KpATCC43816 Protein target profile

flavodoxin-like fold family protein

Accession: VK055_4032

Gene: AIK82579.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GXR4

Export view

Length 193

Pocket druggability (P2Rank · AlphaFold DB model) 0.588

Direct ligand evidence 0 188 total records

Functional annotation 1 EC 2 GO

Target summary

Promising target candidate with multiple supporting evidence streams.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

No similar human protein detected The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk. 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 0.59. Structure available AlphaFold DB model + ColabFold model Review the complete evidence below

Risks to review

Evidence coverage

Core evidence streams are available for this target.

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: 3.9% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 32.099 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 97.1 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) 0.588

Structure A0A0H3GXR4

Pocket Pocket 1

Druggability (FPocket) 0.586

Structure A0A0H3GXR4

Pocket Pocket 5

ColabFold model

P2Rank 0.636 · Pocket 1

FPocket 0.381 · Pocket 4

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 184 / 4744 genomes with a hit

Prevalence 3.9%

Metabolic context

Reactions catalyzed, pathway membership, and centrality in the genome-scale metabolic network.

This protein is not associated with the imported metabolic network for this genome.

Browse the genome's metabolic network

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MSNILIINGAKKFAHSNGQLNDTLTEVAESYLRDAGHDVKSVRAESEYDVKEEVQNFLWADVVIWQMPGWWMGAPWTVKKYMDDVFTEGHGSLYASDGRTRSDASKKYGSGGLVQGKKYMLSLTWNAPMEAFTDQDQFFHGVGVDGVYLPFHKANQFLGMEALPTFIANDVIKMPDVPRYIAEYRKHLAEIFG

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 2 GO

Subcellular localization

Localization: Unknown

Enzyme Commission (EC)

1.6.5.10

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0008753 Catalysis of the reaction: NADPH + H+ + a quinone = NADP+ + a quinol.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

8 records

Show feature table

Start	End	DB	Term	Name
2	192	PANTHER	PTHR46305	-
1	193	FunFam	G3DSA:3.40.50.360:FF:000007	Drug activity modulator B
1	192	SUPERFAMILY	SSF52218	Flavoproteins
1	192	InterPro	IPR029039	Flavoprotein-like superfamily
1	193	Gene3D	G3DSA:3.40.50.360	-
1	193	InterPro	IPR029039	Flavoprotein-like superfamily
3	188	Pfam	PF02525	Flavodoxin-like fold
3	188	InterPro	IPR003680	Flavodoxin-like fold

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.

Download VMD script Full viewer

Loading 3D structure...

Drag to rotate — click the view, then scroll to zoom.

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

0.588

Likely same site as FPocket 5 6.7 Å 10 shared residues 71% of smaller site

Show in viewer

Surrounding area

Pocket 2 P2Rank #2

0.103

Likely same site as FPocket 2 1.9 Å 8 shared residues 89% of smaller site

Show in viewer

Surrounding area

Pocket 3 P2Rank #3

0.008

Likely same site as FPocket 9 1.4 Å 9 shared residues 100% of smaller site

Show in viewer

Surrounding area

Binding pockets · FPocket

Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Pocket 1 FPocket #5

0.586

Likely same site as P2Rank 1 6.7 Å 10 shared residues 71% of smaller site

Show in viewer

Surrounding area

Pocket 2 FPocket #9

0.432

Likely same site as P2Rank 3 1.4 Å 9 shared residues 100% of smaller site

Show in viewer

Surrounding area

Pocket 3 FPocket #2

0.332

Likely same site as P2Rank 2 1.9 Å 8 shared residues 89% 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

0.636

Likely same site as FPocket 7 5.4 Å 7 shared residues 100% of smaller site

Show in viewer

Surrounding area

Pocket 2 P2Rank #2

0.151

Show in viewer

Surrounding area

Pocket 3 P2Rank #3

0.013

Likely same site as FPocket 4 1.6 Å 9 shared residues 100% of smaller site

Show in viewer

Surrounding area

Binding pockets · FPocket

Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Pocket 1 FPocket #4

0.381

Likely same site as P2Rank 3 1.6 Å 9 shared residues 100% of smaller site

Show in viewer

Surrounding area

Pocket 2 FPocket #7

0.316

Likely same site as P2Rank 1 5.4 Å 7 shared residues 100% of smaller site

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_A0A0H3GXR4	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_4032	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.

188 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 138 records from similar proteins

Structural ligands 38 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

0TX PDB via homolog 319.9 Da · LogP 4.81 · TPSA 28.2 Open detail RCSB PDB

1PQ PDB via homolog Detail RCSB PDB

372 PDB via homolog Detail RCSB PDB

3ZU PDB via homolog Detail RCSB PDB

3ZV 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
0TX RCSB PDB	4FGK	P16083	319.9 Da LogP 4.81 TPSA 28.2	✓ Ro5	✓ Clean	`CCN(CC)CCC[C@H](C)Nc1ccnc2c1ccc(c2)Cl`
1PQ RCSB PDB	4FGJ	P16083	259.4 Da LogP 2.78 TPSA 60.2	✓ Ro5	✓ Clean	`C[C@@H](CCCN)Nc1cc(cc2c1nccc2)OC`
372 RCSB PDB	4GR9	P16083	243.3 Da LogP 1.62 TPSA 73.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)C(C(=O)N2C)CC#N`
3ZU RCSB PDB	4XDG	P16083	268.3 Da LogP 2.10 TPSA 78.4	✓ Ro5	✓ Clean	`COc1ccc2c(c1)C(=O)C(=[N+]2[O-])c3ccc(cc3)N`
3ZV RCSB PDB	4XDH	P16083	267.3 Da LogP 3.02 TPSA 47.9	✓ Ro5	✓ Clean	`COc1ccc(cc1)C2=Nc3ccc(cc3C2=O)OC`
465 RCSB PDB	3UXE	P16083	303.7 Da LogP 1.49 TPSA 114.7	✓ Ro5	✓ Clean	`CN1c2c3c(cc(nc3c(c(c2N)Cl)N=C)C(=O)N)C1=O`
4X4 RCSB PDB	3OX3	P16083	374.4 Da LogP 3.54 TPSA 84.6	✓ Ro5	✓ Clean	`COc1ccc2c([nH]1)c(c3n2cc4c3nccc4)CCNC(=O)c5ccco5`
6A1 RCSB PDB	3TEM	P16083	357.4 Da LogP 2.24 TPSA 79.0	✓ Ro5	✓ Clean	`C[N+](C)(CCNC1CCc2c3c1c(c4cc(ccc4n3cn2)OC)O)O`
6T0 RCSB PDB	5LBT	P16083	240.3 Da LogP 2.82 TPSA 56.7	✓ Ro5	✓ Clean	`CC(C)Cn1cnc2c1c3ccccc3nc2N`
79X RCSB PDB	3OX2	P16083	295.3 Da LogP 3.03 TPSA 60.7	✓ Ro5	✓ Clean	`COc1cc-2c(cc1OC)C(=O)n3c2cc4c3ccc(c4)O`
A2Z RCSB PDB	3NHJ	P16083	217.2 Da LogP 1.58 TPSA 40.5	✓ Ro5	✓ Clean	`CC1=CC(=O)N(c2c1ccc3c2OCO3)C`
A7B RCSB PDB	3NHY	P16083	189.2 Da LogP 1.85 TPSA 42.1	✓ Ro5	✓ Clean	`CC1=CC(=O)Nc2c1cccc2OC`
AA RCSB PDB	3TZB	P16083	195.2 Da LogP 2.39 TPSA 40.2	✓ Ro5	Alert	`c1ccc2c(c1)c(c3ccccc3[nH+]2)N`
AD1 RCSB PDB	2QMY	P16083	179.2 Da LogP -0.75 TPSA 57.6	✓ Ro5	Alert	`CN1C[C@H](C2=CC(=O)C(=O)C=C21)O`
AO RCSB PDB	4ZVL	P16083	266.4 Da LogP 2.94 TPSA 20.6	✓ Ro5	✓ Clean	`CN(C)c1ccc2cc3ccc(cc3[nH+]c2c1)N(C)C`
C09 RCSB PDB	5LBU	P16083	242.3 Da LogP 2.23 TPSA 76.8	✓ Ro5	✓ Clean	`CCOCc1[nH]c2c3ccccc3nc(c2n1)N`
CB1 RCSB PDB	1XI2	P16083	252.2 Da LogP 0.42 TPSA 132.4	✓ Ro5	✓ Clean	`c1c(c(cc(c1N2CC2)[N+](=O)[O-])[N+](=O)[O-])C(=O…`
CLQ RCSB PDB	4FGL	P16083	319.9 Da LogP 4.81 TPSA 28.2	✓ Ro5	✓ Clean	`CCN(CC)CCC[C@@H](C)Nc1ccnc2c1ccc(c2)Cl`
DM2 RCSB PDB	4ZVM	P16083	543.5 Da LogP 0.00 TPSA 206.1	3 viol.	Alert	`C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3…`
ET RCSB PDB	4ZVK	P16083	314.4 Da LogP 4.13 TPSA 55.9	✓ Ro5	Alert	`CC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N`
EWQ RCSB PDB	3NFR	P16083	233.3 Da LogP 1.86 TPSA 40.5	✓ Ro5	✓ Clean	`CC1=CC(=O)N(c2c1cc(cc2OC)OC)C`
HGZ RCSB PDB	3NHP	P16083	249.3 Da LogP 1.86 TPSA 60.6	✓ Ro5	✓ Clean	`CC1=CC(=O)Nc2c1cc(c(c2OC)OC)OC`
K17 RCSB PDB	4U7G	P16083	433.7 Da LogP 4.61 TPSA 28.7	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)c(c(c(c2Br)Br)Br)Br`
K25 RCSB PDB	4U7F	P16083	476.8 Da LogP 4.68 TPSA 31.9	✓ Ro5	✓ Clean	`CN(C)c1[nH]c2c(n1)c(c(c(c2Br)Br)Br)Br`
LDP RCSB PDB	2QMZ	P16083	153.2 Da LogP 0.60 TPSA 66.5	✓ Ro5	Alert	`c1cc(c(cc1CCN)O)O`
M42 RCSB PDB	3NHU	P16083	203.2 Da LogP 1.57 TPSA 51.3	✓ Ro5	✓ Clean	`CC1=CC(=O)Nc2c1ccc3c2OCO3`
M49 RCSB PDB	4GQI	P16083	275.3 Da LogP 1.21 TPSA 87.3	✓ Ro5	✓ Clean	`CC(=O)NCC[C@@H]1c2cc(ccc2NC1=O)NC(=O)C`
ML1 RCSB PDB	2QWX	P16083	232.3 Da LogP 1.86 TPSA 54.1	✓ Ro5	✓ Clean	`CC(=O)NCCc1c[nH]c2c1cc(cc2)OC`
MXX RCSB PDB	3GAM	P16083	233.3 Da LogP 1.86 TPSA 40.5	✓ Ro5	✓ Clean	`CC1=CC(=O)N(c2c1c(ccc2OC)OC)C`
MZX RCSB PDB	3NHS	P16083	219.2 Da LogP 1.85 TPSA 51.3	✓ Ro5	✓ Clean	`CC1=CC(=O)Nc2c1c(ccc2OC)OC`
O73 RCSB PDB	3O73	P16083	412.4 Da LogP 2.41 TPSA 129.5	✓ Ro5	Alert	`Cc1c(c2c(n1C)C(=O)C=C(C2=O)NCCCCN)COc3ccc(cc3)[…`
RZW RCSB PDB	3NHR	P16083	263.3 Da LogP 1.87 TPSA 49.7	✓ Ro5	✓ Clean	`CC1=CC(=O)N(c2c1c(c(cc2OC)OC)OC)C`
VAP RCSB PDB	3NHK	P16083	263.3 Da LogP 1.87 TPSA 49.7	✓ Ro5	✓ Clean	`CC1=CC(=O)N(c2c1cc(c(c2OC)OC)OC)C`
VK3 RCSB PDB	2QR2	P16083	172.2 Da LogP 2.01 TPSA 34.1	✓ Ro5	Alert	`CC1=CC(=O)c2ccccc2C1=O`
VVV RCSB PDB	3NHF	P16083	249.3 Da LogP 1.86 TPSA 60.6	✓ Ro5	✓ Clean	`CC1=CC(=O)Nc2c1c(c(cc2OC)OC)OC`
XM5 RCSB PDB	3G5M	P16083	233.2 Da LogP 1.28 TPSA 49.7	✓ Ro5	✓ Clean	`CN1c2c(ccc3c2OCO3)C(=CC1=O)OC`
YTR RCSB PDB	3NHL	P16083	233.3 Da LogP 1.86 TPSA 40.5	✓ Ro5	✓ Clean	`CC1=CC(=O)N(c2c1ccc(c2OC)OC)C`
ZXZ RCSB PDB	3NHW	P16083	173.2 Da LogP 1.85 TPSA 22.0	✓ Ro5	✓ Clean	`CC1=CC(=O)N(c2c1cccc2)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
CHEMBL300056 ChEMBL	P16083	10.06 ~0.1 nM	372.2 Da LogP 2.47 TPSA 43.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CCNC(C)=O)c(I)n2C`
CHEMBL300728 ChEMBL	P16083	9.89 ~0.1 nM	417.2 Da LogP 2.38 TPSA 86.4	✓ Ro5	✓ Clean	`COc1ccc2c(c(CCNC(C)=O)c(I)n2C)c1[N+](=O)[O-]`
CHEMBL52559 ChEMBL	P16083	9.74 ~0.2 nM	403.2 Da LogP 2.37 TPSA 97.3	✓ Ro5	✓ Clean	`COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1[N+](=O)[O-]`
52X ChEMBL	P16083	9.52 ~0.3 nM	401.2 Da LogP 2.63 TPSA 83.2	✓ Ro5	✓ Clean	`CC(=O)NCCc1c2cc(ccc2[nH]c1I)NC(=O)OC`
CHEMBL53622 ChEMBL	P16083	9.51 ~0.3 nM	291.3 Da LogP 1.77 TPSA 86.4	✓ Ro5	✓ Clean	`COc1ccc2c(c(CCNC(C)=O)cn2C)c1[N+](=O)[O-]`
CHEMBL1770214 ChEMBL	P16083	9.41 ~0.4 nM	286.3 Da LogP 2.70 TPSA 67.4	✓ Ro5	✓ Clean	`COC(=O)Nc1ccc2cccc(CCNC(C)=O)c2c1`
CHEMBL300195 ChEMBL	P16083	8.96 ~1.1 nM	277.3 Da LogP 1.76 TPSA 97.3	✓ Ro5	✓ Clean	`COc1ccc2[nH]cc(CCNC(C)=O)c2c1[N+](=O)[O-]`
MZC ChEMBL	P16083	8.57 ~2.7 nM	275.3 Da LogP 2.02 TPSA 83.2	✓ Ro5	✓ Clean	`CC(=O)NCCc1c[nH]c2c1cc(cc2)NC(=O)OC`
CHEMBL33700 ChEMBL	P16083	8.55 ~2.8 nM	246.3 Da LogP 1.87 TPSA 43.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CCNC(C)=O)cn2C`
CHEMBL457126 ChEMBL	P16083	8.52 ~3.0 nM	304.3 Da LogP 2.03 TPSA 80.4	✓ Ro5	Alert	`CCOC(=O)c1[nH]c2ccc(OC)cc2c1CCNC(C)=O`
6T3 ChEMBL	P16083	8.40 ~4.0 nM	472.6 Da LogP 4.96 TPSA 68.7	✓ Ro5	✓ Clean	`c1cc2cc(c1)-c3ccnc(n3)Nc4ccc(c(c4)COC/C=C/COC2)…`
CHEMBL1945729 ChEMBL	P16083	8.39 ~4.1 nM	305.7 Da LogP 1.20 TPSA 114.3	✓ Ro5	✓ Clean	`CNc1c(Cl)c(N)c2c3c(cc(C(N)=O)nc13)C(=O)N2C`
695 ChEMBL	P16083	8.31 ~4.9 nM	306.4 Da LogP 1.43 TPSA 75.3	✓ Ro5	✓ Clean	`CC(=O)NCCc1cccc2c1cc(cc2)S(=O)(=O)NC`
CHEMBL8602 ChEMBL	P16083	8.22 ~6.0 nM	410.5 Da LogP 2.92 TPSA 88.3	✓ Ro5	✓ Clean	`CCN(CC)CCNc1ccc2ncn3c4cc(OC)c(OC)c(O)c4c(=O)c1c…`
CHEMBL55084 ChEMBL	P16083	8.21 ~6.2 nM	417.2 Da LogP 2.38 TPSA 86.4	✓ Ro5	✓ Clean	`COc1cc2c(CCNC(C)=O)c(I)n(C)c2cc1[N+](=O)[O-]`
ML2 ChEMBL	P16083	8.19 ~6.5 nM	358.2 Da LogP 2.46 TPSA 54.1	✓ Ro5	✓ Clean	`CC(=O)NCCc1c2cc(ccc2[nH]c1I)OC`
CHEMBL465378 ChEMBL	P16083	8.11 ~7.8 nM	255.3 Da LogP 2.78 TPSA 49.3	✓ Ro5	✓ Clean	`C=CCC(=O)NCCc1cccc2ccc(O)cc12`
XRA ChEMBL	P16083	8.11 ~7.8 nM	383.4 Da LogP 1.78 TPSA 107.0	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)c4ccco4`
CHEMBL124254 ChEMBL	P16083	8.05 ~8.9 nM	378.5 Da LogP 3.51 TPSA 58.9	✓ Ro5	✓ Clean	`CCN(CC)CCNc1ccc2nc(C)n3c4ccc(OC)cc4c(=O)c1c23`
CHEMBL134447 ChEMBL	P16083	8.04 ~9.1 nM	285.3 Da LogP 2.70 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)C(CCNC(=O)C(F)(F)F)=CC2`
CHEMBL457992 ChEMBL	P16083	8.04 ~9.1 nM	358.4 Da LogP 2.31 TPSA 88.4	✓ Ro5	✓ Clean	`CNS(=O)(=O)c1ccc2cccc(CCNC(=O)c3ccco3)c2c1`
CHEMBL4514167 ChEMBL	P16083	8.00 ~10.0 nM	292.3 Da LogP 3.39 TPSA 59.4	✓ Ro5	✓ Clean	`COc1ccc2nc(C)cc(N/N=C/c3cccnc3)c2c1`
CHEMBL457541 ChEMBL	P16083	7.96 ~11.0 nM	281.3 Da LogP 3.11 TPSA 62.5	✓ Ro5	✓ Clean	`O=C(NCCc1cccc2ccc(O)cc12)c1ccco1`
CHEMBL493424 ChEMBL	P16083	7.96 ~11.0 nM	302.3 Da LogP 2.85 TPSA 80.6	✓ Ro5	✓ Clean	`C=CCC(=O)NCCc1coc2ccc(NC(=O)OC)cc12`
CHEMBL455339 ChEMBL	P16083	7.92 ~12.0 nM	256.3 Da LogP 1.84 TPSA 58.2	✓ Ro5	✓ Clean	`CNC(=O)c1ccc2cccc(CNC(C)=O)c2c1`
CHEMBL1967497 ChEMBL	P16083	7.89 ~12.9 nM	337.4 Da LogP 3.71 TPSA 76.0	✓ Ro5	Alert	`COc1ccc2nc(C)cc(N/N=C/c3cccc(OC)c3O)c2c1`
CHEMBL1836819 ChEMBL	P16083	7.85 ~14.1 nM	352.4 Da LogP 2.43 TPSA 78.7	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(=O)c1c(NCC[N+](C)(C)[O-])ccc3ncn…`
CHEMBL457539 ChEMBL	P16083	7.85 ~14.1 nM	271.3 Da LogP 2.84 TPSA 38.8	✓ Ro5	✓ Clean	`COc1ccc2cccc(CCN3CCOC3=O)c2c1`
CHEMBL495399 ChEMBL	P16083	7.85 ~14.1 nM	261.3 Da LogP 1.90 TPSA 68.5	✓ Ro5	✓ Clean	`COC(=O)c1ccc2occ(CCNC(C)=O)c2c1`
CHEMBL3770674 ChEMBL	P16083	7.84 ~14.5 nM	367.4 Da LogP 3.90 TPSA 143.4	✓ Ro5	✓ Clean	`CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3cccc([N+](=O)[O-]…`
CHEMBL3770366 ChEMBL	P16083	7.82 ~15.1 nM	367.4 Da LogP 3.90 TPSA 143.4	✓ Ro5	✓ Clean	`CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccc([N+](=O)[O-])…`
CHEMBL4435240 ChEMBL	P16083	7.82 ~15.1 nM	305.4 Da LogP 4.19 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc2nc(C)cc(N/N=C/Cc3ccccc3)c2c1`
CHEMBL125082 ChEMBL	P16083	7.80 ~15.8 nM	364.4 Da LogP 3.21 TPSA 69.9	✓ Ro5	✓ Clean	`CCN(CC)CCNc1ccc2nc(C)n3c4ccc(O)cc4c(=O)c1c23`
CHEMBL446329 ChEMBL	P16083	7.80 ~15.8 nM	276.3 Da LogP 2.29 TPSA 80.6	✓ Ro5	✓ Clean	`COC(=O)Nc1ccc2occ(CCNC(C)=O)c2c1`
CHEMBL8150 ChEMBL	P16083	7.77 ~17.0 nM	394.5 Da LogP 3.21 TPSA 68.1	✓ Ro5	✓ Clean	`CCN(CC)CCNc1ccc2ncn3c4c(OC)ccc(OC)c4c(=O)c1c23`
CHEMBL1237241 ChEMBL	P16083	7.75 ~17.8 nM	326.3 Da LogP 3.50 TPSA 102.8	✓ Ro5	✓ Clean	`COc1ccc2nc(C)cc(N/N=C/c3ccc([N+](=O)[O-])o3)c2c1`
CHEMBL456727 ChEMBL	P16083	7.75 ~17.8 nM	259.4 Da LogP 3.24 TPSA 29.1	✓ Ro5	✓ Clean	`CSc1ccc2cccc(CCNC(C)=O)c2c1`
CHEMBL494566 ChEMBL	P16083	7.74 ~18.2 nM	315.4 Da LogP 3.07 TPSA 68.5	✓ Ro5	✓ Clean	`COC(=O)c1ccc2occ(CCNC(=O)C3CCCC3)c2c1`
CHEMBL458209 ChEMBL	P16083	7.68 ~20.9 nM	291.4 Da LogP 1.92 TPSA 63.2	✓ Ro5	✓ Clean	`CC(=O)NCCc1cccc2ccc(S(C)(=O)=O)cc12`
CHEMBL521826 ChEMBL	P16083	7.64 ~22.9 nM	304.3 Da LogP 2.93 TPSA 80.6	✓ Ro5	✓ Clean	`COC(=O)Nc1ccc2occ(CCNC(=O)C(C)C)c2c1`
CHEMBL456691 ChEMBL	P16083	7.62 ~24.0 nM	298.3 Da LogP 3.04 TPSA 67.4	✓ Ro5	✓ Clean	`COC(=O)Nc1ccc2cccc(CNC(=O)C3CC3)c2c1`
CHEMBL3770215 ChEMBL	P16083	7.57 ~26.9 nM	401.3 Da LogP 4.75 TPSA 100.3	✓ Ro5	✓ Clean	`CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccc(Br)cc3)o2)cc1`
CHEMBL443636 ChEMBL	P16083	7.55 ~28.2 nM	249.3 Da LogP 1.93 TPSA 46.2	✓ Ro5	✓ Clean	`CS(=O)(=O)NCCc1cccc2ccccc12`
CHEMBL34348 ChEMBL	P16083	7.54 ~28.8 nM	305.4 Da LogP 3.82 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc2cccc(CCNC(=O)c3ccccc3)c2c1`
CHEMBL8219 ChEMBL	P16083	7.51 ~30.9 nM	380.4 Da LogP 2.91 TPSA 79.1	✓ Ro5	✓ Clean	`CCN(CC)CCNc1ccc2ncn3c4c(OC)ccc(O)c4c(=O)c1c23`
CHEMBL457763 ChEMBL	P16083	7.50 ~31.6 nM	292.4 Da LogP 1.17 TPSA 89.3	✓ Ro5	✓ Clean	`CC(=O)NCCc1cccc2ccc(S(N)(=O)=O)cc12`
CHEMBL24057 ChEMBL	P16083	7.46 ~34.7 nM	304.4 Da LogP 3.18 TPSA 112.9	✓ Ro5	✓ Clean	`N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1`
CHEMBL3769989 ChEMBL	P16083	7.46 ~34.7 nM	424.5 Da LogP 3.36 TPSA 187.5	1 viol.	✓ Clean	`CC(=O)O.CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)…`
DXH ChEMBL	P16083	7.44 ~36.3 nM	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL456646 ChEMBL	P16083	7.43 ~37.2 nM	275.4 Da LogP 2.26 TPSA 52.2	✓ Ro5	✓ Clean	`CC(=O)NCCc1cccc2ccc([S+](C)[O-])cc12`
STI ChEMBL	P16083	7.41 ~38.9 nM	493.6 Da LogP 4.59 TPSA 86.3	✓ Ro5	✓ Clean	`Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)C…`
6T2 ChEMBL	P16083	7.40 ~39.8 nM	443.6 Da LogP 3.92 TPSA 78.4	✓ Ro5	✓ Clean	`CC1(COC1)COc2ccc3c(c2)ncn3c4ccc5cccc(c5n4)N6CCC…`
CHEMBL4463549 ChEMBL	P16083	7.40 ~39.8 nM	336.4 Da LogP 2.50 TPSA 111.1	✓ Ro5	✓ Clean	`NCCNC(=O)c1cc([N+](=O)[O-])cc2ccc(-c3ccccc3)nc12`
CHEMBL1836822 ChEMBL	P16083	7.38 ~41.7 nM	338.4 Da LogP 2.13 TPSA 89.7	✓ Ro5	✓ Clean	`C[N+](C)([O-])CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23`
CHEMBL443429 ChEMBL	P16083	7.38 ~41.7 nM	247.3 Da LogP 1.75 TPSA 88.0	✓ Ro5	✓ Clean	`CC(=O)NCCc1c[nH]c2ccc([N+](=O)[O-])cc12`
CHEMBL37703 ChEMBL	P16083	7.36 ~43.7 nM	271.4 Da LogP 3.16 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc2cccc(CCNC(=O)C(C)C)c2c1`
CHEMBL340884 ChEMBL	P16083	7.34 ~45.7 nM	350.4 Da LogP 2.73 TPSA 58.9	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(=O)c1c(NCCN(C)C)ccc3nc(C)n2c31`
CHEMBL4558270 ChEMBL	P16083	7.34 ~45.7 nM	323.4 Da LogP 3.41 TPSA 87.0	✓ Ro5	✓ Clean	`COc1ccc2nc(C)cc(N/N=C/c3cc(O)cc(O)c3)c2c1`
CHEMBL1836826 ChEMBL	P16083	7.33 ~46.8 nM	415.3 Da LogP 3.50 TPSA 69.5	✓ Ro5	✓ Clean	`Cc1nc2ccc(NCC[N+](C)(C)[O-])c3c(=O)c4cc(Br)ccc4…`
CHEMBL133534 ChEMBL	P16083	7.32 ~47.9 nM	361.4 Da LogP 4.23 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)C(CCNC(=O)C(F)(F)F)=C(c1ccccc1)C2`
CHEMBL334645 ChEMBL	P16083	7.31 ~49.0 nM	245.3 Da LogP 2.55 TPSA 38.3	✓ Ro5	✓ Clean	`CCC(=O)NCCC1=CCc2ccc(OC)cc21`
CHEMBL124373 ChEMBL	P16083	7.30 ~50.1 nM	336.4 Da LogP 2.43 TPSA 69.9	✓ Ro5	✓ Clean	`Cc1nc2ccc(NCCN(C)C)c3c(=O)c4cc(O)ccc4n1c23`
CHEMBL3770283 ChEMBL	P16083	7.30 ~50.1 nM	332.4 Da LogP 3.80 TPSA 112.9	✓ Ro5	✓ Clean	`Cc1c(-c2ccc(C(=N)N)cc2)oc(-c2ccc(C(=N)N)cc2)c1C`
CHEMBL457764 ChEMBL	P16083	7.29 ~51.3 nM	287.4 Da LogP 3.61 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)NCCc1cccc2ccc(O)cc12`
CHEMBL4436961 ChEMBL	P16083	7.28 ~52.5 nM	307.4 Da LogP 3.70 TPSA 66.7	✓ Ro5	Alert	`COc1ccc2nc(C)cc(N/N=C/c3ccc(O)cc3)c2c1`
CHEMBL467573 ChEMBL	P16083	7.28 ~52.5 nM	309.3 Da LogP 3.15 TPSA 68.5	✓ Ro5	✓ Clean	`COC(=O)c1ccc2cccc(CNC(=O)c3ccco3)c2c1`
CHEMBL457540 ChEMBL	P16083	7.27 ~53.7 nM	295.3 Da LogP 3.41 TPSA 51.5	✓ Ro5	✓ Clean	`COc1ccc2cccc(CCNC(=O)c3ccco3)c2c1`
STL ChEMBL	P16083	7.27 ~53.7 nM	228.2 Da LogP 2.97 TPSA 60.7	✓ Ro5	✓ Clean	`c1cc(ccc1\C=C\c2cc(cc(c2)O)O)O`
CHEMBL1836825 ChEMBL	P16083	7.25 ~56.2 nM	336.4 Da LogP 2.73 TPSA 69.5	✓ Ro5	✓ Clean	`Cc1nc2ccc(NCC[N+](C)(C)[O-])c3c(=O)c4ccccc4n1c23`
CHEMBL521827 ChEMBL	P16083	7.25 ~56.2 nM	328.3 Da LogP 3.18 TPSA 93.7	✓ Ro5	✓ Clean	`COC(=O)Nc1ccc2occ(CCNC(=O)c3ccco3)c2c1`
TE7 ChEMBL	P16083	7.23 ~58.9 nM	336.4 Da LogP 2.42 TPSA 58.9	✓ Ro5	✓ Clean	`CN(C)CCNc1ccc2c3c1C(=O)c4cc(ccc4-n3cn2)OC`
CHEMBL457533 ChEMBL	P16083	7.21 ~61.7 nM	268.3 Da LogP 2.08 TPSA 67.8	✓ Ro5	✓ Clean	`COc1ccc2cccc(CC3=NC(=O)NC3=O)c2c1`
CHEMBL511361 ChEMBL	P16083	7.21 ~61.7 nM	326.4 Da LogP 2.13 TPSA 58.6	✓ Ro5	✓ Clean	`COc1ccc2cccc(CCNC(=O)CN3CCCC3=O)c2c1`
UXH ChEMBL	P16083	7.21 ~61.7 nM	291.7 Da LogP 0.74 TPSA 128.3	✓ Ro5	✓ Clean	`CN1c2c3c(cc(nc3c(c(c2N)Cl)N)C(=O)N)C1=O`
CHEMBL323332 ChEMBL	P16083	7.19 ~64.6 nM	233.3 Da LogP 2.12 TPSA 51.5	✓ Ro5	✓ Clean	`COc1ccc2occ(CCNC(C)=O)c2c1`
CHEMBL4534563 ChEMBL	P16083	7.19 ~64.6 nM	335.4 Da LogP 3.70 TPSA 83.8	✓ Ro5	✓ Clean	`COc1ccc2nc(C)cc(N/N=C/c3ccc(C(=O)O)cc3)c2c1`
CHEMBL3769837 ChEMBL	P16083	7.17 ~67.6 nM	322.4 Da LogP 3.99 TPSA 100.3	✓ Ro5	✓ Clean	`CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccccc3)o2)cc1`
CHEMBL3771399 ChEMBL	P16083	7.17 ~67.6 nM	262.3 Da LogP 3.90 TPSA 63.0	✓ Ro5	✓ Clean	`N=C(N)c1ccc(-c2ccc(-c3ccccc3)o2)cc1`
CHEMBL451333 ChEMBL	P16083	7.17 ~67.6 nM	338.4 Da LogP 3.58 TPSA 80.6	✓ Ro5	✓ Clean	`COC(=O)Nc1ccc2occ(CCNC(=O)c3ccccc3)c2c1`
CHEMBL505118 ChEMBL	P16083	7.17 ~67.6 nM	298.3 Da LogP 2.10 TPSA 98.5	✓ Ro5	✓ Clean	`NC(=O)c1ccc2occ(CCNC(=O)c3ccco3)c2c1`
CHEMBL4443539 ChEMBL	P16083	7.16 ~69.2 nM	367.5 Da LogP 4.26 TPSA 68.0	✓ Ro5	✓ Clean	`NCCNC(=O)c1cccc2nc(-c3ccc(-c4ccccc4)cc3)ccc12`
CHEMBL52755 ChEMBL	P16083	7.16 ~69.2 nM	403.2 Da LogP 2.37 TPSA 97.3	✓ Ro5	✓ Clean	`COc1cc2c(CCNC(C)=O)c(I)[nH]c2cc1[N+](=O)[O-]`
CHEMBL111674 ChEMBL	P16083	7.15 ~70.8 nM	283.4 Da LogP 3.31 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc2c(CCNC(=O)C3CCC3)cccc2c1`
CHEMBL4553527 ChEMBL	P16083	7.15 ~70.8 nM	281.3 Da LogP 2.72 TPSA 75.2	✓ Ro5	✓ Clean	`COc1ccc2nc(C)cc(N/N=C/c3c[nH]cn3)c2c1`
CHEMBL1836823 ChEMBL	P16083	7.14 ~72.4 nM	366.4 Da LogP 2.74 TPSA 78.7	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(=O)c1c(NCC[N+](C)(C)[O-])ccc3nc(…`
CHEMBL3770187 ChEMBL	P16083	7.14 ~72.4 nM	336.4 Da LogP 4.30 TPSA 100.3	✓ Ro5	✓ Clean	`CC(=O)O.Cc1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1`
CHEMBL1836818 ChEMBL	P16083	7.13 ~74.1 nM	399.3 Da LogP 3.48 TPSA 49.6	✓ Ro5	✓ Clean	`Cc1nc2ccc(NCCN(C)C)c3c(=O)c4cc(Br)ccc4n1c23`
CHEMBL1237284 ChEMBL	P16083	7.08 ~83.2 nM	336.4 Da LogP 3.91 TPSA 89.7	✓ Ro5	✓ Clean	`COc1ccc2nc(C)cc(N/N=C/c3ccc([N+](=O)[O-])cc3)c2…`
CHEMBL124374 ChEMBL	P16083	7.08 ~83.2 nM	322.4 Da LogP 2.12 TPSA 69.9	✓ Ro5	✓ Clean	`CN(C)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23`
CHEMBL1836817 ChEMBL	P16083	7.08 ~83.2 nM	338.4 Da LogP 2.86 TPSA 49.6	✓ Ro5	✓ Clean	`Cc1nc2ccc(NCCN(C)C)c3c(=O)c4cc(F)ccc4n1c23`
CHEMBL147350 ChEMBL	P16083	7.05 ~89.1 nM	320.4 Da LogP 2.72 TPSA 49.6	✓ Ro5	✓ Clean	`Cc1nc2ccc(NCCN(C)C)c3c(=O)c4ccccc4n1c23`
CHEMBL4443793 ChEMBL	P16083	7.05 ~89.1 nM	343.4 Da LogP 4.08 TPSA 75.2	✓ Ro5	✓ Clean	`COc1ccc2nc(-c3ccccc3)cc(N/N=C/c3c[nH]cn3)c2c1`
CHEMBL1836821 ChEMBL	P16083	7.02 ~95.5 nM	322.4 Da LogP 2.42 TPSA 69.5	✓ Ro5	✓ Clean	`C[N+](C)([O-])CCNc1ccc2ncn3c4ccccc4c(=O)c1c23`
CHEMBL1836795 ChEMBL	P16083	7.01 ~97.7 nM	324.4 Da LogP 2.55 TPSA 49.6	✓ Ro5	✓ Clean	`CN(C)CCNc1ccc2ncn3c4ccc(F)cc4c(=O)c1c23`
CHEMBL1836824 ChEMBL	P16083	7.01 ~97.7 nM	354.4 Da LogP 2.87 TPSA 69.5	✓ Ro5	✓ Clean	`Cc1nc2ccc(NCC[N+](C)(C)[O-])c3c(=O)c4cc(F)ccc4n…`
CHEMBL3769656 ChEMBL	P16083	7.01 ~97.7 nM	340.4 Da LogP 4.13 TPSA 100.3	✓ Ro5	✓ Clean	`CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3cccc(F)c3)o2)cc1`
CHEMBL5893169 ChEMBL	P16083	7.01 ~97.7 nM	300.7 Da LogP 3.58 TPSA 64.7	✓ Ro5	✓ Clean	`Nc1cc(Cl)c(-c2ccnc(F)c2)c(-c2cccnc2)n1`
CHEMBL598253 ChEMBL	P16083	7.01 ~97.7 nM	353.4 Da LogP 1.83 TPSA 91.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(=O)c1c(NCC[N+](C)(C)[O-])ccc3nnn…`
CHEMBL611083 ChEMBL	P16083	7.01 ~97.7 nM	342.4 Da LogP 3.59 TPSA 68.5	✓ Ro5	✓ Clean	`COc1ccc(Nc2ccc3nnn4c5ccccc5c(=O)c2c34)cc1`
CHEMBL8238 ChEMBL	P16083	7.00 ~100.0 nM	364.4 Da LogP 3.20 TPSA 58.9	✓ Ro5	✓ Clean	`CCN(CC)CCNc1ccc2ncn3c4c(OC)cccc4c(=O)c1c23`

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
ZINC119632 ZINC	1.000	314.4 Da LogP 4.13 TPSA 55.9	✓ Ro5	Alert	`CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21`
ZINC12353732 ZINC	1.000	228.2 Da LogP 2.97 TPSA 60.7	✓ Ro5	✓ Clean	`Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1`
ZINC13099251 ZINC	1.000	289.3 Da LogP 4.52 TPSA 45.6	✓ Ro5	✓ Clean	`CN(N=O)c1ccc(/C=C\c2ccnc3ccccc23)cc1`
ZINC1857524289 ZINC	1.000	228.2 Da LogP 2.97 TPSA 60.7	✓ Ro5	✓ Clean	`Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1`
ZINC19632912 ZINC	1.000	240.3 Da LogP 2.82 TPSA 56.7	✓ Ro5	✓ Clean	`CC(C)Cn1cnc2c(N)nc3ccccc3c21`
ZINC2043398 ZINC	1.000	499.6 Da LogP 3.46 TPSA 139.2	✓ Ro5	✓ Clean	`CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)c…`
ZINC253994534 ZINC	1.000	472.6 Da LogP 4.96 TPSA 68.7	✓ Ro5	✓ Clean	`C1=CCOCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c…`
ZINC31760523 ZINC	1.000	292.3 Da LogP 3.39 TPSA 59.4	✓ Ro5	✓ Clean	`COc1ccc2nc(C)cc(N/N=C\c3cccnc3)c2c1`
ZINC33963622 ZINC	1.000	295.3 Da LogP 3.03 TPSA 60.7	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)-c1cc3cc(O)ccc3n1C2=O`
ZINC3820043 ZINC	1.000	443.6 Da LogP 3.92 TPSA 78.4	✓ Ro5	✓ Clean	`CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3…`
ZINC39129916 ZINC	1.000	359.4 Da LogP 3.22 TPSA 73.8	✓ Ro5	✓ Clean	`Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1`
ZINC3950132 ZINC	1.000	368.5 Da LogP 3.07 TPSA 89.2	✓ Ro5	Alert	`Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1`
ZINC3954254 ZINC	1.000	289.3 Da LogP 4.52 TPSA 45.6	✓ Ro5	✓ Clean	`CN(N=O)c1ccc(/C=C/c2ccnc3ccccc23)cc1`
ZINC43153645 ZINC	1.000	472.6 Da LogP 4.96 TPSA 68.7	✓ Ro5	✓ Clean	`C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(…`
ZINC43202335 ZINC	1.000	492.6 Da LogP 4.01 TPSA 96.9	✓ Ro5	✓ Clean	`CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc…`
ZINC4475105 ZINC	1.000	252.2 Da LogP 0.42 TPSA 132.4	✓ Ro5	✓ Clean	`NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]`
ZINC4821732 ZINC	1.000	270.3 Da LogP 4.89 TPSA 28.7	✓ Ro5	✓ Clean	`C(=C\c1c[nH]c2ccccc12)\c1ccc2ccccc2n1`
ZINC5499390 ZINC	1.000	378.5 Da LogP 3.51 TPSA 58.9	✓ Ro5	✓ Clean	`CCN(CC)CCNc1ccc2nc(C)n3c4ccc(OC)cc4c(=O)c1c23`
ZINC5552531 ZINC	1.000	292.3 Da LogP 3.39 TPSA 59.4	✓ Ro5	✓ Clean	`COc1ccc2nc(C)cc(N/N=C/c3cccnc3)c2c1`
ZINC6787 ZINC	1.000	228.2 Da LogP 2.97 TPSA 60.7	✓ Ro5	✓ Clean	`Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1`
ZINC8616443 ZINC	1.000	270.3 Da LogP 4.89 TPSA 28.7	✓ Ro5	✓ Clean	`C(=C/c1c[nH]c2ccccc12)\c1ccc2ccccc2n1`
ZINC8830553 ZINC	1.000	476.8 Da LogP 4.68 TPSA 31.9	✓ Ro5	✓ Clean	`CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1`
ZINC95616601 ZINC	1.000	383.4 Da LogP 1.78 TPSA 107.0	✓ Ro5	✓ Clean	`COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC`
ZINC95938301 ZINC	1.000	472.6 Da LogP 4.96 TPSA 68.7	✓ Ro5	✓ Clean	`C1=C\COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(…`
ZINC1910616 ZINC	0.841	471.5 Da LogP 2.99 TPSA 150.2	✓ Ro5	✓ Clean	`Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c…`
ZINC22011578 ZINC	0.838	482.5 Da LogP 4.05 TPSA 113.1	✓ Ro5	✓ Clean	`CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C#N)cc1)…`
ZINC255004330 ZINC	0.838	499.6 Da LogP 3.47 TPSA 127.7	✓ Ro5	✓ Clean	`CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C=NN)cc1…`
ZINC1613461 ZINC	0.808	364.4 Da LogP 3.10 TPSA 88.4	✓ Ro5	✓ Clean	`CN(C)CCNC(=O)c1cc([N+](=O)[O-])cc2ccc(-c3ccccc3…`
ZINC5330565 ZINC	0.796	291.4 Da LogP 4.00 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc2nc(C)cc(N/N=C/c3ccccc3)c2c1`
ZINC21169 ZINC	0.783	247.3 Da LogP 2.64 TPSA 38.3	✓ Ro5	✓ Clean	`CCC(=O)NCC[C@H]1CCc2ccc(OC)cc21`
ZINC3825731 ZINC	0.783	247.3 Da LogP 2.64 TPSA 38.3	✓ Ro5	✓ Clean	`CCC(=O)NCC[C@@H]1CCc2ccc(OC)cc21`
ZINC82151302 ZINC	0.771	291.7 Da LogP 0.74 TPSA 128.3	✓ Ro5	✓ Clean	`CN1C(=O)c2cc(C(N)=O)nc3c(N)c(Cl)c(N)c1c23`
ZINC3825293 ZINC	0.767	364.4 Da LogP 3.21 TPSA 69.9	✓ Ro5	✓ Clean	`CCN(CC)CCNc1ccc2nc(C)n3c4ccc(O)cc4c(=O)c1c23`
ZINC2325791968 ZINC	0.761	404.5 Da LogP 4.36 TPSA 59.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)C(CCNC(=O)NCCC1=CCc3ccc(OC)cc31)=C…`
ZINC97758760 ZINC	0.750	362.4 Da LogP 2.56 TPSA 78.7	✓ Ro5	✓ Clean	`Cn1cc(-c2ccc3nnc(Sc4ccc5nn(C)cc5c4)n3n2)cn1`
ZINC5439936 ZINC	0.743	485.5 Da LogP 1.07 TPSA 168.8	✓ Ro5	Alert	`COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](O)…`
ZINC5439938 ZINC	0.743	485.5 Da LogP 1.07 TPSA 168.8	✓ Ro5	Alert	`COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](O)…`
ZINC5439942 ZINC	0.743	485.5 Da LogP 1.07 TPSA 168.8	✓ Ro5	Alert	`COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](O)…`
ZINC5439944 ZINC	0.743	485.5 Da LogP 1.07 TPSA 168.8	✓ Ro5	Alert	`COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](O)…`
ZINC143335655 ZINC	0.739	366.4 Da LogP 2.88 TPSA 77.3	✓ Ro5	✓ Clean	`CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(C)n2C)c1ccccn1`
ZINC2053493017 ZINC	0.738	274.4 Da LogP 4.47 TPSA 16.1	✓ Ro5	Alert	`CN(C)c1ccc(C=Cc2ccnc3ccccc23)cc1`
ZINC27997 ZINC	0.738	274.4 Da LogP 4.47 TPSA 16.1	✓ Ro5	Alert	`CN(C)c1ccc(/C=C/c2ccnc3ccccc23)cc1`
ZINC4707524 ZINC	0.738	274.4 Da LogP 4.47 TPSA 16.1	✓ Ro5	Alert	`CN(C)c1ccc(/C=C\c2ccnc3ccccc23)cc1`
ZINC13319959 ZINC	0.737	212.2 Da LogP 3.27 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(/C=C\c2ccc(O)cc2)cc1`
ZINC1510311 ZINC	0.737	212.2 Da LogP 3.27 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(/C=C/c2ccc(O)cc2)cc1`
ZINC1875408805 ZINC	0.737	212.2 Da LogP 3.27 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(C=Cc2ccc(O)cc2)cc1`
ZINC6717217 ZINC	0.735	417.5 Da LogP 3.53 TPSA 78.4	✓ Ro5	✓ Clean	`COCCOc1ccc2c(c1)ncn2-c1ccc2cccc(N3CCC(N)CC3)c2n1`
ZINC28475597 ZINC	0.732	212.3 Da LogP 2.19 TPSA 56.7	✓ Ro5	✓ Clean	`CCn1cnc2c(N)nc3ccccc3c21`
ZINC5723873 ZINC	0.726	364.4 Da LogP 3.20 TPSA 58.9	✓ Ro5	✓ Clean	`CCN(CC)CCNc1ccc2ncn3c4ccc(OC)cc4c(=O)c1c23`
ZINC31760519 ZINC	0.725	262.3 Da LogP 3.38 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1cc(N/N=C\c2cccnc2)c2ccccc2n1`

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 A0A0H3GXR4

Chemistry

ChEMBL CHEMBL300056 ChEMBL CHEMBL300728 ChEMBL CHEMBL52559 ChEMBL 52X ChEMBL CHEMBL53622 ChEMBL CHEMBL1770214 ChEMBL CHEMBL300195 ChEMBL MZC ChEMBL CHEMBL33700 ChEMBL CHEMBL457126 ChEMBL 6T3 ChEMBL CHEMBL1945729 ChEMBL 695 ChEMBL CHEMBL8602 ChEMBL CHEMBL55084 ChEMBL ML2 ChEMBL CHEMBL465378 ChEMBL XRA ChEMBL CHEMBL124254 ChEMBL CHEMBL134447 ChEMBL CHEMBL457992 ChEMBL CHEMBL4514167 ChEMBL CHEMBL457541 ChEMBL CHEMBL493424 ChEMBL CHEMBL455339 ChEMBL CHEMBL1967497 ChEMBL CHEMBL1836819 ChEMBL CHEMBL457539 ChEMBL CHEMBL495399 ChEMBL CHEMBL3770674 ChEMBL CHEMBL3770366 ChEMBL CHEMBL4435240 ChEMBL CHEMBL125082 ChEMBL CHEMBL446329 ChEMBL CHEMBL8150 ChEMBL CHEMBL1237241 ChEMBL CHEMBL456727 ChEMBL CHEMBL494566 ChEMBL CHEMBL458209 ChEMBL CHEMBL521826 ChEMBL CHEMBL456691 ChEMBL CHEMBL3770215 ChEMBL CHEMBL443636 ChEMBL CHEMBL34348 ChEMBL CHEMBL8219 ChEMBL CHEMBL457763 ChEMBL CHEMBL24057 ChEMBL CHEMBL3769989 ChEMBL DXH ChEMBL CHEMBL456646 ChEMBL STI ChEMBL 6T2 ChEMBL CHEMBL4463549 ChEMBL CHEMBL1836822 ChEMBL CHEMBL443429 ChEMBL CHEMBL37703 ChEMBL CHEMBL340884 ChEMBL CHEMBL4558270 ChEMBL CHEMBL1836826 ChEMBL CHEMBL133534 ChEMBL CHEMBL334645 ChEMBL CHEMBL124373 ChEMBL CHEMBL3770283 ChEMBL CHEMBL457764 ChEMBL CHEMBL4436961 ChEMBL CHEMBL467573 ChEMBL CHEMBL457540 ChEMBL STL ChEMBL CHEMBL1836825 ChEMBL CHEMBL521827 ChEMBL TE7 ChEMBL CHEMBL457533 ChEMBL CHEMBL511361 ChEMBL UXH ChEMBL CHEMBL323332 ChEMBL CHEMBL4534563 ChEMBL CHEMBL3769837 ChEMBL CHEMBL3771399 ChEMBL CHEMBL451333 ChEMBL CHEMBL505118 ChEMBL CHEMBL4443539 ChEMBL CHEMBL52755 ChEMBL CHEMBL111674 ChEMBL CHEMBL4553527 ChEMBL CHEMBL1836823 ChEMBL CHEMBL3770187 ChEMBL CHEMBL1836818 ChEMBL CHEMBL1237284 ChEMBL CHEMBL124374 ChEMBL CHEMBL1836817 ChEMBL CHEMBL147350 ChEMBL CHEMBL4443793 ChEMBL CHEMBL1836821 ChEMBL CHEMBL1836795 ChEMBL CHEMBL1836824 ChEMBL CHEMBL3769656 ChEMBL CHEMBL5893169 ChEMBL CHEMBL598253 ChEMBL CHEMBL611083 ChEMBL CHEMBL8238