KpATCC43816 Protein target profile

hypothetical protein

Accession: VK055_1346

Gene: AIK79969.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GVK8

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Length 233

Pocket druggability (P2Rank · AlphaFold DB model) 0.945

Direct ligand evidence 0 156 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

Second pocket predictor agrees P2Rank predicted binding-site probability 0.94. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 21 structural and 85 bioactivity records.

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: Hit
Human identity (%): 45.161 Lower values reduce human off-target concern.
Human E-value: 1.11e-30
Gut microbiome similarity: 4.4% 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: 95.85 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) 0.945

Structure A0A0H3GVK8

Pocket Pocket 1

Druggability (FPocket) 0.84

Structure A0A0H3GVK8

Pocket Pocket 1

ColabFold model

P2Rank 0.898 · Pocket 1

FPocket 0.66 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 208 / 4744 genomes with a hit

Prevalence 4.4%

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.

MVVLTGAGISAESGIKTFRAADGLWEEHRVEDVATPEGFARDPALVQAFYNARRRQLQSPEIKPNAAHLALARLEDLLGDHFLLVTQNIDNLHERAGNRRVIHMHGELLKVRCSWSGQVLEWTGDVTAEDKCHCCQFPAALRPHVVWFGEMPLGMDEIYSALADADIFIAIGTSGHVYPAAGFVHEARLHGAHTVELNLEPSQVGSEFAEKHYGLASEVVPAFIDKLLQENAL

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 7 GO

Subcellular localization

Localization: Cytoplasmic

Enzyme Commission (EC)

2.3.1.286

Gene Ontology (GO)

GO:0036055 Catalysis of the reaction: N(6)-succinyl-L-lysyl-[protein] + NAD+ + H2O = 2''-O-succinyl-ADP-D-ribose + nicotinamide + L-lysyl-[protein].
GO:0036054 Catalysis of the reaction: N(6)-malonyl-L-lysyl-[protein] + NAD+ + H2O = 2''-O-malonyl-ADP-D-ribose + nicotinamide + L-lysyl-[protein].
GO:0070403 Binding to the oxidized form, NAD, of nicotinamide adenine dinucleotide, a coenzyme involved in many redox and biosynthetic reactions.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0017136 Catalysis of the reaction: N(6)-acetyl-L-lysyl-[histone] + NAD+ + H2O = L-lysyl-[protein] + 2''-O-acetyl-ADP-D-ribose + nicotinamide. This reaction transfers an acetyl group from a histone to NAD, producing nicotinamide.
GO:0160013 Catalysis of the reaction: H2O + N6-(2-hydroxyisobutanoyl)-L-lysyl-[protein] + NAD+ = 2''-O-(2-hydroxyisobutanoyl)-ADP-D-ribose + L-lysyl-[protein] + nicotinamide.
GO:0008270 Binding to a zinc ion (Zn).

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
2	224	CDD	cd01412	SIRT5_Af1_CobB
2	224	InterPro	IPR027546	Sirtuin, class III
2	229	Hamap	MF_01121	NAD-dependent protein deacylase [cobB].
2	229	InterPro	IPR027546	Sirtuin, class III
15	151	Gene3D	G3DSA:3.30.1600.10	SIR2/SIRT2 'Small Domain'
15	151	InterPro	IPR026591	Sirtuin, catalytic core small domain superfamily
2	221	Gene3D	G3DSA:3.40.50.1220	-
1	230	ProSiteProfiles	PS50305	Sirtuin catalytic domain profile.
1	230	InterPro	IPR026590	Sirtuin family, catalytic core domain
2	228	SUPERFAMILY	SSF52467	DHS-like NAD/FAD-binding domain
2	228	InterPro	IPR029035	DHS-like NAD/FAD-binding domain superfamily
1	227	PANTHER	PTHR47651	NAD-DEPENDENT HISTONE DEACETYLASE HST4
6	179	Pfam	PF02146	Sir2 family
6	179	InterPro	IPR003000	Sirtuin family

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

0.945

Likely same site as FPocket 1 0.7 Å 35 shared residues 97% 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 #1

0.84 Unusual size

Likely same site as P2Rank 1 0.7 Å 35 shared residues 97% of smaller site

Show in viewer

Surrounding area

Residue sets

UniProt: Active site:115-115 Proton acceptor

UniProt: Binding site:123-123

UniProt: Binding site:142-142

UniProt: Binding site:16-35

UniProt: Binding site:182-184

UniProt: Binding site:208-210

UniProt: Binding site:226-226

UniProt: Binding site:60-60

UniProt: Binding site:63-63

UniProt: Binding site:97-100

Residue sets

UniProt: Active site:115-115 Proton acceptor

UniProt: Binding site:123-123

UniProt: Binding site:142-142

UniProt: Binding site:16-35

UniProt: Binding site:182-184

UniProt: Binding site:208-210

UniProt: Binding site:226-226

UniProt: Binding site:60-60

UniProt: Binding site:63-63

UniProt: Binding site:97-100

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_A0A0H3GVK8	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_1346	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.

156 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 106 records from similar proteins

Structural ligands 21 0 loaded crystals

Measured bioactivity 85 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

0L1 PDB via homolog 146.1 Da · LogP 0.72 · TPSA 74.6 Open detail RCSB PDB

3NP PDB via homolog Detail RCSB PDB

APR PDB via homolog Detail RCSB PDB

BJW PDB via homolog Detail RCSB PDB

BV8 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
0L1 RCSB PDB	4UTZ	Q6DHI5	146.1 Da LogP 0.72 TPSA 74.6	✓ Ro5	✓ Clean	`C(CCC(=O)O)CC(=O)O`
3NP RCSB PDB	4UTX	Q6DHI5	119.1 Da LogP -0.26 TPSA 80.4	✓ Ro5	✓ Clean	`C(C[N+](=O)[O-])C(=O)O`
APR RCSB PDB	1M2G	O28597	559.3 Da LogP -3.28 TPSA 291.5	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
BJW RCSB PDB	6ENX	Q6DHI5	1179.1 Da LogP 2.19 TPSA 421.9	3 viol.	✓ Clean	`CC(C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](…`
BV8 RCSB PDB	6EO0	Q6DHI5	1180.1 Da LogP 1.08 TPSA 445.3	3 viol.	✓ Clean	`CC(C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](…`
BVT RCSB PDB	6EO0	Q6DHI5	1180.1 Da LogP 0.96 TPSA 434.0	3 viol.	✓ Clean	`CC(C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](…`
CNA RCSB PDB	4G1C	Q9NXA8	662.5 Da LogP -2.35 TPSA 309.0	3 viol.	✓ Clean	`c1cc(c[n+](c1)[C@@H]2C[C@@H]([C@H]([C@H]2O)O)CO…`
DZK RCSB PDB	6FKY	Q6DHI5	240.3 Da LogP 1.85 TPSA 74.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CS[C@@H](CC(=O)O)C(=O)O`
E9N RCSB PDB	6FKY	Q6DHI5	240.3 Da LogP 1.85 TPSA 74.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CS[C@H](CC(=O)O)C(=O)O`
F9V RCSB PDB	4UTV	Q6DHI5	194.2 Da LogP 1.33 TPSA 74.6	✓ Ro5	✓ Clean	`c1ccc(cc1)C(CC(=O)O)C(=O)O`
GUA RCSB PDB	4UTR	Q6DHI5	132.1 Da LogP 0.33 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)CC(=O)O`
GZB RCSB PDB	6FKY	Q6DHI5	179.2 Da LogP 0.50 TPSA 66.4	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)NCC(=O)O`
HLY RCSB PDB	5OJO	Q6DHI5	290.3 Da LogP -0.70 TPSA 149.9	✓ Ro5	✓ Clean	`C[C@@](CC(=O)NCCCC[C@@H](C(=O)O)N)(CC(=O)O)O`
JO3 RCSB PDB	4UU7	Q6DHI5	132.1 Da LogP 0.18 TPSA 74.6	✓ Ro5	✓ Clean	`CC(CC(=O)O)C(=O)O`
KMQ RCSB PDB	6RXQ	P75960-2	613.4 Da LogP -1.68 TPSA 280.5	3 viol.	✓ Clean	`C/C=C/CO[C@@H]1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O…`
NCA RCSB PDB	1YC2	O30124	122.1 Da LogP 0.18 TPSA 56.0	✓ Ro5	✓ Clean	`c1cc(cnc1)C(=O)N`
NX6 RCSB PDB	4UUA	Q6DHI5	267.2 Da LogP 0.84 TPSA 112.9	✓ Ro5	✓ Clean	`c1ccc(cc1)COC(=O)N[C@@H](CC(=O)O)C(=O)O`
OAD RCSB PDB	1M2N	O28597	601.4 Da LogP -2.71 TPSA 297.6	3 viol.	✓ Clean	`CC(=O)O[C@@H]1[C@@H]([C@H](O[C@@H]1O)CO[P@@](=O…`
SU8 RCSB PDB	4UUB	Q6DHI5	174.2 Da LogP 1.35 TPSA 74.6	✓ Ro5	✓ Clean	`CCCC[C@H](CC(=O)O)C(=O)O`
SUH RCSB PDB	4UU7	Q6DHI5	132.1 Da LogP 0.18 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@@H](CC(=O)O)C(=O)O`
WOC RCSB PDB	4UU8	Q6DHI5	146.1 Da LogP 0.57 TPSA 74.6	✓ Ro5	✓ Clean	`CC(C)(CC(=O)O)C(=O)O`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL4091790 ChEMBL	Q9NXA8	11.00 ~0.0 nM	1225.4 Da LogP 2.17 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4064460 ChEMBL	Q9NXA8	9.92 ~0.1 nM	1650.0 Da LogP 1.43 TPSA 526.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CCC(=O)NC…`
CHEMBL5199270 ChEMBL	Q9NXA8	9.30 ~0.5 nM	698.9 Da LogP 1.74 TPSA 198.7	2 viol.	✓ Clean	`O=C(NC1CCC1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]…`
CHEMBL4065067 ChEMBL	Q9NXA8	8.46 ~3.5 nM	1204.4 Da LogP 0.60 TPSA 412.7	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4068735 ChEMBL	Q9NXA8	8.46 ~3.5 nM	1205.4 Da LogP -0.01 TPSA 425.6	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4073655 ChEMBL	Q9NXA8	8.46 ~3.5 nM	1222.4 Da LogP 0.81 TPSA 425.8	3 viol.	✓ Clean	`Cc1noc(C)c1CCS[C@@H](CC(=O)NCCCC[C@H](NC(=O)[C@…`
CHEMBL4092751 ChEMBL	Q9NXA8	8.46 ~3.5 nM	1204.4 Da LogP 0.60 TPSA 412.7	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4100475 ChEMBL	Q9NXA8	8.46 ~3.5 nM	1222.4 Da LogP 0.81 TPSA 425.8	3 viol.	✓ Clean	`Cc1noc(C)c1CCS[C@H](CC(=O)NCCCC[C@H](NC(=O)[C@H…`
CHEMBL4636862 ChEMBL	Q9NXA8	8.22 ~6.0 nM	674.8 Da LogP 2.46 TPSA 181.5	2 viol.	✓ Clean	`O=C(O)CCNC(=S)NCCCC[C@H](NS(=O)(=O)c1cccc(F)c1)…`
CHEMBL4091258 ChEMBL	Q9NXA8	8.15 ~7.1 nM	1239.5 Da LogP 2.31 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL5209031 ChEMBL	Q9NXA8	8.15 ~7.1 nM	714.8 Da LogP 1.90 TPSA 203.1	2 viol.	✓ Clean	`O=C(NC1CCC1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]…`
CHEMBL5172115 ChEMBL	Q9NXA8	7.66 ~21.9 nM	637.8 Da LogP 4.36 TPSA 161.6	2 viol.	✓ Clean	`CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](…`
CHEMBL4100351 ChEMBL	Q9NXA8	7.64 ~22.9 nM	1244.3 Da LogP 2.33 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL5188575 ChEMBL	Q9NXA8	7.43 ~37.2 nM	638.8 Da LogP 3.12 TPSA 173.7	2 viol.	✓ Clean	`CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](…`
CHEMBL4065953 ChEMBL	Q9NXA8	7.34 ~45.7 nM	1203.4 Da LogP 1.64 TPSA 399.8	3 viol.	✓ Clean	`Cc1ccc(S[C@@H](CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(…`
CHEMBL4083471 ChEMBL	Q9NXA8	7.23 ~58.9 nM	1239.5 Da LogP 2.56 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4085990 ChEMBL	Q9NXA8	7.08 ~83.2 nM	1650.0 Da LogP 1.43 TPSA 526.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CCC(=O)NC…`
CHEMBL4084850 ChEMBL	Q9NXA8	7.07 ~85.1 nM	1244.3 Da LogP 2.33 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4101463 ChEMBL	Q9NXA8	7.05 ~89.1 nM	1239.5 Da LogP 2.56 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4079616 ChEMBL	Q9NXA8	7.02 ~95.5 nM	1225.4 Da LogP 2.17 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL46469 ChEMBL	Q9NXA8	7.00 ~100.0 nM	226.2 Da LogP 2.23 TPSA 57.5	✓ Ro5	✓ Clean	`O=C1c2c(O)cccc2Cc2cccc(O)c21`
CHEMBL4078223 ChEMBL	Q9NXA8	6.99 ~102.3 nM	1209.8 Da LogP 1.67 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL5177283 ChEMBL	Q9NXA8	6.96 ~109.6 nM	688.8 Da LogP 2.85 TPSA 181.5	2 viol.	✓ Clean	`O=C(O)CCNC(=S)NCCCC[C@H](NS(=O)(=O)c1cccc(F)c1)…`
CHEMBL4097208 ChEMBL	Q9NXA8	6.92 ~120.2 nM	1209.8 Da LogP 1.67 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4079212 ChEMBL	Q9NXA8	6.87 ~134.9 nM	1175.4 Da LogP 1.02 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4092610 ChEMBL	Q9NXA8	6.75 ~177.8 nM	1244.3 Da LogP 2.33 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4063400 ChEMBL	Q9NXA8	6.68 ~208.9 nM	1239.5 Da LogP 2.31 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL5398650 ChEMBL	Q9NXA8	6.68 ~208.9 nM	423.9 Da LogP 4.97 TPSA 82.9	✓ Ro5	Alert	`CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=C/c1ccc(…`
CHEMBL4068365 ChEMBL	Q9NXA8	6.58 ~263.0 nM	1157.3 Da LogP 0.72 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL5197912 ChEMBL	Q9NXA8	6.58 ~263.0 nM	660.8 Da LogP 2.07 TPSA 181.5	2 viol.	✓ Clean	`O=C(O)CCNC(=S)NCCCC[C@H](NS(=O)(=O)c1cccc(F)c1)…`
CHEMBL5185695 ChEMBL	Q9NXA8	6.54 ~288.4 nM	713.9 Da LogP 2.92 TPSA 190.5	2 viol.	✓ Clean	`O=C(NC1CCC1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]…`
CHEMBL4093875 ChEMBL	Q9NXA8	6.53 ~295.1 nM	1244.3 Da LogP 2.33 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL5416344 ChEMBL	Q9NXA8	6.51 ~309.0 nM	582.1 Da LogP 4.24 TPSA 131.5	1 viol.	✓ Clean	`O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N1…`
CHEMBL4073959 ChEMBL	Q9NXA8	6.49 ~323.6 nM	1235.4 Da LogP 1.04 TPSA 418.3	3 viol.	✓ Clean	`COc1ccc(S[C@@H](CC(=O)NCCCC[C@H](NC(=O)[C@H](CC…`
CHEMBL4086401 ChEMBL	Q9NXA8	6.47 ~338.8 nM	1189.4 Da LogP 1.16 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL5182606 ChEMBL	Q9NXA8	6.47 ~338.8 nM	615.8 Da LogP 3.27 TPSA 178.1	2 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN…`
CHEMBL4080031 ChEMBL	Q9NXA8	6.46 ~346.7 nM	629.8 Da LogP 2.09 TPSA 196.8	2 viol.	✓ Clean	`CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C…`
CHEMBL4104295 ChEMBL	Q9NXA8	6.45 ~354.8 nM	1223.8 Da LogP 1.81 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL5201717 ChEMBL	Q9NXA8	6.41 ~389.0 nM	534.7 Da LogP 2.53 TPSA 145.4	2 viol.	✓ Clean	`CCCn1c(=O)c2[nH]c(SSc3nc4c([nH]3)c(=O)n(CCC)c(=…`
CHEMBL5192844 ChEMBL	Q9NXA8	6.38 ~416.9 nM	478.6 Da LogP 0.96 TPSA 145.4	1 viol.	✓ Clean	`CCn1c(=O)c2[nH]c(SSc3nc4c([nH]3)c(=O)n(CC)c(=O)…`
CHEMBL4100041 ChEMBL	Q9NXA8	6.37 ~426.6 nM	1258.3 Da LogP 2.47 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4286528 ChEMBL	Q9NXA8	6.35 ~446.7 nM	558.7 Da LogP 3.74 TPSA 128.8	1 viol.	✓ Clean	`O=C(O)CCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)…`
CHEMBL5182719 ChEMBL	Q9NXA8	6.35 ~446.7 nM	630.8 Da LogP 3.41 TPSA 145.4	2 viol.	✓ Clean	`CCn1c(=O)n(CCc2ccccc2)c(=O)c2[nH]c(SSc3nc4c([nH…`
CHEMBL5209009 ChEMBL	Q9NXA8	6.35 ~446.7 nM	558.7 Da LogP 3.74 TPSA 128.8	1 viol.	✓ Clean	`O=C(O)CCNC(=S)NCCCCC(NC(=O)OCc1ccccc1)C(=O)NC1C…`
CHEMBL5195052 ChEMBL	Q9NXA8	6.30 ~501.2 nM	618.7 Da LogP 1.78 TPSA 163.8	2 viol.	✓ Clean	`CCn1c(=O)n(CC2CCOCC2)c(=O)c2[nH]c(SSc3nc4c([nH]…`
CHEMBL5402569 ChEMBL	Q9NXA8	6.28 ~524.8 nM	457.4 Da LogP 5.33 TPSA 82.9	1 viol.	Alert	`CC1=NN(c2nc(-c3ccc(C(F)(F)F)cc3)cs2)C(=O)/C1=C/…`
CHEMBL5408550 ChEMBL	Q9NXA8	6.28 ~524.8 nM	582.1 Da LogP 4.24 TPSA 131.5	1 viol.	✓ Clean	`O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N1…`
CHEMBL4094165 ChEMBL	Q9NXA8	6.27 ~537.0 nM	1223.8 Da LogP 1.81 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4083597 ChEMBL	Q9NXA8	6.26 ~549.5 nM	1258.3 Da LogP 2.47 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4074580 ChEMBL	Q9NXA8	6.24 ~575.4 nM	1244.3 Da LogP 2.33 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL5398355 ChEMBL	Q9NXA8	6.24 ~575.4 nM	570.1 Da LogP 4.50 TPSA 140.3	2 viol.	✓ Clean	`CC[C@@H](NC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)N…`
CHEMBL4092289 ChEMBL	Q9NXA8	6.23 ~588.8 nM	1203.4 Da LogP 1.20 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL5192524 ChEMBL	Q9NXA8	6.21 ~616.6 nM	690.8 Da LogP 3.43 TPSA 163.8	2 viol.	✓ Clean	`CCn1c(=O)n(CCc2ccc(OC)cc2)c(=O)c2[nH]c(SSc3nc4c…`
CHEMBL4105234 ChEMBL	Q9NXA8	6.20 ~631.0 nM	1231.5 Da LogP 2.09 TPSA 399.8	3 viol.	✓ Clean	`Cc1cc(C)c(CS[C@H](CC(=O)NCCCC[C@H](NC(=O)[C@H](…`
CHEMBL4071831 ChEMBL	Q9NXA8	6.19 ~645.7 nM	1244.3 Da LogP 2.33 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4096566 ChEMBL	Q9NXA8	6.19 ~645.7 nM	1189.4 Da LogP 1.16 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4067303 ChEMBL	Q9NXA8	6.15 ~707.9 nM	1244.3 Da LogP 2.33 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4094852 ChEMBL	Q9NXA8	6.13 ~741.3 nM	1258.3 Da LogP 2.47 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4073591 ChEMBL	Q9NXA8	6.11 ~776.2 nM	1258.3 Da LogP 2.47 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4105624 ChEMBL	Q9NXA8	6.10 ~794.3 nM	1245.5 Da LogP 2.46 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4082324 ChEMBL	Q9NXA8	6.09 ~812.8 nM	1257.4 Da LogP 2.18 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4104916 ChEMBL	Q9NXA8	6.07 ~851.1 nM	1209.8 Da LogP 1.67 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL5424757 ChEMBL	Q9NXA8	6.07 ~851.1 nM	407.4 Da LogP 4.45 TPSA 82.9	✓ Ro5	Alert	`CC1=NN(c2nc(-c3ccc(F)cc3)cs2)C(=O)/C1=C/c1ccc(C…`
CHEMBL4068050 ChEMBL	Q9NXA8	6.05 ~891.3 nM	1223.8 Da LogP 1.81 TPSA 399.8	3 viol.	✓ Clean	`CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)…`
CHEMBL4290465 ChEMBL	Q9NXA8	6.05 ~891.3 nM	502.6 Da LogP 2.73 TPSA 149.0	2 viol.	✓ Clean	`O=C(O)CCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)…`
CHEMBL5171330 ChEMBL	Q9NXA8	6.05 ~891.3 nM	730.9 Da LogP 3.27 TPSA 186.0	2 viol.	✓ Clean	`O=C(NC1CCC1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]…`
CHEMBL5197726 ChEMBL	Q9NXA8	6.05 ~891.3 nM	502.6 Da LogP 2.73 TPSA 149.0	2 viol.	✓ Clean	`O=C(O)CCNC(=S)NCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1c…`
CHEMBL1201346 ChEMBL	Q9NXA8	—	357.3 Da LogP 2.71 TPSA 148.7	✓ Ro5	Alert	`O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1`
CHEMBL2165275 ChEMBL	Q9NXA8	—	615.7 Da LogP 1.34 TPSA 213.0	2 viol.	✓ Clean	`CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCNC…`
CHEMBL224864 ChEMBL	Q9NXA8	—	434.3 Da LogP 6.35 TPSA 78.9	1 viol.	✓ Clean	`N#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1cccc2…`
CHEMBL4287164 ChEMBL	Q9NXA8	—	530.6 Da LogP 3.21 TPSA 138.0	1 viol.	✓ Clean	`CCOC(=O)CCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=…`
CHEMBL4287527 ChEMBL	Q9NXA8	—	457.6 Da LogP 3.48 TPSA 116.8	✓ Ro5	✓ Clean	`O=C(O)CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc…`
CHEMBL4295059 ChEMBL	Q9NXA8	—	586.8 Da LogP 4.22 TPSA 117.8	1 viol.	✓ Clean	`CCOC(=O)CCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=…`
CHEMBL4758325 ChEMBL	Q9NXA8	—	702.8 Da LogP -0.18 TPSA 262.3	2 viol.	✓ Clean	`CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=…`
CHEMBL4780319 ChEMBL	Q9NXA8	—	816.9 Da LogP 0.35 TPSA 291.0	3 viol.	✓ Clean	`CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc…`
CHEMBL4785262 ChEMBL	Q9NXA8	—	702.8 Da LogP -0.18 TPSA 262.3	2 viol.	✓ Clean	`CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=…`
CHEMBL4860183 ChEMBL	Q9NXA8	—	498.6 Da LogP 2.66 TPSA 141.3	✓ Ro5	✓ Clean	`CCOC(=O)c1cnc(CCc2c[nH]c3ccccc23)nc1NCCCNC(=S)N…`
CHEMBL4869330 ChEMBL	Q9NXA8	—	470.6 Da LogP 2.18 TPSA 152.3	1 viol.	✓ Clean	`O=C(O)CCNC(=S)NCCCNc1nc(CCc2c[nH]c3ccccc23)ncc1…`
CHEMBL4875043 ChEMBL	Q9NXA8	—	460.6 Da LogP 2.01 TPSA 137.5	✓ Ro5	✓ Clean	`CCOC(=O)c1cnc(NCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O`
CHEMBL5171546 ChEMBL	Q9NXA8	—	411.5 Da LogP 3.88 TPSA 72.9	✓ Ro5	✓ Clean	`CCOC(=O)C1=CN(C(=O)c2ccccc2)C=C(C(=O)OCC)C1c1cc…`
CHEMBL5204662 ChEMBL	Q9NXA8	—	396.4 Da LogP 1.54 TPSA 154.6	✓ Ro5	✓ Clean	`O=C(O)CCNC(=O)c1ccc(-c2cn(-c3ccc(O)c(C(=O)O)c3)…`
CHEMBL5205516 ChEMBL	Q9NXA8	—	540.5 Da LogP 3.75 TPSA 143.7	1 viol.	✓ Clean	`CCOC(=O)C1=CN(C(=O)c2cc(OC)c(OC)c(OC)c2)C=C(C(=…`
CHEMBL5420622 ChEMBL	Q9NXA8	—	561.1 Da LogP 3.77 TPSA 154.6	2 viol.	✓ Clean	`COc1cc(Nc2nc(NCCCNC(=S)NCCC(=O)O)nc(Nc3ccccc3Cl…`
CHEMBL5424599 ChEMBL	Q9NXA8	—	501.0 Da LogP 3.75 TPSA 136.1	2 viol.	✓ Clean	`O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2)nc(Nc2ccccc2C…`
SVR ChEMBL	Q9NXA8	—	1297.3 Da LogP 6.74 TPSA 483.7	4 viol.	✓ Clean	`Cc1ccc(cc1NC(=O)c2cccc(c2)NC(=O)Nc3cccc(c3)C(=O…`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC12501520 ZINC	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1322 ZINC	1.000	226.2 Da LogP 2.23 TPSA 57.5	✓ Ro5	✓ Clean	`O=C1c2c(O)cccc2Cc2cccc(O)c21`
ZINC242522365 ZINC	1.000	357.3 Da LogP 2.71 TPSA 148.7	✓ Ro5	Alert	`O=C(O)CCNC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1`
ZINC3874716 ZINC	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3952881 ZINC	1.000	357.3 Da LogP 2.71 TPSA 148.7	✓ Ro5	Alert	`O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1`
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`
ZINC1529497 ZINC	0.917	230.3 Da LogP 3.06 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCC(=O)O`
ZINC1531045 ZINC	0.917	202.2 Da LogP 2.28 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCC(=O)O`
ZINC1593115 ZINC	0.917	216.3 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCC(=O)O`
ZINC1700020 ZINC	0.917	244.3 Da LogP 3.45 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCC(=O)O`
ZINC3860440 ZINC	0.917	258.4 Da LogP 3.84 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCC(=O)O`
ZINC3861298 ZINC	0.917	286.4 Da LogP 4.62 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCCCC(=O)O`
ZINC5113062 ZINC	0.917	272.4 Da LogP 4.23 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCCC(=O)O`
ZINC12360002 ZINC	0.855	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	0.855	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	0.855	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	0.855	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	0.855	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	0.855	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	0.855	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	0.855	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	0.855	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	0.855	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	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC1569716 ZINC	0.846	236.2 Da LogP -0.38 TPSA 95.5	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)CNC(=O)c1ccccc1`
ZINC1569735 ZINC	0.846	293.3 Da LogP -1.27 TPSA 124.6	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)CNC(=O)CNC(=O)c1ccccc1`
ZINC103601590 ZINC	0.840	286.4 Da LogP 4.47 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[C@@H](CC(=O)O)C(=O)O`
ZINC103601597 ZINC	0.840	286.4 Da LogP 4.47 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[C@H](CC(=O)O)C(=O)O`
ZINC1603111 ZINC	0.840	258.4 Da LogP 3.69 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCCCCCC[C@H](CC(=O)O)C(=O)O`
ZINC2027042 ZINC	0.840	258.4 Da LogP 3.69 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCCCCCC[C@@H](CC(=O)O)C(=O)O`
ZINC2566748 ZINC	0.840	202.2 Da LogP 2.13 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCC[C@@H](CC(=O)O)C(=O)O`
ZINC3199210 ZINC	0.840	202.2 Da LogP 2.13 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCC[C@H](CC(=O)O)C(=O)O`
ZINC2024660 ZINC	0.800	254.3 Da LogP 0.65 TPSA 72.7	✓ Ro5	✓ Clean	`CCn1c(=O)c2[nH]c(SC)nc2n(CC)c1=O`
ZINC2508031 ZINC	0.786	230.3 Da LogP 1.85 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)CCCCC(=O)CCCCC(=O)O`
ZINC13518964 ZINC	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515 ZINC	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC1571045 ZINC	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158 ZINC	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC2046931 ZINC	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310 ZINC	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891 ZINC	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893 ZINC	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180 ZINC	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156 ZINC	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897 ZINC	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O…`
ZINC4806442 ZINC	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC8613167 ZINC	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`

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 A0A0H3GVK8

Chemistry

ChEMBL CHEMBL4091790 ChEMBL CHEMBL4064460 ChEMBL CHEMBL5199270 ChEMBL CHEMBL4065067 ChEMBL CHEMBL4068735 ChEMBL CHEMBL4073655 ChEMBL CHEMBL4092751 ChEMBL CHEMBL4100475 ChEMBL CHEMBL4636862 ChEMBL CHEMBL4091258 ChEMBL CHEMBL5209031 ChEMBL CHEMBL5172115 ChEMBL CHEMBL4100351 ChEMBL CHEMBL5188575 ChEMBL CHEMBL4065953 ChEMBL CHEMBL4083471 ChEMBL CHEMBL4085990 ChEMBL CHEMBL4084850 ChEMBL CHEMBL4101463 ChEMBL CHEMBL4079616 ChEMBL CHEMBL46469 ChEMBL CHEMBL4078223 ChEMBL CHEMBL5177283 ChEMBL CHEMBL4097208 ChEMBL CHEMBL4079212 ChEMBL CHEMBL4092610 ChEMBL CHEMBL4063400 ChEMBL CHEMBL5398650 ChEMBL CHEMBL4068365 ChEMBL CHEMBL5197912 ChEMBL CHEMBL5185695 ChEMBL CHEMBL4093875 ChEMBL CHEMBL5416344 ChEMBL CHEMBL4073959 ChEMBL CHEMBL4086401 ChEMBL CHEMBL5182606 ChEMBL CHEMBL4080031 ChEMBL CHEMBL4104295 ChEMBL CHEMBL5201717 ChEMBL CHEMBL5192844 ChEMBL CHEMBL4100041 ChEMBL CHEMBL4286528 ChEMBL CHEMBL5182719 ChEMBL CHEMBL5209009 ChEMBL CHEMBL5195052 ChEMBL CHEMBL5402569 ChEMBL CHEMBL5408550 ChEMBL CHEMBL4094165 ChEMBL CHEMBL4083597 ChEMBL CHEMBL4074580 ChEMBL CHEMBL5398355 ChEMBL CHEMBL4092289 ChEMBL CHEMBL5192524 ChEMBL CHEMBL4105234 ChEMBL CHEMBL4071831 ChEMBL CHEMBL4096566 ChEMBL CHEMBL4067303 ChEMBL CHEMBL4094852 ChEMBL CHEMBL4073591 ChEMBL CHEMBL4105624 ChEMBL CHEMBL4082324 ChEMBL CHEMBL4104916 ChEMBL CHEMBL5424757 ChEMBL CHEMBL4068050 ChEMBL CHEMBL4290465 ChEMBL CHEMBL5171330 ChEMBL CHEMBL5197726 ChEMBL CHEMBL1201346 ChEMBL CHEMBL2165275 ChEMBL CHEMBL224864 ChEMBL CHEMBL4287164 ChEMBL CHEMBL4287527 ChEMBL CHEMBL4295059 ChEMBL CHEMBL4758325 ChEMBL CHEMBL4780319 ChEMBL CHEMBL4785262 ChEMBL CHEMBL4860183 ChEMBL CHEMBL4869330 ChEMBL CHEMBL4875043 ChEMBL CHEMBL5171546 ChEMBL CHEMBL5204662 ChEMBL CHEMBL5205516 ChEMBL CHEMBL5420622 ChEMBL CHEMBL5424599 ChEMBL SVR