KpKP13 Protein target profile

Dihydrofolate reductase type 15

Accession: KP13_31590

Gene: AHE47306.1 dhfrXV 3D evidence: AlphaFold DB model + ColabFold model UniProt Q9KJY6

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Length 157

Pocket druggability (P2Rank · AlphaFold DB model) 0.918

Direct ligand evidence 0 174 total records

Functional annotation 1 EC 7 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

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: 0.1% 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: 96.92 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) 0.918

Structure Q9KJY6

Pocket Pocket 1

Druggability (FPocket) 0.14

Structure Q9KJY6

Pocket Pocket 7

ColabFold model

P2Rank 0.886 · Pocket 1

FPocket 0.382 · Pocket 5

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 4 / 4744 genomes with a hit

Prevalence 0.1%

Sequence

Primary amino-acid sequence viewer.

MKLSLMAAISKNGVIGNGPDIPWSAKGEQLLFKAITYNQWLLVGRKTFESMGALPNRKYAVVTRSSFTSSDENVLVFPSIDEALNHLKTITDHVIVSGGGEIYKSLIDKADTLHISTIDIEPEGDVYFPEIPGSFRPVFSQDFVSNINYSYQIWQKG

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 7 GO

Subcellular localization

Localization: Unknown

Enzyme Commission (EC)

1.5.1.3

Gene Ontology (GO)

GO:0050661 Binding to nicotinamide-adenine dinucleotide phosphate, a coenzyme involved in many redox and biosynthetic reactions; binding may be to either the oxidized form, NADP+, or the reduced form, NADPH.
GO:0004146 Catalysis of the reaction: 5,6,7,8-tetrahydrofolate + NADP+ = 7,8-dihydrofolate + NADPH + H+.
GO:0046654 The chemical reactions and pathways resulting in the formation of tetrahydrofolate, 5,6,7,8-tetrahydrofolic acid, a folate derivative bearing additional hydrogens on the pterin group.
GO:0006545 The chemical reactions and pathways resulting in the formation of glycine, aminoethanoic acid.
GO:0046452 The chemical reactions and pathways involving dihydrofolate, the dihydroxylated derivative of folate.
GO:0046655 The chemical reactions and pathways involving folic acid, pteroylglutamic acid. Folic acid is widely distributed as a member of the vitamin B complex and is essential for the synthesis of purine and pyrimidines.
GO:0006730 The chemical reactions and pathways involving the transfer of one-carbon units in various oxidation states.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

17 records

Show feature table

Start	End	DB	Term	Name
14	36	ProSitePatterns	PS00075	Dihydrofolate reductase (DHFR) domain signature.
14	36	InterPro	IPR017925	Dihydrofolate reductase conserved site
3	140	PANTHER	PTHR48069	DIHYDROFOLATE REDUCTASE
3	140	InterPro	IPR012259	Dihydrofolate reductase
1	157	Gene3D	G3DSA:3.40.430.10	Dihydrofolate Reductase, subunit A
1	157	InterPro	IPR024072	Dihydrofolate reductase-like domain superfamily
93	107	PRINTS	PR00070	Dihydrofolate reductase signature
14	24	PRINTS	PR00070	Dihydrofolate reductase signature
41	52	PRINTS	PR00070	Dihydrofolate reductase signature
28	36	PRINTS	PR00070	Dihydrofolate reductase signature
3	155	CDD	cd00209	DHFR
3	155	InterPro	IPR001796	Dihydrofolate reductase domain
3	155	Pfam	PF00186	Dihydrofolate reductase
1	156	SUPERFAMILY	SSF53597	Dihydrofolate reductase-like
1	156	InterPro	IPR024072	Dihydrofolate reductase-like domain superfamily
2	156	ProSiteProfiles	PS51330	Dihydrofolate reductase (DHFR) domain profile.
2	156	InterPro	IPR001796	Dihydrofolate reductase 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

0.918

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Surrounding area

Pocket 2 P2Rank #2

0.077

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Surrounding area

Pocket 3 P2Rank #3

0.008

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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

0.886

Likely same site as FPocket 5 2.9 Å 27 shared residues 100% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.075

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Surrounding area

Pocket 3 P2Rank #3

0.013

Show in viewer

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_Q9KJY6	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_31590	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.

174 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 124 records from similar proteins

Structural ligands 24 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

2MX PDB via homolog 1031.2 Da · LogP 2.34 · TPSA 404.7 Open detail RCSB PDB

5N1 PDB via homolog Detail RCSB PDB

6DR PDB via homolog Detail RCSB PDB

6ME PDB via homolog Detail RCSB PDB

7ME 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
2MX RCSB PDB	3OCH	P0ABQ4	1031.2 Da LogP 2.34 TPSA 404.7	3 viol.	✓ Clean	`CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@…`
5N1 RCSB PDB	5ECX	A4GRC7	387.4 Da LogP 3.15 TPSA 109.2	✓ Ro5	✓ Clean	`CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc3c2OCO3)c4ccncc4`
6DR RCSB PDB	5ECC	A4GRC7	359.4 Da LogP 2.87 TPSA 99.9	✓ Ro5	✓ Clean	`CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccncc3`
6ME RCSB PDB	3R33	P0ABQ4	178.2 Da LogP 0.77 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H]1CCc2c(c(nc(n2)N)N)C1`
7ME RCSB PDB	3QYL	P0ABQ4	178.2 Da LogP 0.77 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H]1CCc2c(nc(nc2N)N)C1`
817 RCSB PDB	2ANO	P0ABQ4	276.3 Da LogP 2.36 TPSA 85.8	✓ Ro5	✓ Clean	`[H]/N=C(\N)/N/C(=N/[H])/SCc1cccc(c1)C(F)(F)F`
8CV RCSB PDB	5UIH	P0ABQ4	205.3 Da LogP 0.24 TPSA 97.8	✓ Ro5	✓ Clean	`[H]/N=C(/N)\N/C(=N/[H])/NCCc1ccccc1`
8DM RCSB PDB	5UIO	P0ABQ4	266.3 Da LogP 0.32 TPSA 129.7	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N`
ATR RCSB PDB	1RA8	P0ABQ4	507.2 Da LogP -1.63 TPSA 279.1	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
BFR RCSB PDB	5UII	P0ABQ4	157.2 Da LogP -0.42 TPSA 100.3	✓ Ro5	✓ Clean	`[H]/N=C(\NCCCC)/N=C(N)N`
C1A RCSB PDB	2ANQ	P0ABQ4	366.5 Da LogP 1.61 TPSA 171.5	1 viol.	✓ Clean	`[H]/N=C(/N/C(=N\[H])/SCc1c(cc(c(c1)C)CS/C(=N/[H…`
DDF RCSB PDB	1DYJ	P0ABQ4	443.5 Da LogP 0.62 TPSA 187.5	1 viol.	✓ Clean	`c1cc(ccc1CC[C@@H]2CC3=C(NC2)NC(=NC3=O)N)C(=O)N[…`
DZF RCSB PDB	1DYH	P0ABQ4	440.4 Da LogP 0.56 TPSA 200.4	1 viol.	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cc3c(…`
FFO RCSB PDB	1JOL	P0ABQ4	473.4 Da LogP -0.73 TPSA 219.8	1 viol.	✓ Clean	`c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2C…`
FOL RCSB PDB	3TQB	Q83AB2	441.4 Da LogP -0.04 TPSA 213.3	1 viol.	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c…`
GLV RCSB PDB	5ECX	A4GRC7	74.0 Da LogP -0.73 TPSA 54.4	✓ Ro5	✓ Clean	`C(=O)C(=O)O`
JZM RCSB PDB	3KFY	P0ABQ4	302.8 Da LogP 3.60 TPSA 77.8	✓ Ro5	✓ Clean	`c1cc2c(c(c1)Sc3ccc(cc3)Cl)c(nc(n2)N)N`
LG3 RCSB PDB	5UIO	P0ABQ4	110.1 Da LogP -0.36 TPSA 77.8	✓ Ro5	✓ Clean	`c1cnc(nc1N)N`
MTX RCSB PDB	4QI9	A0A3N4BLI0	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@…`
PQD RCSB PDB	6CQA	P0ABQ4	304.4 Da LogP 2.38 TPSA 108.8	✓ Ro5	✓ Clean	`c1cc(cc(c1)N)Cn2ccc3c2ccc4c3c(nc(n4)N)N`
Q24 RCSB PDB	3QYO	P0ABQ4	160.2 Da LogP 0.79 TPSA 77.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(nc(n2)N)N`
TE RCSB PDB	1TDR	P0ABQ4	129.6 Da LogP -0.92 TPSA 0.0	✓ Ro5	✓ Clean	`[TeH2]`
THG RCSB PDB	6MR9	P0ABQ4	445.4 Da LogP -0.28 TPSA 211.6	1 viol.	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2C…`
ZM4 RCSB PDB	7MQP	P0ABQ4	399.5 Da LogP 3.43 TPSA 120.9	✓ Ro5	✓ Clean	`CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(ccc2C)c3ccc(cc3)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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL286400 ChEMBL	P0ABQ4	10.92 ~0.0 nM	439.3 Da LogP 3.03 TPSA 133.6	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCC(=O)O)c1Br`
CHEMBL14001 ChEMBL	P0ABQ4	10.62 ~0.0 nM	390.4 Da LogP 2.27 TPSA 142.8	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCC(=O)O)c1OC`
CHEMBL31713 ChEMBL	P0ABQ4	10.54 ~0.0 nM	453.3 Da LogP 3.42 TPSA 133.6	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCCC(=O)O)c1Br`
CHEMBL31887 ChEMBL	P0ABQ4	10.49 ~0.0 nM	411.3 Da LogP 2.25 TPSA 133.6	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(=O)O)c1Br`
CHEMBL418347 ChEMBL	P0ABQ4	10.46 ~0.0 nM	362.4 Da LogP 1.49 TPSA 142.8	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(=O)O)c1OC`
CHEMBL31924 ChEMBL	P0ABQ4	10.40 ~0.0 nM	425.3 Da LogP 2.64 TPSA 133.6	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OCCCCC(=O)O)c1Br`
CHEMBL274430 ChEMBL	P0ABQ4	10.30 ~0.1 nM	404.5 Da LogP 2.66 TPSA 142.8	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCCC(=O)O)c1OC`
CHEMBL13673 ChEMBL	P0ABQ4	10.18 ~0.1 nM	376.4 Da LogP 1.88 TPSA 142.8	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OCCCCC(=O)O)c1OC`
CHEMBL418492 ChEMBL	P0ABQ4	9.52 ~0.3 nM	325.4 Da LogP 2.85 TPSA 99.1	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(C)C=C2C`
CHEMBL60827 ChEMBL	P0ABQ4	9.52 ~0.3 nM	346.4 Da LogP 3.39 TPSA 102.7	✓ Ro5	✓ Clean	`CC1=CC(C)(C)Nc2c1cc(Cc1cnc(N)nc1N)c1cccnc21`
CHEMBL13820 ChEMBL	P0ABQ4	9.43 ~0.4 nM	348.4 Da LogP 1.10 TPSA 142.8	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OCCC(=O)O)c1OC`
CHEMBL278345 ChEMBL	P0ABQ4	9.40 ~0.4 nM	302.4 Da LogP 2.20 TPSA 96.3	✓ Ro5	✓ Clean	`CCCc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC`
CHEMBL300545 ChEMBL	P0ABQ4	9.37 ~0.4 nM	341.5 Da LogP 3.56 TPSA 89.8	✓ Ro5	✓ Clean	`CSc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(C)C=C2C`
CHEMBL14002 ChEMBL	P0ABQ4	9.33 ~0.5 nM	390.4 Da LogP 1.97 TPSA 131.8	✓ Ro5	✓ Clean	`CCOC(=O)CCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC`
CHEMBL30938 ChEMBL	P0ABQ4	9.31 ~0.5 nM	355.4 Da LogP 2.57 TPSA 99.5	✓ Ro5	✓ Clean	`COc1cc(OC)cc(N2C3CCC2CC(c2cnc(N)nc2N)C3)c1`
CHEMBL23609 ChEMBL	P0ABQ4	9.30 ~0.5 nM	304.4 Da LogP 1.65 TPSA 105.5	✓ Ro5	✓ Clean	`CCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC`
CHEMBL418763 ChEMBL	P0ABQ4	9.23 ~0.6 nM	397.2 Da LogP 1.86 TPSA 133.6	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OCCC(=O)O)c1Br`
CHEMBL31891 ChEMBL	P0ABQ4	9.22 ~0.6 nM	339.2 Da LogP 2.01 TPSA 96.3	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br`
CHEMBL3244853 ChEMBL	P00380	9.15 ~0.7 nM	472.9 Da LogP 2.11 TPSA 193.5	1 viol.	✓ Clean	`Nc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)…`
CHEMBL13877 ChEMBL	P0ABQ4	9.12 ~0.8 nM	390.4 Da LogP 1.97 TPSA 131.8	✓ Ro5	✓ Clean	`COC(=O)CCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC`
CHEMBL59416 ChEMBL	P0ABQ4	9.10 ~0.8 nM	286.3 Da LogP 1.67 TPSA 107.3	✓ Ro5	✓ Clean	`C=CCc1cc(Cc2cnc(N)nc2N)cc(OC)c1O`
CHEMBL13796 ChEMBL	P0ABQ4	9.07 ~0.9 nM	404.5 Da LogP 2.36 TPSA 131.8	✓ Ro5	✓ Clean	`COC(=O)CCCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC`
CO4 ChEMBL	P0ABQ4	9.07 ~0.9 nM	384.4 Da LogP 2.16 TPSA 121.6	✓ Ro5	Alert	`Cc1c(cnc2c1c(nc(n2)N)N)C[N@@](C)c3cc(c(c(c3)OC)…`
CHEMBL23338 ChEMBL	P0ABQ4	9.05 ~0.9 nM	300.4 Da LogP 2.28 TPSA 96.3	✓ Ro5	✓ Clean	`C/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC`
CHEMBL3828485 ChEMBL	P0ABQ4	9.04 ~0.9 nM	416.5 Da LogP 3.73 TPSA 124.4	✓ Ro5	✓ Clean	`CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccc(C(…`
U06 ChEMBL	P0ABQ4	9.01 ~1.0 nM	402.5 Da LogP 3.17 TPSA 124.4	✓ Ro5	✓ Clean	`CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccc(cc3)C(=…`
CHEMBL3244854 ChEMBL	P00380	9.00 ~1.0 nM	466.5 Da LogP 1.00 TPSA 201.8	✓ Ro5	✓ Clean	`Nc1nc(N)c2cc(CN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O…`
CHEMBL60069 ChEMBL	P0ABQ4	9.00 ~1.0 nM	318.4 Da LogP 2.04 TPSA 105.5	✓ Ro5	✓ Clean	`CCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC`
CHEMBL33697 ChEMBL	P0ABQ4	8.99 ~1.0 nM	500.4 Da LogP 4.40 TPSA 114.1	1 viol.	✓ Clean	`CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCc2ccc(S(=O)(=O)F)…`
CP6 ChEMBL	P0ABQ4	8.92 ~1.2 nM	248.7 Da LogP 2.52 TPSA 77.8	✓ Ro5	✓ Clean	`CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl`
CHEMBL117105 ChEMBL	P0ABQ4	8.87 ~1.3 nM	265.7 Da LogP 1.07 TPSA 102.8	✓ Ro5	✓ Clean	`Cc1cc(CC2CN=C(N)N=C2N)cc(Cl)c1N`
CHEMBL119302 ChEMBL	P0ABQ4	8.87 ~1.3 nM	286.2 Da LogP 1.42 TPSA 102.8	✓ Ro5	✓ Clean	`NC1=NCC(Cc2cc(Cl)c(N)c(Cl)c2)C(N)=N1`
CHEMBL331292 ChEMBL	P0ABQ4	8.87 ~1.3 nM	292.3 Da LogP 0.56 TPSA 104.5	✓ Ro5	✓ Clean	`COc1cc(CC2CN=C(N)N=C2N)cc(OC)c1OC`
CHEMBL118649 ChEMBL	P0ABQ4	8.85 ~1.4 nM	375.1 Da LogP 1.64 TPSA 102.8	✓ Ro5	✓ Clean	`NC1=NCC(Cc2cc(Br)c(N)c(Br)c2)C(N)=N1`
CHEMBL3244851 ChEMBL	P00380	8.85 ~1.4 nM	438.4 Da LogP 1.45 TPSA 193.5	1 viol.	✓ Clean	`Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL117584 ChEMBL	P0ABQ4	8.82 ~1.5 nM	470.1 Da LogP 1.45 TPSA 97.0	✓ Ro5	✓ Clean	`NC1=NCC(Cc2cc(I)c(O)c(I)c2)C(N)=N1`
CHEMBL323889 ChEMBL	P0ABQ4	8.82 ~1.5 nM	484.1 Da LogP 1.75 TPSA 86.0	✓ Ro5	✓ Clean	`COc1c(I)cc(CC2CN=C(N)N=C2N)cc1I`
CHEMBL30999 ChEMBL	P0ABQ4	8.80 ~1.6 nM	383.2 Da LogP 1.47 TPSA 133.6	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OCC(=O)O)c1Br`
CHEMBL58550 ChEMBL	P0ABQ4	8.80 ~1.6 nM	312.4 Da LogP 2.92 TPSA 87.0	✓ Ro5	✓ Clean	`C=CCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1OC`
CHEMBL23746 ChEMBL	P0ABQ4	8.77 ~1.7 nM	300.4 Da LogP 2.84 TPSA 98.0	✓ Ro5	✓ Clean	`CCCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1O`
CHEMBL3244852 ChEMBL	P00380	8.77 ~1.7 nM	529.0 Da LogP 3.06 TPSA 171.5	1 viol.	✓ Clean	`CCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c…`
CHEMBL282022 ChEMBL	P0ABQ4	8.74 ~1.8 nM	300.4 Da LogP 1.98 TPSA 96.3	✓ Ro5	✓ Clean	`C=CCc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC`
CHEMBL3828581 ChEMBL	P0ABQ4	8.74 ~1.8 nM	416.5 Da LogP 3.73 TPSA 124.4	✓ Ro5	✓ Clean	`CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(-c2ccc(C…`
CHEMBL13908 ChEMBL	P0ABQ4	8.72 ~1.9 nM	418.5 Da LogP 2.75 TPSA 131.8	✓ Ro5	✓ Clean	`COC(=O)CCCCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC`
CHEMBL57377 ChEMBL	P00382	8.72 ~1.9 nM	309.4 Da LogP 2.41 TPSA 99.9	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc2c(C)cc(C)nc12`
CHEMBL3827326 ChEMBL	P0ABQ4	8.71 ~1.9 nM	476.5 Da LogP 3.82 TPSA 161.6	✓ Ro5	✓ Clean	`CC(=O)O.CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(-c2ccc(…`
CHEMBL418293 ChEMBL	P00382	8.70 ~2.0 nM	361.4 Da LogP 3.09 TPSA 99.1	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(CF)C(F)=C2C`
CHEMBL58455 ChEMBL	P00382	8.70 ~2.0 nM	310.3 Da LogP 2.00 TPSA 133.8	✓ Ro5	✓ Clean	`Cc1ccnc2c([N+](=O)[O-])cc(Cc3cnc(N)nc3N)cc12`
CHEMBL3827086 ChEMBL	P0ABQ4	8.67 ~2.1 nM	402.5 Da LogP 3.17 TPSA 124.3	✓ Ro5	✓ Clean	`CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccccc2C(=O)O)ccc1OC`
CHEMBL321942 ChEMBL	P0ABQ4	8.66 ~2.2 nM	376.4 Da LogP 1.88 TPSA 142.8	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCC(=O)O`
CHEMBL3244833 ChEMBL	P00380	8.66 ~2.2 nM	452.5 Da LogP 1.76 TPSA 193.6	1 viol.	✓ Clean	`Cc1c(CNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c…`
CHEMBL104369 ChEMBL	P0ABQ4	8.64 ~2.3 nM	390.4 Da LogP 1.97 TPSA 131.8	✓ Ro5	✓ Clean	`CCOC(=O)CCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC`
CHEMBL20587 ChEMBL	P0ABQ4	8.62 ~2.4 nM	343.5 Da LogP 4.17 TPSA 80.0	✓ Ro5	✓ Clean	`CCCCCCCCCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1`
CHEMBL3244832 ChEMBL	P00380	8.62 ~2.4 nM	508.6 Da LogP 2.72 TPSA 171.5	1 viol.	✓ Clean	`CCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c…`
CHEMBL57458 ChEMBL	P00382	8.62 ~2.4 nM	311.4 Da LogP 2.74 TPSA 81.1	✓ Ro5	✓ Clean	`CCc1cc(Cc2cnc(N)nc2N)cc2c1N(C)CCC2C`
CHEMBL461523 ChEMBL	P00380	8.60 ~2.5 nM	423.4 Da LogP 1.79 TPSA 167.5	✓ Ro5	✓ Clean	`Cc1c(CNc2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)cc…`
CHEMBL14201 ChEMBL	P0ABQ4	8.59 ~2.6 nM	334.3 Da LogP 0.71 TPSA 142.8	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OCC(=O)O)c1OC`
CHEMBL300371 ChEMBL	P00382	8.59 ~2.6 nM	323.4 Da LogP 3.40 TPSA 89.8	✓ Ro5	✓ Clean	`CCc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(C)C=C2C`
CHEMBL119640 ChEMBL	P0ABQ4	8.57 ~2.7 nM	276.3 Da LogP 0.86 TPSA 95.2	✓ Ro5	✓ Clean	`COc1cc(CC2CN=C(N)N=C2N)cc(OC)c1C`
CHEMBL322001 ChEMBL	P0ABQ4	8.57 ~2.7 nM	362.4 Da LogP 1.19 TPSA 131.8	✓ Ro5	✓ Clean	`CCOC(=O)COc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC`
CHEMBL113816 ChEMBL	P0ABQ4	8.55 ~2.8 nM	339.4 Da LogP 2.45 TPSA 99.5	✓ Ro5	✓ Clean	`COc1cc(CN(C)c2ccc3nc(N)nc(N)c3c2)cc(OC)c1`
CHEMBL475332 ChEMBL	P00380	8.55 ~2.8 nM	458.9 Da LogP 1.72 TPSA 193.5	1 viol.	✓ Clean	`Nc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)N[C@@H](CC(=O)O)C…`
CHEMBL116183 ChEMBL	P0ABQ4	8.52 ~3.0 nM	332.4 Da LogP 2.43 TPSA 105.5	✓ Ro5	✓ Clean	`CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1OCC`
CHEMBL105006 ChEMBL	P0ABQ4	8.51 ~3.1 nM	390.4 Da LogP 2.27 TPSA 142.8	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCCC(=O)O`
CHEMBL300385 ChEMBL	P00382	8.51 ~3.1 nM	339.4 Da LogP 2.87 TPSA 90.3	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc2c1N(C)C(C)(C)C=C2C`
CHEMBL56719 ChEMBL	P0ABQ4	8.51 ~3.1 nM	325.4 Da LogP 2.11 TPSA 109.2	✓ Ro5	✓ Clean	`COc1cc(C)nc2c(OC)cc(Cc3cnc(N)nc3N)cc12`
CHEMBL3827760 ChEMBL	P0ABQ4	8.50 ~3.2 nM	476.5 Da LogP 3.82 TPSA 161.6	✓ Ro5	✓ Clean	`CC(=O)O.CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(-c2ccc…`
CHEMBL333696 ChEMBL	P0ABQ4	8.49 ~3.2 nM	271.4 Da LogP 1.94 TPSA 103.8	✓ Ro5	✓ Clean	`CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1N`
CHEMBL294678 ChEMBL	P00382	8.47 ~3.4 nM	329.8 Da LogP 3.49 TPSA 89.8	✓ Ro5	✓ Clean	`CC1=CC(C)(C)Nc2c(Cl)cc(Cc3cnc(N)nc3N)cc21`
CHEMBL119068 ChEMBL	P0ABQ4	8.42 ~3.8 nM	368.4 Da LogP 2.13 TPSA 104.5	✓ Ro5	✓ Clean	`COc1cc(CC2CN=C(N)N=C2N)cc(OC)c1OCc1ccccc1`
CHEMBL20224 ChEMBL	P0ABQ4	8.42 ~3.8 nM	386.4 Da LogP 1.40 TPSA 80.0	✓ Ro5	✓ Clean	`CC1(C)N=C(N)N=C(N)N1c1cccc(C[Se]c2ccccc2)c1`
CHEMBL3244848 ChEMBL	P00380	8.42 ~3.8 nM	515.0 Da LogP 2.67 TPSA 171.5	1 viol.	✓ Clean	`CCOC(=O)C[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3…`
CHEMBL3244858 ChEMBL	P00380	8.41 ~3.9 nM	508.6 Da LogP 2.72 TPSA 171.5	1 viol.	✓ Clean	`CCOC(=O)CC[C@H](NC(=O)c1ccc(CNc2ccc3nc(N)nc(N)c…`
CHEMBL171639 ChEMBL	P0ABQ4	8.40 ~4.0 nM	488.3 Da LogP 3.37 TPSA 134.6	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc(NC(=O)CBr)c…`
CHEMBL56282 ChEMBL	P0ABQ4	8.40 ~4.0 nM	388.5 Da LogP 3.99 TPSA 105.5	✓ Ro5	✓ Clean	`CCCCCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC`
CHEMBL105283 ChEMBL	P0ABQ4	8.39 ~4.1 nM	390.4 Da LogP 1.97 TPSA 131.8	✓ Ro5	✓ Clean	`COC(=O)CCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC`
CHEMBL118262 ChEMBL	P0ABQ4	8.38 ~4.2 nM	262.3 Da LogP 0.55 TPSA 95.2	✓ Ro5	✓ Clean	`COc1cc(CC2CN=C(N)N=C2N)cc(OC)c1`
CHEMBL172805 ChEMBL	P0ABQ4	8.38 ~4.2 nM	334.4 Da LogP 1.01 TPSA 125.7	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCO`
CHEMBL287241 ChEMBL	P0ABQ4	8.38 ~4.2 nM	260.3 Da LogP 1.25 TPSA 96.3	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1`
CHEMBL369211 ChEMBL	P0ABQ4	8.38 ~4.2 nM	360.5 Da LogP 3.21 TPSA 105.5	✓ Ro5	✓ Clean	`CCCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC`
CHEMBL31249 ChEMBL	P0ABQ4	8.36 ~4.4 nM	200.2 Da LogP 1.28 TPSA 77.8	✓ Ro5	✓ Clean	`Nc1nc(N)c2c3c(ccc2n1)CCC3`
CHEMBL117390 ChEMBL	P0ABQ4	8.35 ~4.5 nM	320.4 Da LogP 0.74 TPSA 104.5	✓ Ro5	✓ Clean	`COCCc1c(OC)cc(CC2CN=C(N)N=C2N)cc1OC`
CHEMBL32039 ChEMBL	P0ABQ4	8.35 ~4.5 nM	334.4 Da LogP 1.27 TPSA 114.7	✓ Ro5	✓ Clean	`COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC`
CHEMBL176489 ChEMBL	P0ABQ4	8.30 ~5.0 nM	352.8 Da LogP 2.26 TPSA 105.5	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCl`
CHEMBL18925 ChEMBL	P0ABQ4	8.30 ~5.0 nM	458.4 Da LogP 0.38 TPSA 219.3	1 viol.	✓ Clean	`Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc…`
CHEMBL284821 ChEMBL	P0ABQ4	8.30 ~5.0 nM	325.4 Da LogP 2.56 TPSA 90.3	✓ Ro5	Alert	`COc1ccc(N2C3CCC2CC(c2cnc(N)nc2N)C3)cc1`
CHEMBL320596 ChEMBL	P0ABQ4	8.28 ~5.2 nM	362.4 Da LogP 1.49 TPSA 142.8	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCC(=O)O`
CHEMBL427305 ChEMBL	P0ABQ4	8.28 ~5.2 nM	316.4 Da LogP 1.81 TPSA 105.5	✓ Ro5	✓ Clean	`C=CCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC`
CHEMBL60486 ChEMBL	P0ABQ4	8.28 ~5.2 nM	309.4 Da LogP 2.41 TPSA 99.9	✓ Ro5	✓ Clean	`COc1cc(C)c2cc(Cc3cnc(N)nc3N)cc(C)c2n1`
CHEMBL114354 ChEMBL	P0ABQ4	8.27 ~5.4 nM	333.4 Da LogP 3.31 TPSA 81.1	✓ Ro5	✓ Clean	`CN(Cc1cccc2c1CCCC2)c1ccc2nc(N)nc(N)c2c1`
CHEMBL3828291 ChEMBL	P0ABQ4	8.26 ~5.5 nM	516.5 Da LogP 3.80 TPSA 161.7	1 viol.	✓ Clean	`CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccc(C(=O)O)cc…`
CHEMBL3244849 ChEMBL	P00380	8.24 ~5.8 nM	494.6 Da LogP 2.33 TPSA 171.5	✓ Ro5	✓ Clean	`CCOC(=O)C[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3…`
CHEMBL3828724 ChEMBL	P0ABQ4	8.24 ~5.8 nM	516.5 Da LogP 3.80 TPSA 161.6	1 viol.	✓ Clean	`CCc1nc(N)nc(N)c1C#CCc1cc(-c2cccc(C(=O)O)c2)ccc1…`
CHEMBL25888 ChEMBL	P0ABQ4	8.22 ~6.0 nM	286.4 Da LogP 2.45 TPSA 98.0	✓ Ro5	✓ Clean	`CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1O`
CHEMBL3244847 ChEMBL	P00380	8.21 ~6.2 nM	424.4 Da LogP 1.06 TPSA 193.5	1 viol.	✓ Clean	`Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)…`
CHEMBL423434 ChEMBL	P0ABQ4	8.20 ~6.3 nM	367.4 Da LogP 2.62 TPSA 131.5	✓ Ro5	Alert	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc(N)cc1`
PRD ChEMBL	P0ABQ4	8.20 ~6.3 nM	340.4 Da LogP 1.84 TPSA 112.4	✓ Ro5	✓ Clean	`C[N@](Cc1cc(ccc1OC)OC)c2cc3c(nc(nc3nc2)N)N`
CHEMBL332543 ChEMBL	P0ABQ4	8.18 ~6.6 nM	341.2 Da LogP 1.31 TPSA 95.2	✓ Ro5	✓ Clean	`COc1cc(CC2CN=C(N)N=C2N)cc(OC)c1Br`
CHEMBL59491 ChEMBL	P00382	8.17 ~6.8 nM	313.4 Da LogP 2.18 TPSA 90.3	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc2c1N(C)CCC2C`
CHEMBL301236 ChEMBL	P0ABQ4	8.16 ~6.9 nM	310.4 Da LogP 2.70 TPSA 87.0	✓ Ro5	✓ Clean	`C=CCc1cc(Cc2cnc(N)nc2N)cc(CC=C)c1OC`

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
ZINC13515793 ZINC	1.000	338.2 Da LogP -2.43 TPSA 171.3	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2…`
ZINC13726673 ZINC	1.000	245.2 Da LogP 1.14 TPSA 121.0	✓ Ro5	✓ Clean	`Nc1ncc(Cc2ccc([N+](=O)[O-])cc2)c(N)n1`
ZINC1529323 ZINC	1.000	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC1609235 ZINC	1.000	343.5 Da LogP 4.17 TPSA 80.0	✓ Ro5	✓ Clean	`CCCCCCCCCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1`
ZINC5974561 ZINC	1.000	306.4 Da LogP 2.81 TPSA 87.0	✓ Ro5	✓ Clean	`Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1`
ZINC598590 ZINC	1.000	353.4 Da LogP 2.82 TPSA 101.2	✓ Ro5	✓ Clean	`CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1`
ZINC6920406 ZINC	1.000	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(…`
ZINC238950253 ZINC	0.913	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC238950256 ZINC	0.913	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC238950259 ZINC	0.913	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC238950261 ZINC	0.913	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC200238277 ZINC	0.887	468.5 Da LogP 0.36 TPSA 199.5	1 viol.	✓ Clean	`COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc…`
ZINC200238310 ZINC	0.887	468.5 Da LogP 0.36 TPSA 199.5	1 viol.	✓ Clean	`COC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3n…`
ZINC1558333 ZINC	0.885	453.5 Da LogP -0.33 TPSA 216.3	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC26477688 ZINC	0.871	468.5 Da LogP 0.36 TPSA 199.5	1 viol.	✓ Clean	`COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N…`
ZINC28965093 ZINC	0.869	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2c(N)nc(N)nc2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC31425167 ZINC	0.857	486.9 Da LogP 0.99 TPSA 190.3	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC142478298 ZINC	0.855	455.4 Da LogP 0.04 TPSA 202.3	✓ Ro5	✓ Clean	`COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(NCc2cnc3[nH]c…`
ZINC8214609 ZINC	0.855	455.4 Da LogP 0.39 TPSA 204.7	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(O)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC8626487 ZINC	0.839	455.4 Da LogP -0.00 TPSA 213.3	1 viol.	✓ Clean	`Nc1nc(=O)c2nc(CCNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(…`
ZINC13518650 ZINC	0.837	418.2 Da LogP -2.31 TPSA 217.8	1 viol.	✓ Clean	`Cc1cn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C…`
ZINC13604299 ZINC	0.825	439.5 Da LogP 0.14 TPSA 199.3	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC17418881 ZINC	0.822	349.5 Da LogP 3.44 TPSA 80.0	✓ Ro5	✓ Clean	`CC1(C)N=C(N)N=C(N)N1c1cccc(CCCCc2ccccc2)c1`
ZINC13284373 ZINC	0.813	453.5 Da LogP 0.53 TPSA 199.3	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC8627939 ZINC	0.813	453.5 Da LogP 0.53 TPSA 199.3	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCCC…`
ZINC1701932 ZINC	0.804	364.5 Da LogP 3.02 TPSA 106.0	✓ Ro5	✓ Clean	`CC1(C)N=C(N)N=C(N)N1c1cccc(CCCCc2cccc(N)c2)c1`
ZINC13519607 ZINC	0.804	498.2 Da LogP -2.19 TPSA 264.4	2 viol.	✓ Clean	`Cc1cn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP…`
ZINC31298140 ZINC	0.804	498.2 Da LogP -2.19 TPSA 264.4	2 viol.	✓ Clean	`Cc1cn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)…`
ZINC81168754 ZINC	0.804	498.2 Da LogP -2.19 TPSA 264.4	2 viol.	✓ Clean	`Cc1cn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)…`
ZINC81168756 ZINC	0.804	498.2 Da LogP -2.19 TPSA 264.4	2 viol.	✓ Clean	`Cc1cn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)…`
ZINC255970296 ZINC	0.794	478.5 Da LogP 0.05 TPSA 226.7	✓ Ro5	Alert	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC22062147 ZINC	0.785	482.5 Da LogP 0.45 TPSA 188.5	1 viol.	✓ Clean	`COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N…`
ZINC199894078 ZINC	0.781	469.4 Da LogP -0.62 TPSA 230.3	1 viol.	✓ Clean	`Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](C[C@@H](C=O)…`
ZINC199894106 ZINC	0.781	469.4 Da LogP -0.62 TPSA 230.3	1 viol.	✓ Clean	`Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@H](C[C@@H](C=O)C…`
ZINC199894133 ZINC	0.781	469.4 Da LogP -0.62 TPSA 230.3	1 viol.	✓ Clean	`Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](C[C@H](C=O)C…`
ZINC199894162 ZINC	0.781	469.4 Da LogP -0.62 TPSA 230.3	1 viol.	✓ Clean	`Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@H](C[C@H](C=O)C(…`
ZINC2020087 ZINC	0.780	334.4 Da LogP 1.27 TPSA 114.7	✓ Ro5	✓ Clean	`COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC`
ZINC28019914 ZINC	0.780	319.4 Da LogP 0.59 TPSA 131.5	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN`
ZINC1678412 ZINC	0.773	484.5 Da LogP -0.37 TPSA 230.8	2 viol.	✓ Clean	`Nc1nc(N)c2nc(CN(CCO)c3ccc(C(=O)N[C@@H](CCC(=O)O…`
ZINC17000503 ZINC	0.773	484.5 Da LogP -0.37 TPSA 230.8	2 viol.	✓ Clean	`Nc1nc(N)c2nc(CN(CCO)c3ccc(C(=O)N[C@H](CCC(=O)O)…`
ZINC13760474 ZINC	0.769	276.3 Da LogP 0.95 TPSA 116.5	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1O`
ZINC1722686 ZINC	0.769	490.4 Da LogP 0.55 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1c(F)cc(C(=O)N[C@@H](…`
ZINC5824 ZINC	0.769	339.2 Da LogP 2.01 TPSA 96.3	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br`
ZINC8628635 ZINC	0.769	490.4 Da LogP 0.55 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1c(F)cc(C(=O)N[C@H](C…`
ZINC4261891 ZINC	0.766	441.4 Da LogP -0.04 TPSA 213.3	1 viol.	✓ Clean	`Nc1nc2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c…`
ZINC1698176 ZINC	0.765	472.4 Da LogP 0.41 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC17287156 ZINC	0.765	488.9 Da LogP 0.92 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC1734471 ZINC	0.765	488.9 Da LogP 0.92 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC3814826 ZINC	0.765	472.4 Da LogP 0.41 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(…`
ZINC8628726 ZINC	0.765	488.9 Da LogP 0.92 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(…`

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 Q9KJY6

Chemistry

ChEMBL CHEMBL286400 ChEMBL CHEMBL14001 ChEMBL CHEMBL31713 ChEMBL CHEMBL31887 ChEMBL CHEMBL418347 ChEMBL CHEMBL31924 ChEMBL CHEMBL274430 ChEMBL CHEMBL13673 ChEMBL CHEMBL418492 ChEMBL CHEMBL60827 ChEMBL CHEMBL13820 ChEMBL CHEMBL278345 ChEMBL CHEMBL300545 ChEMBL CHEMBL14002 ChEMBL CHEMBL30938 ChEMBL CHEMBL23609 ChEMBL CHEMBL418763 ChEMBL CHEMBL31891 ChEMBL CHEMBL3244853 ChEMBL CHEMBL13877 ChEMBL CHEMBL59416 ChEMBL CHEMBL13796 ChEMBL CO4 ChEMBL CHEMBL23338 ChEMBL CHEMBL3828485 ChEMBL U06 ChEMBL CHEMBL3244854 ChEMBL CHEMBL60069 ChEMBL CHEMBL33697 ChEMBL CP6 ChEMBL CHEMBL117105 ChEMBL CHEMBL119302 ChEMBL CHEMBL331292 ChEMBL CHEMBL118649 ChEMBL CHEMBL3244851 ChEMBL CHEMBL117584 ChEMBL CHEMBL323889 ChEMBL CHEMBL30999 ChEMBL CHEMBL58550 ChEMBL CHEMBL23746 ChEMBL CHEMBL3244852 ChEMBL CHEMBL282022 ChEMBL CHEMBL3828581 ChEMBL CHEMBL13908 ChEMBL CHEMBL57377 ChEMBL CHEMBL3827326 ChEMBL CHEMBL418293 ChEMBL CHEMBL58455 ChEMBL CHEMBL3827086 ChEMBL CHEMBL321942 ChEMBL CHEMBL3244833 ChEMBL CHEMBL104369 ChEMBL CHEMBL20587 ChEMBL CHEMBL3244832 ChEMBL CHEMBL57458 ChEMBL CHEMBL461523 ChEMBL CHEMBL14201 ChEMBL CHEMBL300371 ChEMBL CHEMBL119640 ChEMBL CHEMBL322001 ChEMBL CHEMBL113816 ChEMBL CHEMBL475332 ChEMBL CHEMBL116183 ChEMBL CHEMBL105006 ChEMBL CHEMBL300385 ChEMBL CHEMBL56719 ChEMBL CHEMBL3827760 ChEMBL CHEMBL333696 ChEMBL CHEMBL294678 ChEMBL CHEMBL119068 ChEMBL CHEMBL20224 ChEMBL CHEMBL3244848 ChEMBL CHEMBL3244858 ChEMBL CHEMBL171639 ChEMBL CHEMBL56282 ChEMBL CHEMBL105283 ChEMBL CHEMBL118262 ChEMBL CHEMBL172805 ChEMBL CHEMBL287241 ChEMBL CHEMBL369211 ChEMBL CHEMBL31249 ChEMBL CHEMBL117390 ChEMBL CHEMBL32039 ChEMBL CHEMBL176489 ChEMBL CHEMBL18925 ChEMBL CHEMBL284821 ChEMBL CHEMBL320596 ChEMBL CHEMBL427305 ChEMBL CHEMBL60486 ChEMBL CHEMBL114354 ChEMBL CHEMBL3828291 ChEMBL CHEMBL3244849 ChEMBL CHEMBL3828724 ChEMBL CHEMBL25888 ChEMBL CHEMBL3244847 ChEMBL CHEMBL423434 ChEMBL PRD ChEMBL CHEMBL332543 ChEMBL CHEMBL59491 ChEMBL CHEMBL301236

Dihydrofolate reductase type 15

Target candidate with partial support; inspect missing evidence before prioritizing.

Main supporting evidence

Risks to review

Evidence gaps

Prioritization evidence

Off-target risk

Essentiality

Structure confidence

Binding-site evidence

Sequence

Functional annotations

Subcellular localization

Enzyme Commission (EC)

Gene Ontology (GO)

Sequence domains and features

3D structure

Binding pockets · P2Rank

Binding pockets · P2Rank

Binding pockets · FPocket

Structural evidence

Ligand evidence

Cross-references

Sequence

Chemistry