KpKP13 Protein target profile

Glucose-1-phosphate thymidylyltransferase in cps region

Accession: KP13_03797

Gene: AHE43665.1 rmlA 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GQN6

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Length 289

Pocket druggability (P2Rank · AlphaFold DB model) 0.908

Direct ligand evidence 0 81 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

Second pocket predictor agrees P2Rank predicted binding-site probability 0.91. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 31 structural and 0 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 (%): 34.545 Lower values reduce human off-target concern.
Human E-value: 3.05e-07
Gut microbiome similarity: 49.9% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 75.433 Higher values support similarity to known essential genes.
DEG E-value: 9.160000000000001e-167 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 96.72 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) 0.908

Structure A0A0H3GQN6

Pocket Pocket 1

Druggability (FPocket) 0.309

Structure A0A0H3GQN6

Pocket Pocket 17

ColabFold model

P2Rank 0.902 · Pocket 1

FPocket 0.626 · Pocket 2

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 2366 / 4744 genomes with a hit

Prevalence 49.9%

Sequence

Primary amino-acid sequence viewer.

MKGIVLAGGSGTRLYPITQGVSKQLLPIYDKPMIFYPVSVLMLAGIRDILIISTPDDMPSFQRLLGDGSQFGVNFSYAIQPSPDGLAQAFIIGEKFIGNDACALVLGDNIYFGQSFGKKLEAAAAKTSGATVFGYQVLDPERFGVVEFDENYKALSIEEKPLKPKSDWAVTGLYFYDNNVVEMAKDVKPSERGELEITTLNQMYLERGDLQVELLGRGFAWLDTGTHDSLMDASQFIHTIEKRQGMKVACLEEIAYRNQWLSAEGVAVQAERLKKTEYGAYLKRLLNER

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Subcellular localization

Localization: Cytoplasmic

Enzyme Commission (EC)

2.7.7.24

Gene Ontology (GO)

GO:0045226 OBSOLETE. The chemical reactions and pathways resulting in the formation of polysaccharides used in extracellular structures.
GO:0009058 A cellular process consisting of the biochemical pathways by which a living organism synthesizes chemical substances. This typically represents the energy-requiring part of metabolism in which simpler substances are transformed into more complex ones.
GO:0008879 Catalysis of the reaction: alpha-D-glucose 1-phosphate + dTTP = diphosphate + dTDP-glucose.
GO:0046872 Binding to a metal ion.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
54	289	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	289	Gene3D	G3DSA:3.90.550.10	Spore Coat Polysaccharide Biosynthesis Protein SpsA; Chain A
1	289	InterPro	IPR029044	Nucleotide-diphospho-sugar transferases
2	238	Pfam	PF00483	Nucleotidyl transferase
2	238	InterPro	IPR005835	Nucleotidyl transferase domain
34	53	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	289	FunFam	G3DSA:3.90.550.10:FF:000023	Glucose-1-phosphate thymidylyltransferase
2	286	NCBIfam	TIGR01207	glucose-1-phosphate thymidylyltransferase RfbA
2	286	InterPro	IPR005907	Glucose-1-phosphate thymidylyltransferase, short form
1	240	CDD	cd02538	G1P_TT_short
1	240	InterPro	IPR005907	Glucose-1-phosphate thymidylyltransferase, short form
1	288	PANTHER	PTHR43532	GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE
1	288	InterPro	IPR005907	Glucose-1-phosphate thymidylyltransferase, short form
1	287	SUPERFAMILY	SSF53448	Nucleotide-diphospho-sugar transferases
1	287	InterPro	IPR029044	Nucleotide-diphospho-sugar transferases
1	33	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular 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

0.908

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Surrounding area

Pocket 2 P2Rank #2

0.277

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Surrounding area

Pocket 3 P2Rank #3

0.064

Likely same site as FPocket 17 2.1 Å 11 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 #17

0.309

Likely same site as P2Rank 3 2.1 Å 11 shared residues 100% of smaller site

Show in viewer

Surrounding area

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.902

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Surrounding area

Pocket 2 P2Rank #2

0.36

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Surrounding area

Pocket 3 P2Rank #3

0.056

Likely same site as FPocket 2 1.5 Å 13 shared residues 100% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

0.013

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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_A0A0H3GQN6	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_03797	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.

81 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 31 records from similar proteins

Structural ligands 31 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

4WF PDB via homolog 233.2 Da · LogP -0.13 · TPSA 101.1 Open detail RCSB PDB

942 PDB via homolog Detail RCSB PDB

BBE PDB via homolog Detail RCSB PDB

BZ0 PDB via homolog Detail RCSB PDB

DAU 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
4WF RCSB PDB	3ZLL	Q9HU22	233.2 Da LogP -0.13 TPSA 101.1	✓ Ro5	✓ Clean	`c1ccc(cc1)CN2C(=C(C(=O)NC2=O)N)O`
942 RCSB PDB	4B42	Q9HU22	316.4 Da LogP 1.20 TPSA 101.2	✓ Ro5	✓ Clean	`CCCCN1C(=C(C(=O)NC1=O)N(C)C(=O)c2ccccc2)N`
BBE RCSB PDB	4B5B	Q9HU22	400.5 Da LogP 1.30 TPSA 118.3	✓ Ro5	✓ Clean	`Cc1cccc(c1)S(=O)(=O)N(C)C2=C(N(C(=O)NC2=O)Cc3cc…`
BZ0 RCSB PDB	4B2W	Q9HU22	336.4 Da LogP 1.42 TPSA 110.0	✓ Ro5	✓ Clean	`c1ccc(cc1)CN2C(=C(C(=O)NC2=O)NC(=O)c3ccccc3)N`
DAU RCSB PDB	4HO5	Q9AGY4	564.3 Da LogP -3.46 TPSA 276.8	3 viol.	✓ Clean	`CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@]…`
DGT RCSB PDB	3PKQ	P26393	507.2 Da LogP -1.31 TPSA 278.9	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O…`
DH5 RCSB PDB	5FU8	Q9HU22	479.4 Da LogP 2.06 TPSA 118.3	✓ Ro5	✓ Clean	`Cc1cc(ccc1Br)CN2C(=C(C(=O)NC2=O)N(C)S(=O)(=O)c3…`
DTP RCSB PDB	3PKP	P26393	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@]…`
FKH RCSB PDB	5FU0	Q9HU22	400.5 Da LogP 1.30 TPSA 118.3	✓ Ro5	✓ Clean	`Cc1cccc(c1)CN2C(=C(C(=O)NC2=O)N(C)S(=O)(=O)c3cc…`
GDU RCSB PDB	4HO9	Q9AGY4	566.3 Da LogP -4.79 TPSA 297.0	3 viol.	✓ Clean	`C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`
GJB RCSB PDB	4B4B	Q9HU22	232.2 Da LogP 0.70 TPSA 66.5	✓ Ro5	✓ Clean	`c1ccc(cc1)CCN2C(=O)CC(=O)NC2=O`
HKX RCSB PDB	5FUH	Q9HU22	465.3 Da LogP 1.75 TPSA 118.3	✓ Ro5	✓ Clean	`CN(C1=C(N(C(=O)NC1=O)Cc2cccc(c2)Br)N)S(=O)(=O)c…`
HNR RCSB PDB	4ARW	Q9HU22	352.4 Da LogP 0.74 TPSA 118.3	✓ Ro5	✓ Clean	`CCCCN1C(=C(C(=O)NC1=O)N(C)S(=O)(=O)c2ccccc2)N`
JWT RCSB PDB	4B4M	Q9HU22	404.4 Da LogP 1.13 TPSA 118.3	✓ Ro5	✓ Clean	`CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)N)S(=O)(=O)c3ccc…`
KDT RCSB PDB	5FTV	Q9HU22	465.3 Da LogP 1.75 TPSA 118.3	✓ Ro5	✓ Clean	`CN(C1=C(N(C(=O)NC1=O)Cc2ccc(cc2)Br)N)S(=O)(=O)c…`
KKT RCSB PDB	4B4G	Q9HU22	366.4 Da LogP 0.73 TPSA 118.3	✓ Ro5	✓ Clean	`CCCCS(=O)(=O)N(C)C1=C(N(C(=O)NC1=O)Cc2ccccc2)N`
LD6 RCSB PDB	5FYE	Q9HU22	404.4 Da LogP 1.13 TPSA 118.3	✓ Ro5	✓ Clean	`CN(C1=C(N(C(=O)NC1=O)Cc2cccc(c2)F)N)S(=O)(=O)c3…`
M9Z RCSB PDB	6T37	Q9HU22	524.6 Da LogP 0.96 TPSA 161.0	1 viol.	✓ Clean	`CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)NCCCn3cc(nn3)CN)…`
MBK RCSB PDB	6T38	Q9HU22	536.5 Da LogP 2.32 TPSA 130.3	1 viol.	✓ Clean	`CN(C1=C(N(C(=O)NC1=O)Cc2ccc(cc2)Br)NCCCCN)S(=O)…`
N5Y RCSB PDB	4ASY	Q9HU22	350.4 Da LogP 1.44 TPSA 101.2	✓ Ro5	✓ Clean	`CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)N)C(=O)c3ccccc3`
N6A RCSB PDB	4ASJ	Q9HU22	386.4 Da LogP 0.99 TPSA 118.3	✓ Ro5	✓ Clean	`CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)N)S(=O)(=O)c3ccc…`
NIQ RCSB PDB	4B2X	Q9HU22	266.3 Da LogP 1.27 TPSA 92.9	✓ Ro5	✓ Clean	`CCCCN1C(=C(C(=O)NC1=O)NC2CCCC2)N`
NVQ RCSB PDB	6TQG	Q9HU22	536.5 Da LogP 2.19 TPSA 116.3	1 viol.	✓ Clean	`CNCCCNC1=C(C(=O)NC(=O)N1Cc2ccc(cc2)Br)N(C)S(=O)…`
NWL RCSB PDB	4B3U	Q9HU22	260.3 Da LogP 0.60 TPSA 92.9	✓ Ro5	✓ Clean	`CCNC1=C(N(C(=O)NC1=O)Cc2ccccc2)N`
P3I RCSB PDB	5FTS	Q9HU22	465.3 Da LogP 1.75 TPSA 118.3	✓ Ro5	✓ Clean	`CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2Br)N)S(=O)(=O)c3c…`
THM RCSB PDB	4HO2	Q9AGY4	242.2 Da LogP -1.51 TPSA 104.6	✓ Ro5	✓ Clean	`CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O`
TRH RCSB PDB	1G3L	Q9HU22	548.3 Da LogP -2.43 TPSA 256.5	3 viol.	✓ Clean	`C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[P@](=O)(O)…`
TTP RCSB PDB	1G2V	Q9HU22	482.2 Da LogP -1.16 TPSA 244.1	2 viol.	✓ Clean	`CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@]…`
UD1 RCSB PDB	4HOC	Q9AGY4	607.4 Da LogP -4.65 TPSA 305.9	3 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[P@@]…`
UPG RCSB PDB	1IIN	P26393	566.3 Da LogP -4.79 TPSA 297.0	3 viol.	✓ Clean	`C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`
Y46 RCSB PDB	3ZLK	Q9HU22	372.4 Da LogP 0.97 TPSA 127.0	✓ Ro5	✓ Clean	`c1ccc(cc1)CN2C(=C(C(=O)NC2=O)NS(=O)(=O)c3ccccc3…`

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
ZINC13434881 ZINC	1.000	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@H](CO[P@@](=O)(…`
ZINC13507072 ZINC	1.000	482.2 Da LogP -1.16 TPSA 244.1	2 viol.	✓ Clean	`Cc1cn([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)O[P@…`
ZINC14140848 ZINC	1.000	352.4 Da LogP 0.74 TPSA 118.3	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(C)S(=O)(=O)c2ccccc2)c(=O)[nH]c1=O`
ZINC17083504 ZINC	1.000	233.2 Da LogP -0.13 TPSA 101.1	✓ Ro5	✓ Clean	`Nc1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O`
ZINC3246457 ZINC	1.000	266.3 Da LogP 1.27 TPSA 92.9	✓ Ro5	✓ Clean	`CCCCn1c(N)c(NC2CCCC2)c(=O)[nH]c1=O`
ZINC3276805 ZINC	1.000	260.3 Da LogP 0.60 TPSA 92.9	✓ Ro5	✓ Clean	`CCNc1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O`
ZINC33979251 ZINC	1.000	482.2 Da LogP -1.16 TPSA 244.1	2 viol.	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@…`
ZINC4344385 ZINC	1.000	232.2 Da LogP 0.70 TPSA 66.5	✓ Ro5	✓ Clean	`O=C1CC(=O)N(CCc2ccccc2)C(=O)N1`
ZINC7688373 ZINC	1.000	350.4 Da LogP 1.44 TPSA 101.2	✓ Ro5	✓ Clean	`CN(C(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O`
ZINC7799558 ZINC	1.000	316.4 Da LogP 1.20 TPSA 101.2	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(C)C(=O)c2ccccc2)c(=O)[nH]c1=O`
ZINC12503053 ZINC	0.959	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC33979243 ZINC	0.959	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC33979244 ZINC	0.959	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)OP(=O)…`
ZINC33979245 ZINC	0.959	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)OP(=…`
ZINC33979246 ZINC	0.959	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC8215882 ZINC	0.959	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC6552309 ZINC	0.844	378.4 Da LogP 2.01 TPSA 101.2	✓ Ro5	✓ Clean	`CCc1ccc(C(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=…`
ZINC111459735 ZINC	0.836	481.2 Da LogP -1.20 TPSA 249.9	2 viol.	✓ Clean	`Cc1cn([C@@H]2C[C@H](N)[C@H](CO[P@@](=O)(O)O[P@@…`
ZINC138164075 ZINC	0.836	498.2 Da LogP 0.21 TPSA 227.1	2 viol.	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@…`
ZINC142512519 ZINC	0.818	498.2 Da LogP 0.21 TPSA 227.1	2 viol.	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@…`
ZINC7799574 ZINC	0.809	330.4 Da LogP 1.50 TPSA 101.2	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(C)C(=O)c2ccc(C)cc2)c(=O)[nH]c1=O`
ZINC9245373 ZINC	0.809	428.5 Da LogP 0.85 TPSA 135.3	✓ Ro5	✓ Clean	`CN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1c(N)n(Cc2ccccc2)…`
ZINC3269772 ZINC	0.805	274.3 Da LogP 0.99 TPSA 92.9	✓ Ro5	✓ Clean	`CCCNc1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O`
ZINC13523519 ZINC	0.804	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)c(…`
ZINC1532628 ZINC	0.804	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=…`
ZINC1678872 ZINC	0.804	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O…`
ZINC2047010 ZINC	0.804	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=O…`
ZINC3870253 ZINC	0.804	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O…`
ZINC3870254 ZINC	0.804	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)…`
ZINC6523446 ZINC	0.804	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=…`
ZINC113218151 ZINC	0.800	486.1 Da LogP -1.33 TPSA 244.1	2 viol.	✓ Clean	`O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@](=O)…`
ZINC80168152 ZINC	0.800	486.1 Da LogP -1.33 TPSA 244.1	2 viol.	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO[P@@](=O…`
ZINC5861124 ZINC	0.792	395.4 Da LogP 1.35 TPSA 144.3	✓ Ro5	✓ Clean	`CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1c(N)n(Cc2ccccc…`
ZINC7764539 ZINC	0.792	330.4 Da LogP 1.59 TPSA 101.2	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(CC)C(=O)c2ccccc2)c(=O)[nH]c1=O`
ZINC7799530 ZINC	0.792	395.3 Da LogP 1.96 TPSA 101.2	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(C)C(=O)c2ccc(Br)cc2)c(=O)[nH]c1=O`
ZINC7799632 ZINC	0.792	344.4 Da LogP 1.76 TPSA 101.2	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(C)C(=O)c2ccc(CC)cc2)c(=O)[nH]c1=O`
ZINC8704564 ZINC	0.792	317.3 Da LogP 0.59 TPSA 114.1	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(C)C(=O)c2ccncc2)c(=O)[nH]c1=O`
ZINC59206718 ZINC	0.786	498.2 Da LogP -1.98 TPSA 264.4	2 viol.	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO[P@@](=O…`
ZINC14656277 ZINC	0.776	372.5 Da LogP 2.49 TPSA 101.2	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(C)C(=O)c2ccc(C(C)(C)C)cc2)c(=O)[n…`
ZINC9463446 ZINC	0.776	443.5 Da LogP 2.85 TPSA 106.1	✓ Ro5	Alert	`Cc1ccc(C)n1-c1ccc(C(=O)N(C)c2c(N)n(Cc3ccccc3)c(…`
ZINC3226347 ZINC	0.775	322.4 Da LogP 1.78 TPSA 92.9	✓ Ro5	✓ Clean	`Nc1c(NCc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1`
ZINC138954515 ZINC	0.772	496.2 Da LogP -1.66 TPSA 261.2	2 viol.	✓ Clean	`O=Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P…`
ZINC339576 ZINC	0.767	288.3 Da LogP 0.15 TPSA 101.2	✓ Ro5	✓ Clean	`CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O`
ZINC3885656 ZINC	0.767	288.4 Da LogP 1.38 TPSA 92.9	✓ Ro5	✓ Clean	`CCCCNc1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O`
ZINC14227155 ZINC	0.765	442.3 Da LogP 1.80 TPSA 101.2	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(C)C(=O)c2cccc(I)c2)c(=O)[nH]c1=O`
ZINC7799617 ZINC	0.765	334.4 Da LogP 1.33 TPSA 101.2	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(C)C(=O)c2cccc(F)c2)c(=O)[nH]c1=O`
ZINC8724791 ZINC	0.765	359.4 Da LogP 1.26 TPSA 104.4	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(C)C(=O)c2cccc(N(C)C)c2)c(=O)[nH]c…`
ZINC9450513 ZINC	0.765	350.8 Da LogP 1.85 TPSA 101.2	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(C)C(=O)c2cccc(Cl)c2)c(=O)[nH]c1=O`
ZINC8429382 ZINC	0.761	317.3 Da LogP 0.33 TPSA 113.2	✓ Ro5	✓ Clean	`CCNC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O`
ZINC13120873 ZINC	0.760	442.5 Da LogP 3.24 TPSA 110.4	✓ Ro5	✓ Clean	`CN(C(=O)c1cccc(Oc2ccccc2)c1)c1c(N)n(Cc2ccccc2)c…`

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 A0A0H3GQN6