@](=O)(O)O[C@H]3[…`
ZINC33650194 ZINC	0.613	320.2 Da LogP -1.66 TPSA 172.2	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]…`
ZINC25757703 ZINC	0.609	330.2 Da LogP -1.11 TPSA 148.8	✓ Ro5	✓ Clean	`O=c1nc[nH]c2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C…`
ZINC25757707 ZINC	0.609	330.2 Da LogP -1.11 TPSA 148.8	✓ Ro5	✓ Clean	`O=c1nc[nH]c2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C…`
ZINC13516347 ZINC	0.600	353.2 Da LogP -0.15 TPSA 133.2	✓ Ro5	✓ Clean	`O=[P@]1(O)OC[C@H]2O[C@@H](n3cnc4c3ncn3ccnc43)[C…`
ZINC38580945 ZINC	0.597	443.4 Da LogP 0.11 TPSA 192.9	1 viol.	✓ Clean	`NCCCCCCNc1nc(N)c2ncn([C@@H]3O[C@@H]4CO[P@](=O)(…`
ZINC4095499 ZINC	0.571	305.2 Da LogP -1.40 TPSA 146.1	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]3[C@H]…`
ZINC13516498 ZINC	0.563	399.3 Da LogP 0.34 TPSA 157.9	✓ Ro5	✓ Clean	`CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)…`
ZINC14948944 ZINC	0.563	399.3 Da LogP 0.34 TPSA 157.9	✓ Ro5	✓ Clean	`CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)…`
ZINC256769854 ZINC	0.563	399.3 Da LogP 0.34 TPSA 157.9	✓ Ro5	✓ Clean	`CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)…`
ZINC256769855 ZINC	0.563	399.3 Da LogP 0.34 TPSA 157.9	✓ Ro5	✓ Clean	`CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)…`
ZINC13829346 ZINC	0.548	433.3 Da LogP 0.85 TPSA 157.9	✓ Ro5	✓ Clean	`O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)…`
ZINC31474923 ZINC	0.548	419.3 Da LogP 1.21 TPSA 140.8	✓ Ro5	✓ Clean	`O=[P@@]1(O)OC[C@H]2O[C@@H](n3cnc4c(NCc5ccccc5)n…`
ZINC44559643 ZINC	0.548	433.3 Da LogP 0.85 TPSA 157.9	✓ Ro5	✓ Clean	`O=C(Nc1ncnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C…`
ZINC4824676 ZINC	0.545	328.2 Da LogP -0.21 TPSA 141.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ccn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C@@H]…`
ZINC4824677 ZINC	0.545	328.2 Da LogP -0.21 TPSA 141.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ccn2[C@@H]1O[C@H]2CO[P@](=O)(O)O[C@@H…`
ZINC4824678 ZINC	0.545	328.2 Da LogP -0.21 TPSA 141.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ccn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C@@H]…`
ZINC4824679 ZINC	0.545	328.2 Da LogP -0.21 TPSA 141.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ccn2[C@@H]1O[C@H]2CO[P@](=O)(O)O[C@@H…`

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 A0A0H3GMU3