KpKP13 Protein target profile

L-threonine 3-dehydrogenase

Accession: KP13_00204

Gene: tdh AHE42118.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GXB7

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Length 341

Pocket druggability (P2Rank · AlphaFold DB model) 0.952

Direct ligand evidence 0 79 total records

Functional annotation 1 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

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Moderate predicted binding pocket FPocket selected-pocket score 0.45. This supports review but is not experimental validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.95. 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 (%): 32.432 Lower values reduce human off-target concern.
Human E-value: 1.06e-08
Gut microbiome similarity: 6.8% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 97.067 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 97.7 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) 0.952

Structure A0A0H3GXB7

Pocket Pocket 1

Druggability (FPocket) 0.45

Structure A0A0H3GXB7

Pocket Pocket 5

ColabFold model

P2Rank 0.936 · Pocket 1

FPocket 0.43 · Pocket 11

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 322 / 4744 genomes with a hit

Prevalence 6.8%

Sequence

Primary amino-acid sequence viewer.

MKALSKLKAEEGIWMTDVPEPEVGHNDLLIKIRKTAICGTDVHIYNWDEWSQKTIPVPMVVGHEYVGEVVGIGQEVRGFKIGDRVSGEGHITCGHCRNCRAGRTHLCRNTIGVGVNRPGCFAEYLVIPAFNAFKIPDNISDDLASIFDPFGNAVHTALSFDLVGEDVLVSGAGPIGVMAAAVAKHVGARNVVITDVNEYRLELARKMGVTRAVNVAKENLNDVMAELGMTEGFDVGLEMSGAPPAFRSMLDTMNHGGRIAMLGIPPSDMSIDWTKVIFKGLFIKGIYGREMFETWYKMAALIQSGLDLSPIITHRFGIDDFQKGFDAMRSGQSGKVVLSWD

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Subcellular localization

Localization: Cytoplasmic

Enzyme Commission (EC)

1.1.1.103

Gene Ontology (GO)

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
GO:0008270 Binding to a zinc ion (Zn).
GO:0006567 The chemical reactions and pathways resulting in the breakdown of L-threonine.
GO:0008743 Catalysis of the reaction: L-threonine + NAD+ = (2S)-2-amino-3-oxobutanoate + NADH + H+.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0019518 OBSOLETE. The chemical reactions and pathways resulting in the breakdown of L-threonine (the L-enantiomer of 2-amino-3-hydroxybutyric acid) to form 2-amino-3-oxobutanoate, which is subsequently converted to glycine.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

20 records

Show feature table

Start	End	DB	Term	Name
20	328	Gene3D	G3DSA:3.90.180.10	-
12	338	SMART	SM00829	PKS_ER_names_mod
12	338	InterPro	IPR020843	Polyketide synthase, enoylreductase domain
153	286	FunFam	G3DSA:3.40.50.720:FF:000059	L-threonine 3-dehydrogenase
141	305	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
141	305	InterPro	IPR036291	NAD(P)-binding domain superfamily
3	340	NCBIfam	TIGR00692	L-threonine 3-dehydrogenase
3	340	InterPro	IPR004627	L-threonine 3-dehydrogenase
62	76	ProSitePatterns	PS00059	Zinc-containing alcohol dehydrogenases signature.
62	76	InterPro	IPR002328	Alcohol dehydrogenase, zinc-type, conserved site
1	173	SUPERFAMILY	SSF50129	GroES-like
1	173	InterPro	IPR011032	GroES-like superfamily
1	340	Hamap	MF_00627	L-threonine 3-dehydrogenase [tdh].
1	340	InterPro	IPR004627	L-threonine 3-dehydrogenase
1	340	PANTHER	PTHR43401	L-THREONINE 3-DEHYDROGENASE
174	303	Pfam	PF00107	Zinc-binding dehydrogenase
174	303	InterPro	IPR013149	Alcohol dehydrogenase-like, C-terminal
26	134	Pfam	PF08240	Alcohol dehydrogenase GroES-like domain
26	134	InterPro	IPR013154	Alcohol dehydrogenase-like, N-terminal
153	286	Gene3D	G3DSA:3.40.50.720	-

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

0.952

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Surrounding area

Pocket 2 P2Rank #2

0.027

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Surrounding area

Pocket 3 P2Rank #3

0.011

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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 #5

0.45

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Surrounding area

Residue sets

UniProt: Active site:40-40 Charge relay system

UniProt: Active site:43-43 Charge relay system

UniProt: Binding site:107-107

UniProt: Binding site:175-175

UniProt: Binding site:195-195

UniProt: Binding site:200-200

UniProt: Binding site:262-264

UniProt: Binding site:286-287

UniProt: Binding site:38-38

UniProt: Binding site:63-63

UniProt: Binding site:64-64

UniProt: Binding site:93-93

UniProt: Binding site:96-96

UniProt: Binding site:99-99

UniProt: Site:148-148 Important for catalytic activity for the proton relay mechanism but does not participate directly in the coordination of zinc atom

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.936

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Surrounding area

Pocket 2 P2Rank #2

0.043

Likely same site as FPocket 11 2.4 Å 8 shared residues 100% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.015

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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_A0A0H3GXB7	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_00204	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.

79 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 29 records from similar proteins

Structural ligands 8 0 loaded crystals

Measured bioactivity 21 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

572 PDB via homolog 301.4 Da · LogP -1.10 · TPSA 89.9 Open detail RCSB PDB

BMD PDB via homolog Detail RCSB PDB

BO3 PDB via homolog Detail RCSB PDB

CCB PDB via homolog Detail RCSB PDB

ETF 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
572 RCSB PDB	1PL6	Q00796	301.4 Da LogP -1.10 TPSA 89.9	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)N1CCN(CC1)c2ccnc(n2)CO`
BMD RCSB PDB	3PII	P42328	87.1 Da LogP 0.27 TPSA 43.1	✓ Ro5	✓ Clean	`CCCC(=O)N`
BO3 RCSB PDB	1E3J	O96496	61.8 Da LogP -2.05 TPSA 60.7	✓ Ro5	✓ Clean	`B(O)(O)O`
CCB RCSB PDB	1U3T	P07327	167.3 Da LogP 1.94 TPSA 20.3	✓ Ro5	✓ Clean	`C1CCC(C1)N(C=O)C2CCC2`
ETF RCSB PDB	1RJW	P42328	100.0 Da LogP 0.54 TPSA 20.2	✓ Ro5	✓ Clean	`C(C(F)(F)F)O`
FU2 RCSB PDB	3S2F	Q46UZ9	96.1 Da LogP 1.09 TPSA 30.2	✓ Ro5	✓ Clean	`c1cc(oc1)C=O`
ISP RCSB PDB	3S2F	Q46UZ9	140.1 Da LogP 0.50 TPSA 66.8	✓ Ro5	✓ Clean	`CC(C)OP(=O)(O)O`
PYZ RCSB PDB	1HSO	P07327	194.0 Da LogP 1.01 TPSA 28.7	✓ Ro5	✓ Clean	`c1c(cn[nH]1)I`

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
CND ChEMBL	P07327	8.70 ~2.0 nM	663.4 Da LogP -3.58 TPSA 331.4	3 viol.	✓ Clean	`c1c(c[nH+]cc1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O…`
CHEMBL347716 ChEMBL	Q00796	7.92 ~12.0 nM	344.4 Da LogP 0.57 TPSA 98.5	✓ Ro5	✓ Clean	`C[C@@H]1CN(c2ccnc(CCO)n2)CCN1c1ccnc([C@@H](C)O)…`
CHEMBL151615 ChEMBL	Q00796	7.70 ~20.0 nM	330.4 Da LogP 0.45 TPSA 98.5	✓ Ro5	✓ Clean	`Cc1cc(CO)nc(N2CCN(c3ccnc([C@@H](C)O)n3)CC2)n1`
CHEMBL90344 ChEMBL	Q00796	7.57 ~26.9 nM	315.4 Da LogP -0.54 TPSA 89.9	✓ Ro5	✓ Clean	`C[C@@H](O)c1nccc(N2CCN(S(=O)(=O)N(C)C)CC2)n1`
CHEMBL149981 ChEMBL	Q00796	7.40 ~39.8 nM	330.4 Da LogP 0.18 TPSA 98.5	✓ Ro5	✓ Clean	`C[C@@H](O)c1nccc(N2CCN(c3ccnc(CCO)n3)CC2)n1`
CHEMBL556517 ChEMBL	Q00796	7.36 ~43.7 nM	335.4 Da LogP 2.40 TPSA 65.4	✓ Ro5	✓ Clean	`C[C@@H](O)c1nccc(N2CCN(c3ccc4ccccc4n3)CC2)n1`
CHEMBL150296 ChEMBL	Q00796	7.23 ~58.9 nM	344.4 Da LogP 0.57 TPSA 98.5	✓ Ro5	✓ Clean	`C[C@@H](O)c1nccc(N2CCN(c3ccnc(CCO)n3)C[C@@H]2C)…`
CHEMBL146805 ChEMBL	Q00796	7.19 ~64.6 nM	327.4 Da LogP 1.91 TPSA 65.4	✓ Ro5	✓ Clean	`OCc1nccc(N2CCN(c3nsc4ccccc34)CC2)n1`
CHEMBL151605 ChEMBL	Q00796	7.06 ~87.1 nM	321.4 Da LogP 1.84 TPSA 65.4	✓ Ro5	✓ Clean	`OCc1nccc(N2CCN(c3ccc4ccccc4n3)CC2)n1`
CHEMBL151268 ChEMBL	Q00796	7.03 ~93.3 nM	300.4 Da LogP 0.70 TPSA 78.3	✓ Ro5	✓ Clean	`Cc1cc(C)nc(N2CCN(c3ccnc(CO)n3)CC2)n1`
CHEMBL357712 ChEMBL	Q00796	6.92 ~120.2 nM	311.3 Da LogP 1.44 TPSA 78.5	✓ Ro5	✓ Clean	`OCc1nccc(N2CCN(c3noc4ccccc34)CC2)n1`
CHEMBL423753 ChEMBL	Q00796	6.85 ~141.3 nM	300.4 Da LogP 0.70 TPSA 78.3	✓ Ro5	✓ Clean	`Cc1cc(N2CCN(c3ccnc(CO)n3)CC2)nc(C)n1`
CHEMBL358327 ChEMBL	Q00796	6.82 ~151.4 nM	321.4 Da LogP 1.84 TPSA 65.4	✓ Ro5	✓ Clean	`OCc1nccc(N2CCN(c3nccc4ccccc34)CC2)n1`
CHEMBL91846 ChEMBL	Q00796	6.76 ~173.8 nM	315.4 Da LogP -0.54 TPSA 89.9	✓ Ro5	✓ Clean	`CC(O)c1nccc(N2CCN(S(=O)(=O)N(C)C)CC2)n1`
CHEMBL148647 ChEMBL	Q00796	6.72 ~190.5 nM	311.3 Da LogP 1.44 TPSA 78.5	✓ Ro5	✓ Clean	`OCc1nccc(N2CCN(c3nc4ccccc4o3)CC2)n1`
CHEMBL348663 ChEMBL	Q00796	6.58 ~263.0 nM	302.3 Da LogP -0.42 TPSA 98.5	✓ Ro5	✓ Clean	`OCc1nccc(N2CCN(c3ccnc(CO)n3)CC2)n1`
CHEMBL1161866 ChEMBL	P07327	6.40 ~398.1 nM	665.4 Da LogP -2.69 TPSA 317.6	3 viol.	✓ Clean	`NC(=O)C1=CN(C2OC(COP(=O)(O)OP(=O)(O)OC[C@H]3O[C…`
CHEMBL148935 ChEMBL	Q00796	6.31 ~489.8 nM	342.2 Da LogP 0.79 TPSA 91.2	✓ Ro5	✓ Clean	`OCc1nccc(N2CCN(c3nc(Cl)nc(Cl)n3)CC2)n1`
CHEMBL330334 ChEMBL	Q00796	6.31 ~489.8 nM	329.4 Da LogP 0.11 TPSA 78.9	✓ Ro5	✓ Clean	`CO[C@@H](C)c1nccc(N2CCN(S(=O)(=O)N(C)C)CC2)n1`
CHEMBL45704 ChEMBL	P07327	6.06 ~871.0 nM	153.2 Da LogP 1.55 TPSA 20.3	✓ Ro5	✓ Clean	`O=CN(C1CCCC1)C1CC1`
CHEMBL148822 ChEMBL	Q00796	6.05 ~891.3 nM	322.4 Da LogP 1.24 TPSA 78.3	✓ Ro5	✓ Clean	`OCc1nccc(N2CCN(c3ncnc4ccccc34)CC2)n1`

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
ZINC12501520 ZINC	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3874716 ZINC	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769 ZINC	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548 ZINC	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5178829 ZINC	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830 ZINC	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1599174 ZINC	0.941	209.3 Da LogP 3.11 TPSA 20.3	✓ Ro5	✓ Clean	`O=CN(C1CCCCC1)C1CCCCC1`
ZINC174731741 ZINC	0.696	295.3 Da LogP 2.25 TPSA 58.3	✓ Ro5	✓ Clean	`Cc1nccc(N2CCN(c3nc4ccccc4o3)CC2)n1`
ZINC115086873 ZINC	0.688	209.2 Da LogP -1.08 TPSA 83.2	✓ Ro5	✓ Clean	`NOCCOCCOCCOCCO`
ZINC137432264 ZINC	0.688	457.6 Da LogP -0.91 TPSA 129.3	1 viol.	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC146143823 ZINC	0.688	237.3 Da LogP -1.00 TPSA 83.2	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCO`
ZINC1542984442 ZINC	0.688	413.5 Da LogP -0.93 TPSA 120.1	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1565503710 ZINC	0.688	254.3 Da LogP -0.03 TPSA 57.2	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCS`
ZINC1580161 ZINC	0.688	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118 ZINC	0.688	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257 ZINC	0.688	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1857792028 ZINC	0.688	430.6 Da LogP 0.04 TPSA 94.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC1857792057 ZINC	0.688	474.6 Da LogP 0.06 TPSA 103.3	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC1888901012 ZINC	0.688	311.4 Da LogP 2.72 TPSA 45.2	✓ Ro5	✓ Clean	`Cc1nccc(N2CCN(c3nsc4ccccc34)CC2)n1`
ZINC230494776 ZINC	0.688	325.4 Da LogP -0.96 TPSA 101.6	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCO`
ZINC34317654 ZINC	0.688	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC38917157 ZINC	0.688	210.3 Da LogP -0.04 TPSA 47.9	✓ Ro5	✓ Clean	`OCCOCCOCCOCCS`
ZINC44076059 ZINC	0.688	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101 ZINC	0.688	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5650743 ZINC	0.688	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC5997860 ZINC	0.688	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC6403917 ZINC	0.688	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC77271182 ZINC	0.688	281.3 Da LogP -0.98 TPSA 92.4	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCO`
ZINC83253921 ZINC	0.688	369.5 Da LogP -0.95 TPSA 110.9	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC90741446 ZINC	0.688	386.5 Da LogP 0.02 TPSA 84.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC90741447 ZINC	0.688	298.4 Da LogP -0.01 TPSA 66.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCS`
ZINC12360002 ZINC	0.681	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703 ZINC	0.681	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599 ZINC	0.681	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165 ZINC	0.681	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053 ZINC	0.681	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433 ZINC	0.681	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898 ZINC	0.681	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019 ZINC	0.681	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020 ZINC	0.681	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021 ZINC	0.681	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022 ZINC	0.681	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC2086889802 ZINC	0.673	339.5 Da LogP 3.54 TPSA 45.2	✓ Ro5	✓ Clean	`CC(C)c1nccc(N2CCN(c3nsc4ccccc34)CC2)n1`
ZINC301351041 ZINC	0.667	335.4 Da LogP 1.81 TPSA 61.3	✓ Ro5	✓ Clean	`CN(C)c1nccc(N2CCN(c3ncnc4ccccc34)CC2)n1`
ZINC171926688 ZINC	0.653	321.4 Da LogP 2.82 TPSA 58.3	✓ Ro5	✓ Clean	`c1ccc2oc(N3CCN(c4ccnc(C5CC5)n4)CC3)nc2c1`
ZINC144169243 ZINC	0.647	281.3 Da LogP -1.37 TPSA 89.4	✓ Ro5	✓ Clean	`OCCOCCOCCNCCOCCOCCO`
ZINC1888910706 ZINC	0.647	337.5 Da LogP 3.29 TPSA 45.2	✓ Ro5	✓ Clean	`c1ccc2c(N3CCN(c4ccnc(C5CC5)n4)CC3)nsc2c1`
ZINC205758716 ZINC	0.647	457.6 Da LogP -1.31 TPSA 126.3	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCNCCOCCOCCOCCOCCO`
ZINC575441396 ZINC	0.647	369.5 Da LogP -1.34 TPSA 107.9	✓ Ro5	✓ Clean	`OCCOCCOCCOCCNCCOCCOCCOCCO`
ZINC54551823 ZINC	0.644	280.3 Da LogP 2.55 TPSA 45.4	✓ Ro5	✓ Clean	`c1ccc(N2CCN(c3nc4ccccc4o3)CC2)nc1`

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 A0A0H3GXB7

Chemistry

ChEMBL CND ChEMBL CHEMBL347716 ChEMBL CHEMBL151615 ChEMBL CHEMBL90344 ChEMBL CHEMBL149981 ChEMBL CHEMBL556517 ChEMBL CHEMBL150296 ChEMBL CHEMBL146805 ChEMBL CHEMBL151605 ChEMBL CHEMBL151268 ChEMBL CHEMBL357712 ChEMBL CHEMBL423753 ChEMBL CHEMBL358327 ChEMBL CHEMBL91846 ChEMBL CHEMBL148647 ChEMBL CHEMBL348663 ChEMBL CHEMBL1161866 ChEMBL CHEMBL148935 ChEMBL CHEMBL330334 ChEMBL CHEMBL45704 ChEMBL CHEMBL148822