KpKP13 Protein target profile

Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase

Accession: KP13_04750

Gene: AHE43713.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GVR2

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Length 355

Pocket druggability (P2Rank · AlphaFold DB model) 0.567

Direct ligand evidence 0 76 total records

Functional annotation 1 EC 2 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

No similar human protein detected The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Second pocket predictor agrees P2Rank predicted binding-site probability 0.57. Structure available AlphaFold DB model + ColabFold model Review the complete evidence below

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: 1.3% 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: 96.54 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) 0.567

Structure A0A0H3GVR2

Pocket Pocket 1

Druggability (FPocket) 0.256

Structure A0A0H3GVR2

Pocket Pocket 8

ColabFold model

P2Rank 0.478 · Pocket 1

FPocket 0.251 · Pocket 12

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 60 / 4744 genomes with a hit

Prevalence 1.3%

Sequence

Primary amino-acid sequence viewer.

METLSALLAAIPQPDVAAMARAQQHIDGLLKPPGSLGRLETLAVQLAGLPGLQGQLALAEKAIVVMCADHGVWHEGVTPSPQVVTAIHAGNMVRGNTGVCVLAAQAGARVQVVDVGIDADPLPGLINLKVARGSGNIARTAAMSSQQAETVLLASMHLTRQLAADGVKAFGVGELGMANTTPAAATISVLTGSDPDAVVGCGANLPLAQRGHKVAVVRQAIAHNQPNPADGLDVLAKVGGYDLVGMTGVILGAASCGLPVVLDGFLSYASALAACRMAPSAHPYLIPSHLSAEKGAQIALDALGLRPYLDMDMRLGEGSGAALAMHLLDAASVMYNQMGTLAQSNIVLPDSAPSS

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 2 GO

Subcellular localization

Localization: Cytoplasmic

Enzyme Commission (EC)

2.4.2.21

Gene Ontology (GO)

GO:0008939 Catalysis of the reaction: 5,6-dimethylbenzimidazole + nicotinate D-ribonucleotide = alpha-ribazole 5'-phosphate + H+ + nicotinate.
GO:0009236 The chemical reactions and pathways resulting in the formation of cobalamin (vitamin B12), a water-soluble vitamin characterized by possession of a corrin nucleus containing a cobalt atom.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

24 records

Show feature table

Start	End	DB	Term	Name
4	346	PANTHER	PTHR43463	NICOTINATE-NUCLEOTIDE--DIMETHYLBENZIMIDAZOLE PHOSPHORIBOSYLTRANSFERASE
4	346	InterPro	IPR003200	Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase
1	2	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
59	329	FunFam	G3DSA:3.40.50.10210:FF:000001	Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase
15	346	NCBIfam	TIGR03160	nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase
15	346	InterPro	IPR017846	Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase, bacterial type
1	63	Gene3D	G3DSA:1.10.1610.10	-
1	63	InterPro	IPR023195	Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase, N-terminal
13	348	Hamap	MF_00230	Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase [cobT].
13	348	InterPro	IPR017846	Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase, bacterial type
324	353	Gene3D	G3DSA:1.10.1610.10	-
324	353	InterPro	IPR023195	Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase, N-terminal
5	345	SUPERFAMILY	SSF52733	Nicotinate mononucleotide:5,6-dimethylbenzimidazole phosphoribosyltransferase (CobT)
5	345	InterPro	IPR036087	Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase-like superfamily
64	323	Gene3D	G3DSA:3.40.50.10210	-
64	323	InterPro	IPR036087	Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase-like superfamily
23	355	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
11	345	Pfam	PF02277	Phosphoribosyltransferase
11	345	InterPro	IPR003200	Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase
12	22	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
31	343	CDD	cd02439	DMB-PRT_CobT
31	343	InterPro	IPR003200	Nicotinate-nucleotide-dimethylbenzimidazole phosphoribosyltransferase
3	11	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
1	22	Phobius	SIGNAL_PEPTIDE	Signal peptide region

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

0.567

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Surrounding area

Pocket 2 P2Rank #2

0.03

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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 #8

0.256

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Surrounding area

Pocket 2 FPocket #2

0.213

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Surrounding area

Residue sets

UniProt: Active site:317-317 Proton acceptor

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_A0A0H3GVR2	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_04750	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.

76 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 26 records from similar proteins

Structural ligands 26 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

13X PDB via homolog 126.1 Da · LogP 0.80 · TPSA 60.7 Open detail RCSB PDB

150 PDB via homolog Detail RCSB PDB

1RB PDB via homolog Detail RCSB PDB

2AC PDB via homolog Detail RCSB PDB

2AF 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
13X RCSB PDB	4HDK	F6MZ55	126.1 Da LogP 0.80 TPSA 60.7	✓ Ro5	✓ Clean	`c1c(cc(cc1O)O)O`
150 RCSB PDB	1L4F	Q05603	136.2 Da LogP 1.47 TPSA 52.0	✓ Ro5	✓ Clean	`Cc1cc(c(cc1C)N)N`
1RB RCSB PDB	1L5K	Q05603	330.2 Da LogP -0.24 TPSA 134.3	✓ Ro5	✓ Clean	`c1ccc2c(c1)ncn2[C@@H]3[C@@H]([C@@H]([C@H](O3)CO…`
2AC RCSB PDB	1L4M	Q05603	123.2 Da LogP 1.28 TPSA 46.2	✓ Ro5	✓ Clean	`Cc1ccc(c(c1)N)O`
2AF RCSB PDB	1L4N	Q05603	109.1 Da LogP 0.97 TPSA 46.2	✓ Ro5	✓ Clean	`c1ccc(c(c1)N)O`
2MP RCSB PDB	1L5O	Q05603	122.2 Da LogP 2.01 TPSA 20.2	✓ Ro5	✓ Clean	`Cc1ccc(cc1C)O`
34A RCSB PDB	1L4K	Q05603	121.2 Da LogP 1.89 TPSA 26.0	✓ Ro5	✓ Clean	`Cc1ccc(cc1C)N`
5MB RCSB PDB	1JHM	Q05603	132.2 Da LogP 1.87 TPSA 28.7	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)[nH]cn2`
5OB RCSB PDB	1JHP	Q05603	148.2 Da LogP 1.57 TPSA 37.9	✓ Ro5	✓ Clean	`COc1ccc2c(c1)[nH]cn2`
7RA RCSB PDB	1L5M	Q05603	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`c1c2c(ncn2[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)…`
7RP RCSB PDB	1L5L	Q05603	332.2 Da LogP -1.45 TPSA 160.0	✓ Ro5	✓ Clean	`c1c2c(ncn1)ncn2[C@@H]3[C@@H]([C@@H]([C@H](O3)CO…`
AAM RCSB PDB	1JHA	Q05603	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`c1nc(c2c(n1)ncn2[C@@H]3[C@@H]([C@@H]([C@H](O3)C…`
ADE RCSB PDB	1JH8	Q05603	135.1 Da LogP -0.06 TPSA 80.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)c(ncn2)N`
BZI RCSB PDB	1L5F	Q05603	118.1 Da LogP 1.56 TPSA 28.7	✓ Ro5	✓ Clean	`c1ccc2c(c1)[nH]cn2`
DMD RCSB PDB	1D0S	Q05603	146.2 Da LogP 2.18 TPSA 28.7	✓ Ro5	✓ Clean	`Cc1cc2c(cc1C)nc[nH]2`
IND RCSB PDB	1L4H	Q05603	117.2 Da LogP 2.17 TPSA 15.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)cc[nH]2`
IPH RCSB PDB	1JHX	Q05603	94.1 Da LogP 1.39 TPSA 20.2	✓ Ro5	✓ Clean	`c1ccc(cc1)O`
MCT RCSB PDB	1L4G	Q05603	124.1 Da LogP 1.41 TPSA 40.5	✓ Ro5	Alert	`Cc1ccc(c(c1)O)O`
NCN RCSB PDB	1L4F	Q05603	335.2 Da LogP -2.23 TPSA 160.5	✓ Ro5	✓ Clean	`c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P…`
NIO RCSB PDB	1D0V	Q05603	123.1 Da LogP 0.78 TPSA 50.2	✓ Ro5	✓ Clean	`c1cc(cnc1)C(=O)O`
P2P RCSB PDB	1JHR	Q05603	348.2 Da LogP -1.74 TPSA 180.3	✓ Ro5	✓ Clean	`c1c2c(ncn2[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)…`
PCR RCSB PDB	1JHV	Q05603	108.1 Da LogP 1.70 TPSA 20.2	✓ Ro5	✓ Clean	`Cc1ccc(cc1)O`
PMO RCSB PDB	1JHQ	Q05603	360.3 Da LogP -0.23 TPSA 143.5	✓ Ro5	✓ Clean	`COc1ccc2c(c1)ncn2[C@@H]3[C@@H]([C@@H]([C@H](O3)…`
RBZ RCSB PDB	1D0V	Q05603	358.3 Da LogP 0.38 TPSA 134.3	✓ Ro5	✓ Clean	`Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O…`
RMB RCSB PDB	1JHO	Q05603	344.3 Da LogP 0.07 TPSA 134.3	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)ncn2[C@@H]3[C@@H]([C@@H]([C@H](O3)C…`
XYD RCSB PDB	1L4L	Q05603	121.2 Da LogP 1.89 TPSA 26.0	✓ Ro5	✓ Clean	`Cc1ccc(c(c1)N)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
ZINC4095572 ZINC	0.830	336.2 Da LogP -1.60 TPSA 157.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H…`
ZINC77311659 ZINC	0.830	336.2 Da LogP -1.60 TPSA 157.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@H]…`
ZINC77311660 ZINC	0.830	336.2 Da LogP -1.60 TPSA 157.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@H]…`
ZINC77311661 ZINC	0.830	336.2 Da LogP -1.60 TPSA 157.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H…`
ZINC1592410 ZINC	0.739	212.2 Da LogP 1.54 TPSA 59.9	✓ Ro5	Alert	`O=C(C(=O)c1cccnc1)c1cccnc1`
ZINC15637018 ZINC	0.724	250.3 Da LogP 3.23 TPSA 66.6	✓ Ro5	✓ Clean	`c1nc2ccc(Oc3ccc4nc[nH]c4c3)cc2[nH]1`
ZINC5809524 ZINC	0.712	324.2 Da LogP -3.05 TPSA 190.2	✓ Ro5	✓ Clean	`Nc1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]…`
ZINC5809525 ZINC	0.712	324.2 Da LogP -3.05 TPSA 190.2	✓ Ro5	✓ Clean	`Nc1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H…`
ZINC13518964 ZINC	0.704	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515 ZINC	0.704	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC1571045 ZINC	0.704	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158 ZINC	0.704	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC2046931 ZINC	0.704	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310 ZINC	0.704	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891 ZINC	0.704	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893 ZINC	0.704	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180 ZINC	0.704	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156 ZINC	0.704	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897 ZINC	0.704	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O…`
ZINC4806442 ZINC	0.704	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC62152741 ZINC	0.704	211.1 Da LogP 2.63 TPSA 28.7	✓ Ro5	✓ Clean	`Cc1cc2[nH]cnc2cc1Br`
ZINC8613167 ZINC	0.704	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC97446425 ZINC	0.704	258.1 Da LogP 2.48 TPSA 28.7	✓ Ro5	✓ Clean	`Cc1cc2[nH]cnc2cc1I`
ZINC12505585 ZINC	0.684	200.2 Da LogP 3.49 TPSA 29.5	✓ Ro5	✓ Clean	`Cc1ccc(Oc2ccc(O)cc2)cc1`
ZINC254518779 ZINC	0.684	212.3 Da LogP 4.12 TPSA 45.0	✓ Ro5	Alert	`Cc1ccc(N=Nc2ccc(O)cc2)cc1`
ZINC4948010 ZINC	0.684	212.3 Da LogP 4.12 TPSA 45.0	✓ Ro5	Alert	`Cc1ccc(/N=N/c2ccc(O)cc2)cc1`
ZINC65395235 ZINC	0.676	238.3 Da LogP 3.55 TPSA 37.9	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc3nc[nH]c3c2)c(C)c1`
ZINC12503278 ZINC	0.673	335.2 Da LogP -2.20 TPSA 163.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H…`
ZINC1532667 ZINC	0.673	335.2 Da LogP -2.20 TPSA 163.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc[n+]([C@H]2O[C@@H](COP(=O)(O)O)[C@H]…`
ZINC2545161 ZINC	0.673	335.2 Da LogP -2.20 TPSA 163.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@@H](COP(=O)(O)O)[C@H…`
ZINC3870109 ZINC	0.673	335.2 Da LogP -2.20 TPSA 163.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@@H](COP(=O)(O)O)[C@@…`
ZINC40465856 ZINC	0.673	335.2 Da LogP -2.20 TPSA 163.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@H]…`
ZINC40762833 ZINC	0.673	335.2 Da LogP -2.20 TPSA 163.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc[n+]([C@H]2O[C@H](COP(=O)(O)O)[C@@H]…`
ZINC4228273 ZINC	0.673	335.2 Da LogP -2.20 TPSA 163.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H…`
ZINC77311638 ZINC	0.673	335.2 Da LogP -2.20 TPSA 163.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@H]…`
ZINC1560705 ZINC	0.673	347.2 Da LogP -1.91 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H…`
ZINC5250137 ZINC	0.673	347.2 Da LogP -1.91 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]…`
ZINC5250138 ZINC	0.673	347.2 Da LogP -1.91 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H…`
ZINC5250139 ZINC	0.673	347.2 Da LogP -1.91 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@…`
ZINC3869399 ZINC	0.667	278.3 Da LogP 0.26 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1cc2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2c…`
ZINC3869400 ZINC	0.667	278.3 Da LogP 0.26 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1cc2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2…`
ZINC4096880 ZINC	0.667	278.3 Da LogP 0.26 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1cc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc…`
ZINC88466335 ZINC	0.667	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1c(N)ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H…`
ZINC895879 ZINC	0.667	278.3 Da LogP 0.26 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1cc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c…`
ZINC895884 ZINC	0.667	278.3 Da LogP 0.26 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1cc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2…`
ZINC16951960 ZINC	0.660	250.3 Da LogP -0.35 TPSA 87.7	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3ccccc32)[C@H](O)[C@H]1O`
ZINC5117556 ZINC	0.660	250.3 Da LogP -0.35 TPSA 87.7	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](n2cnc3ccccc32)[C@H](O)[C@@H]1O`
ZINC5542403 ZINC	0.660	250.3 Da LogP -0.35 TPSA 87.7	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3ccccc32)[C@H](O)[C@@H]1O`
ZINC5542406 ZINC	0.660	250.3 Da LogP -0.35 TPSA 87.7	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@@H](n2cnc3ccccc32)[C@H](O)[C@@H]1O`
ZINC5542410 ZINC	0.660	250.3 Da LogP -0.35 TPSA 87.7	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3ccccc32)[C@@H](O)[C@@H]1O`

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 A0A0H3GVR2