KpKP13 Protein target profile

putative DNA helicase

Accession: KP13_02537

Gene: AHE43000.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A6A8ECJ4

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Length 1219

Pocket druggability (P2Rank · AlphaFold DB model) 0.789

Direct ligand evidence 0 54 total records

Functional annotation 0 EC 6 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 gut-microbiome protein detected The current microbiome screen did not find a significant match in the screened reference genomes. Moderate predicted binding pocket FPocket selected-pocket score 0.59. This supports review but is not experimental validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.79. 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: Hit
Human identity (%): 37.755 Lower values reduce human off-target concern.
Human E-value: 1.33e-09
Gut microbiome similarity: 0.0% 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: 79.27 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) 0.789

Structure A0A6A8ECJ4

Pocket Pocket 1

Druggability (FPocket) 0.592

Structure A0A6A8ECJ4

Pocket Pocket 1

ColabFold model

P2Rank 0.782 · Pocket 1

FPocket 0.491 · Pocket 31

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 0 / 4744 genomes with a hit

Prevalence 0.0%

Sequence

Primary amino-acid sequence viewer.

METYLTGNFLNQYEDINTLNEYDRENGKPCLLEAAQNAKRVLIKFWPKDESKNNDIIEDLWRYEIRQLHRLKGLPGLGDYISSIVDSGKDERGFYLVLDADFRVPLSYIFKEKKTLSLNKEWIRNSRRIENRIKLWHNFIRIIKAIELLHSQGLLHRHLDKDSILTDPRSLDFDFQLTGFEWSLRVHAVSDKHNEYTSRDLKINKQYSFLSDWADLGFLIAELLNISSDRLINLQVTINDLVDETDLILDELILIRGLIGVMKLETNLSREAINGSIIIEKANTILKSLESLISKENSTRHIEFLFSAKANSEVTPDKITSVFNAIQYTINRDHGITISDKDIDECLDFITRDLSGKIYLSINKNRSNKEEILLYGEKLTYVLEKKRNGKTEDSDWNIAFCHAAYVEPPRQIKFKAKRIALERDVLKCIQFKSNNRYQGIYNSWDDLILELERDDNNILPNRVIVEGFAIYHLTEIAFAKSEIYPVTLISYDKDKTESKFFTVRIQCRQDDDHISTSLGIKPPAIRLHDNLENDRINSISWILTENNNFYDGDNEVTLDFIKTERNHEGVYEYIFTTNTLNPGFKKCFLIPSSVQGTIKQLSRRASSIDELSNHAELRSMLDDPYNNTIISEINNNLHSSFYSLDESKKDAFEKINKTLPIFLVQGPPGVGKTYLITTLVNQIFSNESESRIVLTAQSHSTVQHLYQEVTSSLDITNSKPLIVSCIKKDSDDDSDDISINQLDSLALEYIKRFIDSDIFDECTSTISKNSIISASRKSSKSDRYSLIKQILKSANMVFATTNSRQVEELISEKSQFDWSIMEETGKVTGVELLSPMLLSYRRLMIGDHKQLPPYATEKMREILTDINKLKNAIIIATDINNQQIKGDWIKERFTENFISTIDSETLEKLSSSAVRLHLLFESLVLEEKVKSQKYIDRYGDDRKHRKIASMLNFQHRMHPDIANLISSVFYDKKLKTEPSKEKFYRDANTITPFTFKPNSPLLNSPAIIWIDTPDVQQTKNNYAAESLPVWTNNLEKNTLLSVLEHLRVNSKAEKTPKLAIMSPYAKQVDLIKRSLDKKLHKEPNSLQIEYFQKPDDHSSFCSTVDGFQGAEADIVIVSMVRNNHHSYVRASLGFLLDSRRMNVLLSRAKYKMIIIGSFEFLKYWSDLIDKKEIKKGDLSNQFLVDLVNKLIEYEREGLLKKIDSREFKHVKQDKNKKRT

METYLTGNFLNQYEDINTLNEYDRENGKPCLLEAAQNAKRVLIKFWPKDESKNNDIIEDLWRYEIRQLHRLKGLPGLGDYISSIVDSGKDERGFYLVLDADFRVPLSYIFKEKKTLSLNKEWIRNSRRIENRIKLWHNFIRIIKAIELLHSQGLLHRHLDKDSILTDPRSLDFDFQLTGFEWSLRVHAVSDKHNEYTSRDLKINKQYSFLSDWADLGFLIAELLNISSDRLINLQVTINDLVDETDLILDELILIRGLIGVMKLETNLSREAINGSIIIEKANTILKSLESLISKENSTRHIEFLFSAKANSEVTPDKITSVFNAIQYTINRDHGITISDKDIDECLDFITRDLSGKIYLSINKNRSNKEEILLYGEKLTYVLEKKRNGKTEDSDWNIAFCHAAYVEPPRQIKFKAKRIALERDVLKCIQFKSNNRYQGIYNSWDDLILELERDDNNILPNRVIVEGFAIYHLTEIAFAKSEIYPVTLISYDKDKTESKFFTVRIQCRQDDDHISTSLGIKPPAIRLHDNLENDRINSISWILTENNNFYDGDNEVTLDFIKTERNHEGVYEYIFTTNTLNPGFKKCFLIPSSVQGTIKQLSRRASSIDELSNHAELRSMLDDPYNNTIISEINNNLHSSFYSLDESKKDAFEKINKTLPIFLVQGPPGVGKTYLITTLVNQIFSNESESRIVLTAQSHSTVQHLYQEVTSSLDITNSKPLIVSCIKKDSDDDSDDISINQLDSLALEYIKRFIDSDIFDECTSTISKNSIISASRKSSKSDRYSLIKQILKSANMVFATTNSRQVEELISEKSQFDWSIMEETGKVTGVELLSPMLLSYRRLMIGDHKQLPPYATEKMREILTDINKLKNAIIIATDINNQQIKGDWIKERFTENFISTIDSETLEKLSSSAVRLHLLFESLVLEEKVKSQKYIDRYGDDRKHRKIASMLNFQHRMHPDIANLISSVFYDKKLKTEPSKEKFYRDANTITPFTFKPNSPLLNSPAIIWIDTPDVQQTKNNYAAESLPVWTNNLEKNTLLSVLEHLRVNSKAEKTPKLAIMSPYAKQVDLIKRSLDKKLHKEPNSLQIEYFQKPDDHSSFCSTVDGFQGAEADIVIVSMVRNNHHSYVRASLGFLLDSRRMNVLLSRAKYKMIIIGSFEFLKYWSDLIDKKEIKKGDLSNQFLVDLVNKLIEYEREGLLKKIDSREFKHVKQDKNKKRT

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

6 GO

Subcellular localization

Localization: Unknown

Gene Ontology (GO)

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0004386 Catalysis of the reaction: ATP + H2O = ADP + phosphate, to drive the unwinding of a DNA or RNA helix.
GO:0006468 The process of introducing a phosphate group on to a protein.
GO:0004672 Catalysis of the phosphorylation of an amino acid residue in a protein, usually according to the reaction: a protein + ATP = a phosphoprotein + ADP.
GO:0043139 Unwinding a DNA helix in the 5' to 3' direction, driven by ATP hydrolysis.
GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

21 records

Show feature table

Start	End	DB	Term	Name
33	101	Gene3D	G3DSA:3.30.200.20	Phosphorylase Kinase; domain 1
549	1191	PANTHER	PTHR43788	DNA2/NAM7 HELICASE FAMILY MEMBER
943	1157	Pfam	PF13087	AAA domain
943	1157	InterPro	IPR041679	DNA2/NAM7 helicase-like, C-terminal
35	225	SUPERFAMILY	SSF56112	Protein kinase-like (PK-like)
35	225	InterPro	IPR011009	Protein kinase-like domain superfamily
955	1182	Gene3D	G3DSA:3.40.50.300	-
955	1182	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
1	382	ProSiteProfiles	PS50011	Protein kinase domain profile.
1	382	InterPro	IPR000719	Protein kinase domain
54	226	Gene3D	G3DSA:1.10.510.10	Transferase(Phosphotransferase) domain 1
592	869	Gene3D	G3DSA:3.40.50.300	-
592	869	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
639	1173	SUPERFAMILY	SSF52540	P-loop containing nucleoside triphosphate hydrolases
639	1173	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
957	1169	CDD	cd18808	SF1_C_Upf1
957	1169	InterPro	IPR047187	Upf1-like, C-terminal helicase domain
644	713	Pfam	PF13086	AAA domain
644	713	InterPro	IPR041677	DNA2/NAM7 helicase, helicase domain
770	854	Pfam	PF13086	AAA domain
770	854	InterPro	IPR041677	DNA2/NAM7 helicase, helicase 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

0.789

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Surrounding area

Pocket 2 P2Rank #2

0.608

Likely same site as FPocket 1 0.5 Å 19 shared residues 100% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.54

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Surrounding area

Pocket 4 P2Rank #4

0.332

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Surrounding area

Pocket 5 P2Rank #5

0.156

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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

0.592

Likely same site as P2Rank 2 0.5 Å 19 shared residues 100% of smaller site

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Surrounding area

Pocket 2 FPocket #109

0.328 Unusual size

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Surrounding area

Pocket 3 FPocket #19

0.275

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Surrounding area

Pocket 4 FPocket #6

0.268

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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

0.782

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Surrounding area

Pocket 2 P2Rank #2

0.767

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Surrounding area

Pocket 3 P2Rank #3

0.471

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Surrounding area

Pocket 4 P2Rank #4

0.3

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Surrounding area

Pocket 5 P2Rank #5

0.239

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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_A0A6A8ECJ4	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_02537	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.

54 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 4 records from similar proteins

Structural ligands 3 0 loaded crystals

Measured bioactivity 1 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

ALF PDB via homolog 103.0 Da · LogP 1.30 · TPSA 0.0 Open detail RCSB PDB

ANP PDB via homolog Detail RCSB PDB

MLI PDB via homolog Detail RCSB PDB

CHEMBL336296 ChEMBL via homolog Detail ChEMBL

ZINC3875258 ZINC proposed compound · Tanimoto 1.000 Detail ZINC

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
ALF RCSB PDB	2XZL	P30771	103.0 Da LogP 1.30 TPSA 0.0	✓ Ro5	✓ Clean	`F[Al-](F)(F)F`
ANP RCSB PDB	2GJK	Q92900-2	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
MLI RCSB PDB	2XZP	Q92900-2	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`

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
CHEMBL336296 ChEMBL	P51530	—	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)…`

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
ZINC3875258 ZINC	1.000	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)…`
ZINC8217150 ZINC	0.691	388.2 Da LogP -1.59 TPSA 197.6	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(…`
ZINC12502055 ZINC	0.667	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC12502057 ZINC	0.667	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC12502058 ZINC	0.667	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC13431057 ZINC	0.667	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC13431059 ZINC	0.667	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC25726736 ZINC	0.667	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC3861746 ZINC	0.667	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)…`
ZINC53683723 ZINC	0.667	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC82142138 ZINC	0.667	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC82142140 ZINC	0.667	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC13516025 ZINC	0.655	499.2 Da LogP -1.99 TPSA 276.7	2 viol.	✓ Clean	`O=c1nc(NO)ccn1[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@…`
ZINC143630623 ZINC	0.644	497.2 Da LogP -1.75 TPSA 256.4	2 viol.	✓ Clean	`CNc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)…`
ZINC149873609 ZINC	0.644	497.2 Da LogP -1.75 TPSA 256.4	2 viol.	✓ Clean	`CNc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)…`
ZINC218375897 ZINC	0.644	497.2 Da LogP -1.75 TPSA 256.4	2 viol.	✓ Clean	`CNc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC218375979 ZINC	0.644	497.2 Da LogP -1.75 TPSA 256.4	2 viol.	✓ Clean	`CNc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC13546305 ZINC	0.638	452.1 Da LogP -0.44 TPSA 223.9	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2CC[C@H](CO[P@](=O)(O)O[P@@](=O)(…`
ZINC104864216 ZINC	0.632	403.2 Da LogP -2.33 TPSA 223.9	2 viol.	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C…`
ZINC12504412 ZINC	0.632	403.2 Da LogP -2.33 TPSA 223.9	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)…`
ZINC12504413 ZINC	0.632	403.2 Da LogP -2.33 TPSA 223.9	2 viol.	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[…`
ZINC12504414 ZINC	0.632	403.2 Da LogP -2.33 TPSA 223.9	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[…`
ZINC13431045 ZINC	0.632	403.2 Da LogP -2.33 TPSA 223.9	2 viol.	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[…`
ZINC13431047 ZINC	0.632	403.2 Da LogP -2.33 TPSA 223.9	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)…`
ZINC13548733 ZINC	0.632	403.2 Da LogP -2.33 TPSA 223.9	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[…`
ZINC33913782 ZINC	0.632	403.2 Da LogP -2.33 TPSA 223.9	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[…`
ZINC8215624 ZINC	0.632	403.2 Da LogP -2.33 TPSA 223.9	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[…`
ZINC1857524169 ZINC	0.621	419.2 Da LogP -2.11 TPSA 230.1	2 viol.	✓ Clean	`O=c1nc(NO)ccn1[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)…`
ZINC13540477 ZINC	0.617	499.2 Da LogP -0.84 TPSA 253.3	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC218579342 ZINC	0.617	499.2 Da LogP -0.84 TPSA 253.3	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC218579414 ZINC	0.617	499.2 Da LogP -0.84 TPSA 253.3	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC218579482 ZINC	0.617	499.2 Da LogP -0.84 TPSA 253.3	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC12405780 ZINC	0.613	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H]…`
ZINC12502832 ZINC	0.613	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H]…`
ZINC13547650 ZINC	0.613	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)…`
ZINC4823971 ZINC	0.613	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O…`
ZINC4823975 ZINC	0.613	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…`
ZINC4823980 ZINC	0.613	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O…`
ZINC4823984 ZINC	0.613	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…`
ZINC5011204 ZINC	0.613	295.3 Da LogP -1.80 TPSA 145.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COC=O)[C@@H](O)[C@H…`
ZINC5011205 ZINC	0.613	295.3 Da LogP -1.80 TPSA 145.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC=O)[C@@H](O)[C@…`
ZINC5011206 ZINC	0.613	295.3 Da LogP -1.80 TPSA 145.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COC=O)[C@@H](O)[C@@…`
ZINC5011208 ZINC	0.613	295.3 Da LogP -1.80 TPSA 145.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC=O)[C@@H](O)[C@…`
ZINC79460727 ZINC	0.613	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC79460732 ZINC	0.613	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC231393162 ZINC	0.611	287.2 Da LogP -2.75 TPSA 156.9	✓ Ro5	✓ Clean	`NC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](…`
ZINC5104172 ZINC	0.611	287.2 Da LogP -2.75 TPSA 156.9	✓ Ro5	✓ Clean	`NC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O…`
ZINC5104173 ZINC	0.611	287.2 Da LogP -2.75 TPSA 156.9	✓ Ro5	✓ Clean	`NC(=O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](…`
ZINC5104174 ZINC	0.611	287.2 Da LogP -2.75 TPSA 156.9	✓ Ro5	✓ Clean	`NC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](…`
ZINC5104175 ZINC	0.611	287.2 Da LogP -2.75 TPSA 156.9	✓ Ro5	✓ Clean	`NC(=O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=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 A0A6A8ECJ4

Chemistry

ChEMBL CHEMBL336296