Protein target profile

KP13_03274

Succinyl-CoA ligase [ADP-forming] subunit alpha

Genome: KpKP13 Gene: AHE45653.1 sucD 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GK43

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Length 289

Pocket druggability 0.867

Direct ligand evidence 0 118 total records

Functional annotation 1 EC 6 GO

Target summary

Promising target candidate with multiple supporting evidence streams.

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

Main supporting evidence

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Strong predicted binding pocket FPocket selected-pocket score 0.87. This is a computational pocket signal, not binding validation. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 12 structural and 56 bioactivity records.

Risks to review

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.

Terms and data sources used on this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target: Hit
Human identity (%): 68.707 Lower values reduce human off-target concern.
Human E-value: 5.6300000000000005e-64
Gut microbiome similarity: 12.2% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 95.502 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Localization

Localization: Cytoplasmic

Structure confidence

ColabFold pLDDT: 97.54 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

The selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

FPocket 0.867

Structure A0A0H3GK43

Pocket Pocket 2

P2Rank 0.102

Structure A0A0H3GK43

Pocket Pocket 1

ColabFold model

FPocket 0.605 · Pocket 2

P2Rank 0.114 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 579 / 4744 genomes with a hit

Prevalence 12.2%

Cross-references

External database identifiers for this protein, its structures, ligands, and metabolic reactions.

Sequence

UniProt A0A0H3GK43

Chemistry

ChEMBL CHEMBL399379 ChEMBL CHEMBL400743 ChEMBL CHEMBL5740498 ChEMBL CHEMBL5751874 ChEMBL CHEMBL5758375 ChEMBL CHEMBL5763642 ChEMBL CHEMBL5767000 ChEMBL CHEMBL5767187 ChEMBL CHEMBL5773846 ChEMBL CHEMBL5784569 ChEMBL CHEMBL5786824 ChEMBL CHEMBL5787145 ChEMBL CHEMBL5798977 ChEMBL CHEMBL5808222 ChEMBL CHEMBL5817088 ChEMBL CHEMBL5822273 ChEMBL CHEMBL5828167 ChEMBL CHEMBL5832161 ChEMBL CHEMBL5845981 ChEMBL CHEMBL5863051 ChEMBL CHEMBL5873494 ChEMBL CHEMBL5892723 ChEMBL CHEMBL5892768 ChEMBL CHEMBL5901159 ChEMBL CHEMBL5901776 ChEMBL CHEMBL5918706 ChEMBL CHEMBL5923465 ChEMBL CHEMBL5933178 ChEMBL CHEMBL5954737 ChEMBL CHEMBL5954786 ChEMBL CHEMBL5958556 ChEMBL CHEMBL5961584 ChEMBL CHEMBL5962098 ChEMBL CHEMBL5962452 ChEMBL CHEMBL5962773 ChEMBL CHEMBL5965601 ChEMBL CHEMBL5969689 ChEMBL CHEMBL5971206 ChEMBL CHEMBL5974091 ChEMBL CHEMBL5988531 ChEMBL CHEMBL5999264 ChEMBL CHEMBL6000371 ChEMBL CHEMBL6001826 ChEMBL CHEMBL6007053 ChEMBL CHEMBL6015133 ChEMBL CHEMBL6034869 ChEMBL CHEMBL6037631 ChEMBL CHEMBL6040194 ChEMBL CHEMBL6046420 ChEMBL CHEMBL6046481 ChEMBL CHEMBL6060170 ChEMBL CHEMBL6060515 ChEMBL CHEMBL250942 ChEMBL CHEMBL250941 ChEMBL CHEMBL2165261 ChEMBL CHEMBL2165262

Sequence

Primary amino-acid sequence viewer.

MSVLINKDTKVICQGFTGSQGTFHSEQAIAYGTQMVGGVTPGKGGTTHLGLPVFNTVREAVEATGATATVIYVPAPFCKDSILEAIDAGIKLIITITEGIPTLDMLTVKVKLDEAGVRMIGPNCPGVITPGECKIGIMPGHIHKPGKVGIVSRSGTLTYEAVKQTTDYGFGQSTCVGIGGDPIPGSNFIDILKMFEEDPQTEAIVMIGEIGGSAEEEAAAYIKDHVTKPVVGYIAGVTAPKGKRMGHAGAIIAGGKGTADEKFAALEAAGVKTVRSLADIGEALKAIIK

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Enzyme Commission (EC)

6.2.1.5

Gene Ontology (GO)

GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.
GO:0009361 A heterodimeric enzyme complex, composed of an alpha and beta chain, most usually found in (but not limited to) bacteria. Functions in the TCA cycle, hydrolyzing succinyl-CoA into succinate and CoA, thereby forming ATP.
GO:0000166 Binding to a nucleotide, any compound consisting of a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the ribose or deoxyribose.
GO:0004775 Catalysis of the reaction: ATP + succinate + CoA = ADP + succinyl-CoA + phosphate.
GO:0004776 Catalysis of the reaction: GTP + succinate + CoA = GDP + succinyl-CoA + phosphate.
GO:0006099 A nearly universal metabolic pathway in which the acetyl group of acetyl coenzyme A is effectively oxidized to two CO2 and four pairs of electrons are transferred to coenzymes. The acetyl group combines with oxaloacetate to form citrate, which undergoes successive transformations to isocitrate, 2-oxoglutarate, succinyl-CoA, succinate, fumarate, malate, and oxaloacetate again, thus completing the cycle. In eukaryotes the tricarboxylic acid is confined to the mitochondria. See also glyoxylate cycle.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

30 records

Show feature table

Start	End	DB	Term	Name
151	271	Pfam	PF00549	CoA-ligase
151	271	InterPro	IPR005811	ATP-citrate lyase/succinyl-CoA ligase
236	249	ProSitePatterns	PS00399	ATP-citrate lyase / succinyl-CoA ligases family active site.
236	249	InterPro	IPR017440	ATP-citrate lyase/succinyl-CoA ligase, active site
123	287	SUPERFAMILY	SSF52210	Succinyl-CoA synthetase domains
123	287	InterPro	IPR016102	Succinyl-CoA synthetase-like
82	99	PRINTS	PR01798	Succinyl-CoA synthase signature
208	221	PRINTS	PR01798	Succinyl-CoA synthase signature
240	257	PRINTS	PR01798	Succinyl-CoA synthase signature
177	195	PRINTS	PR01798	Succinyl-CoA synthase signature
3	287	PANTHER	PTHR11117	SUCCINYL-COA LIGASE SUBUNIT ALPHA
120	289	Gene3D	G3DSA:3.40.50.261	-
120	289	InterPro	IPR016102	Succinyl-CoA synthetase-like
1	122	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
1	122	InterPro	IPR036291	NAD(P)-binding domain superfamily
1	289	PIRSF	PIRSF001553	SucCS_alpha
1	289	InterPro	IPR005810	Succinyl-CoA ligase, alpha subunit
1	288	Hamap	MF_01988	Succinate--CoA ligase [ADP-forming] subunit alpha [sucD].
1	288	InterPro	IPR005810	Succinyl-CoA ligase, alpha subunit
1	120	FunFam	G3DSA:3.40.50.720:FF:000002	Succinate--CoA ligase [ADP-forming] subunit alpha
6	99	Pfam	PF02629	CoA binding domain
6	99	InterPro	IPR003781	CoA-binding
1	119	Gene3D	G3DSA:3.40.50.720	-
4	100	SMART	SM00881	CoA_binding_2
4	100	InterPro	IPR003781	CoA-binding
152	181	ProSitePatterns	PS01216	ATP-citrate lyase / succinyl-CoA ligases family signature 1.
152	181	InterPro	IPR033847	ATP-citrate lyase/succinyl-CoA ligase, conserved site
4	287	NCBIfam	TIGR01019	succinate--CoA ligase subunit alpha
4	287	InterPro	IPR005810	Succinyl-CoA ligase, alpha subunit
120	289	FunFam	G3DSA:3.40.50.261:FF:000002	Succinate--CoA ligase [ADP-forming] subunit alpha

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 · FPocket

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

Site 1 FPocket #2

0.867

Likely same site as P2Rank 3 1.4 Å 12 shared residues 100% of smaller site

Unusual size

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Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.102

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Surrounding area

Site 2 P2Rank #2

0.094

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Surrounding area

Site 3 P2Rank #3

0.088

Likely same site as FPocket 2 1.4 Å 12 shared residues 100% of smaller site

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Surrounding area

Site 4 P2Rank #4

0.06

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Surrounding area

Site 5 P2Rank #5

0.01

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Surrounding area

Residue sets

UniProt: Active site:247-247 Tele-phosphohistidine intermediate

UniProt: Binding site:159-159

UniProt: Binding site:17-20

UniProt: Binding site:43-43

UniProt: Binding site:96-98

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.114

Likely same site as FPocket 2 1.8 Å 14 shared residues 100% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.108

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Surrounding area

Site 3 P2Rank #3

0.088

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Surrounding area

Site 4 P2Rank #4

0.055

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Surrounding area

Site 5 P2Rank #5

0.001

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Surrounding area

All structural evidence 0 experimental · 2 predicted

Structural evidence

0 + 2

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold DB AF_A0A0H3GK43	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_03274	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.

118 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 68 records from similar proteins

Structural ligands 12 0 loaded crystals

Measured bioactivity 56 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

7A2 PDB via homolog 208.1 Da · LogP -2.28 · TPSA 152.4 Open detail RCSB PDB

7A3 PDB via homolog Detail RCSB PDB

CAO PDB via homolog Detail RCSB PDB

DCA PDB via homolog Detail RCSB PDB

FLC 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
7A2 RCSB PDB	5TDM	P53396	208.1 Da LogP -2.28 TPSA 152.4	✓ Ro5	✓ Clean	`C(C(=O)O)[C@]([C@H](C(=O)O)O)(C(=O)O)O`
7A3 RCSB PDB	5TDF	P53396	208.1 Da LogP -2.28 TPSA 152.4	✓ Ro5	✓ Clean	`C(C(=O)O)[C@]([C@@H](C(=O)O)O)(C(=O)O)O`
CAO RCSB PDB	6HXL	P53396	783.5 Da LogP -1.39 TPSA 366.8	3 viol.	✓ Clean	`CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([…`
DCA RCSB PDB	6XRU	O19069	735.5 Da LogP -1.58 TPSA 346.6	3 viol.	✓ Clean	`CCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)O[P…`
FLC RCSB PDB	6HXK	P53396	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
LBG RCSB PDB	6O0H	P53396	453.9 Da LogP 4.58 TPSA 92.7	✓ Ro5	✓ Clean	`COC(=O)c1cc(c(c(c1)Cl)O)S(=O)(=O)Nc2cc(c(cc2F)F…`
OAA RCSB PDB	6UV5	P53396	131.1 Da LogP -2.22 TPSA 94.5	✓ Ro5	✓ Clean	`C(C(=O)C(=O)O)C(=O)[O-]`
Q5B RCSB PDB	6Z2H	P53396	941.6 Da LogP -2.65 TPSA 458.5	3 viol.	✓ Clean	`CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([…`
SIN RCSB PDB	5CAE	O19069	118.1 Da LogP -0.06 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)O`
TLA RCSB PDB	3PFF	P53396	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@@H]([C@H](C(=O)O)O)(C(=O)O)O`
TUY RCSB PDB	6WCV	P53597	899.6 Da LogP -3.53 TPSA 441.4	3 viol.	✓ Clean	`CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([…`
Y2A RCSB PDB	7LIW	P53396	272.1 Da LogP -1.70 TPSA 178.7	✓ Ro5	✓ Clean	`C(C(=O)O)[C@](CC(=O)OP(=O)(O)O)(C(=O)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
CHEMBL399379 ChEMBL	P53396	6.89 ~128.8 nM	424.3 Da LogP 5.18 TPSA 75.6	1 viol.	Alert	`COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1O`
CHEMBL400743 ChEMBL	P53396	6.72 ~190.5 nM	546.5 Da LogP 8.50 TPSA 66.4	2 viol.	Alert	`O=S(=O)(Nc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc…`
CHEMBL5740498 ChEMBL	P53396	6.56 ~275.4 nM	456.9 Da LogP 5.18 TPSA 101.7	1 viol.	✓ Clean	`COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(-c2ncco2)cc…`
CHEMBL5751874 ChEMBL	P53396	6.56 ~275.4 nM	468.8 Da LogP 5.28 TPSA 75.6	1 viol.	Alert	`COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(Cl)cc(Br)c1O`
CHEMBL5758375 ChEMBL	P53396	6.56 ~275.4 nM	541.0 Da LogP 5.95 TPSA 86.7	2 viol.	✓ Clean	`O=C(c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)…`
CHEMBL5763642 ChEMBL	P53396	6.56 ~275.4 nM	412.3 Da LogP 5.31 TPSA 66.4	1 viol.	Alert	`O=S(=O)(Nc1cc(-c2ccccc2)ccc1F)c1cc(Cl)cc(Cl)c1O`
CHEMBL5767000 ChEMBL	P53396	6.56 ~275.4 nM	409.8 Da LogP 5.10 TPSA 66.4	1 viol.	✓ Clean	`Cc1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2…`
CHEMBL5767187 ChEMBL	P53396	6.56 ~275.4 nM	495.9 Da LogP 5.70 TPSA 103.7	1 viol.	✓ Clean	`O=C(O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3cc4ccccc4…`
CHEMBL5773846 ChEMBL	P53396	6.56 ~275.4 nM	455.9 Da LogP 4.62 TPSA 104.5	✓ Ro5	✓ Clean	`Cn1ccnc1-c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3…`
CHEMBL5784569 ChEMBL	P53396	6.56 ~275.4 nM	456.7 Da LogP 5.42 TPSA 66.4	1 viol.	Alert	`O=S(=O)(Nc1cc(-c2ccccc2)ccc1F)c1cc(Cl)cc(Br)c1O`
CHEMBL5786824 ChEMBL	P53396	6.56 ~275.4 nM	456.7 Da LogP 5.42 TPSA 66.4	1 viol.	Alert	`O=S(=O)(Nc1cc(-c2ccccc2)ccc1F)c1cc(Br)cc(Cl)c1O`
CHEMBL5787145 ChEMBL	P53396	6.56 ~275.4 nM	461.9 Da LogP 3.89 TPSA 99.6	✓ Ro5	✓ Clean	`O=C(c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccn3)ccc2…`
CHEMBL5798977 ChEMBL	P53396	6.56 ~275.4 nM	491.9 Da LogP 5.05 TPSA 98.8	1 viol.	✓ Clean	`CCC(=O)Oc1c(Cl)cc(C(=O)OC)cc1S(=O)(=O)Nc1cc(-c2…`
CHEMBL5808222 ChEMBL	P53396	6.56 ~275.4 nM	377.8 Da LogP 2.91 TPSA 92.7	✓ Ro5	✓ Clean	`COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2ccc(F)cc2F)c1`
CHEMBL5817088 ChEMBL	P53396	6.56 ~275.4 nM	377.8 Da LogP 4.65 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(Nc1cc(-c2ccccc2)ccc1F)c1cccc(Cl)c1O`
CHEMBL5822273 ChEMBL	P53396	6.56 ~275.4 nM	438.3 Da LogP 5.48 TPSA 75.6	1 viol.	✓ Clean	`COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1c(C)c(Cl)cc(Cl…`
CHEMBL5828167 ChEMBL	P53396	6.56 ~275.4 nM	468.3 Da LogP 4.63 TPSA 112.9	✓ Ro5	Alert	`O=C(O)COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(Cl)cc…`
CHEMBL5832161 ChEMBL	P53396	6.56 ~275.4 nM	446.9 Da LogP 3.88 TPSA 104.7	✓ Ro5	✓ Clean	`CNC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c…`
CHEMBL5845981 ChEMBL	P53396	6.56 ~275.4 nM	439.9 Da LogP 4.94 TPSA 75.6	✓ Ro5	✓ Clean	`COCc1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)c…`
CHEMBL5863051 ChEMBL	P53396	6.56 ~275.4 nM	505.0 Da LogP 4.51 TPSA 95.9	1 viol.	✓ Clean	`CO[C@@H]1CCN(C(=O)c2cc(Cl)c(O)c(S(=O)(=O)Nc3cc(…`
CHEMBL5873494 ChEMBL	P53396	6.56 ~275.4 nM	466.3 Da LogP 5.56 TPSA 92.7	1 viol.	✓ Clean	`CCOc1c(Cl)cc(Cl)cc1S(=O)(=O)Nc1cc(-c2ccccc2)ccc…`
CHEMBL5892723 ChEMBL	P53396	6.56 ~275.4 nM	452.3 Da LogP 5.17 TPSA 92.7	1 viol.	✓ Clean	`COc1c(Cl)cc(Cl)cc1S(=O)(=O)Nc1cc(-c2ccccc2)ccc1…`
CHEMBL5892768 ChEMBL	P53396	6.56 ~275.4 nM	478.3 Da LogP 6.07 TPSA 75.6	1 viol.	Alert	`O=S(=O)(Nc1cc(-c2ccccc2)ccc1OC(F)(F)F)c1cc(Cl)c…`
CHEMBL5901159 ChEMBL	P53396	6.56 ~275.4 nM	473.9 Da LogP 4.20 TPSA 100.5	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc…`
CHEMBL5901776 ChEMBL	P53396	6.56 ~275.4 nM	430.3 Da LogP 5.24 TPSA 75.6	1 viol.	Alert	`COc1ccc(-c2cccs2)cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1O`
CHEMBL5918706 ChEMBL	P53396	6.56 ~275.4 nM	479.9 Da LogP 4.03 TPSA 99.6	✓ Ro5	✓ Clean	`O=C(c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3cccnc3)c(F)…`
CHEMBL5923465 ChEMBL	P53396	6.56 ~275.4 nM	440.3 Da LogP 5.30 TPSA 83.5	1 viol.	✓ Clean	`O=C(O)c1cc(F)c(-c2ccccc2)cc1NS(=O)(=O)c1cc(Cl)c…`
CHEMBL5933178 ChEMBL	P53396	6.56 ~275.4 nM	451.9 Da LogP 2.41 TPSA 117.4	✓ Ro5	✓ Clean	`O=C(c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-n3nccn3)ccc2F…`
CHEMBL5954737 ChEMBL	P53396	6.56 ~275.4 nM	448.9 Da LogP 3.70 TPSA 114.8	✓ Ro5	✓ Clean	`COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3cccnc3)c…`
CHEMBL5954786 ChEMBL	P53396	6.56 ~275.4 nM	439.8 Da LogP 4.49 TPSA 103.7	✓ Ro5	✓ Clean	`O=C(O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(…`
CHEMBL5958556 ChEMBL	P53396	6.56 ~275.4 nM	470.0 Da LogP 4.92 TPSA 93.5	✓ Ro5	✓ Clean	`COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(-c2nccn2C)c…`
CHEMBL5961584 ChEMBL	P53396	6.56 ~275.4 nM	452.9 Da LogP 4.15 TPSA 95.5	✓ Ro5	✓ Clean	`CNC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c…`
CHEMBL5962098 ChEMBL	P53396	6.56 ~275.4 nM	549.0 Da LogP 5.49 TPSA 92.8	2 viol.	✓ Clean	`CC(C)C(=O)Oc1c(Cl)cc(C(=O)N2CCC2)cc1S(=O)(=O)Nc…`
CHEMBL5962452 ChEMBL	P53396	6.56 ~275.4 nM	414.9 Da LogP 4.39 TPSA 99.4	✓ Ro5	✓ Clean	`COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(C#N)cc(Cl)c…`
CHEMBL5962773 ChEMBL	P53396	6.56 ~275.4 nM	468.8 Da LogP 5.28 TPSA 75.6	1 viol.	Alert	`COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(Br)cc(Cl)c1O`
CHEMBL5965601 ChEMBL	P53396	6.56 ~275.4 nM	460.9 Da LogP 4.22 TPSA 95.9	✓ Ro5	✓ Clean	`COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(C(=O)N(C)C)…`
CHEMBL5969689 ChEMBL	P53396	6.56 ~275.4 nM	378.8 Da LogP 3.64 TPSA 79.0	✓ Ro5	✓ Clean	`O=c1[nH]cc(Cl)cc1S(=O)(=O)Nc1cc(-c2ccccc2)ccc1F`
CHEMBL5971206 ChEMBL	P53396	6.56 ~275.4 nM	561.9 Da LogP 6.46 TPSA 112.9	2 viol.	✓ Clean	`O=C(O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3cc4ccccc4…`
CHEMBL5974091 ChEMBL	P53396	6.56 ~275.4 nM	442.9 Da LogP 3.85 TPSA 86.7	✓ Ro5	✓ Clean	`O=C(c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(C3CC3)c(F)cc2F…`
CHEMBL5988531 ChEMBL	P53396	6.56 ~275.4 nM	432.9 Da LogP 3.62 TPSA 118.7	✓ Ro5	✓ Clean	`COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(C(N)=O)cc(C…`
CHEMBL5999264 ChEMBL	P53396	6.56 ~275.4 nM	460.9 Da LogP 3.80 TPSA 86.7	✓ Ro5	✓ Clean	`O=C(c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(C3CC3)c(F)cc2F…`
CHEMBL6000371 ChEMBL	P53396	6.56 ~275.4 nM	523.0 Da LogP 4.65 TPSA 95.9	1 viol.	✓ Clean	`CO[C@@H]1CCN(C(=O)c2cc(Cl)c(O)c(S(=O)(=O)Nc3cc(…`
CHEMBL6001826 ChEMBL	P53396	6.56 ~275.4 nM	413.8 Da LogP 4.93 TPSA 66.4	✓ Ro5	Alert	`O=S(=O)(Nc1cc(-c2ccccc2)c(F)cc1F)c1cc(F)cc(Cl)c…`
CHEMBL6007053 ChEMBL	P53396	6.56 ~275.4 nM	467.3 Da LogP 4.67 TPSA 109.5	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cc(Br)cc(S(=O)(=O)Nc2cc(-c3ccccc3…`
CHEMBL6015133 ChEMBL	P53396	6.56 ~275.4 nM	461.9 Da LogP 3.89 TPSA 99.6	✓ Ro5	✓ Clean	`O=C(c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)ncc2…`
CHEMBL6034869 ChEMBL	P53396	6.56 ~275.4 nM	442.3 Da LogP 5.31 TPSA 75.6	1 viol.	Alert	`COc1ccc(-c2ccc(F)cc2)cc1NS(=O)(=O)c1cc(Cl)cc(Cl…`
CHEMBL6037631 ChEMBL	P53396	6.56 ~275.4 nM	536.0 Da LogP 3.75 TPSA 115.8	1 viol.	✓ Clean	`CC(=O)NC1CN(C(=O)c2cc(Cl)c(O)c(S(=O)(=O)Nc3cc(-…`
CHEMBL6040194 ChEMBL	P53396	6.56 ~275.4 nM	507.0 Da LogP 5.42 TPSA 86.7	2 viol.	✓ Clean	`O=C(c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)…`
CHEMBL6046420 ChEMBL	P53396	6.56 ~275.4 nM	549.0 Da LogP 6.77 TPSA 85.4	2 viol.	✓ Clean	`CC(C)C(=O)Oc1c(Cl)cc(-c2cncs2)cc1S(=O)(=O)Nc1cc…`
CHEMBL6046481 ChEMBL	P53396	6.56 ~275.4 nM	425.8 Da LogP 4.28 TPSA 86.6	✓ Ro5	✓ Clean	`O=S(=O)(Nc1cc(-c2ccccc2)c(F)cc1F)c1cc(CO)cc(Cl)…`
CHEMBL6060170 ChEMBL	P53396	6.56 ~275.4 nM	396.8 Da LogP 3.77 TPSA 79.0	✓ Ro5	✓ Clean	`O=c1[nH]cc(Cl)cc1S(=O)(=O)Nc1cc(-c2ccccc2)c(F)c…`
CHEMBL6060515 ChEMBL	P53396	6.56 ~275.4 nM	485.9 Da LogP 5.53 TPSA 92.7	1 viol.	✓ Clean	`COc1c(Cl)cc(C(F)(F)F)cc1S(=O)(=O)Nc1cc(-c2ccccc…`
CHEMBL250942 ChEMBL	P53396	6.47 ~338.8 nM	478.4 Da LogP 5.37 TPSA 92.7	1 viol.	Alert	`O=C(OC/C=C\c1ccccc1)c1ccccc1NS(=O)(=O)c1cc(Cl)c…`
CHEMBL250941 ChEMBL	P53396	6.43 ~371.5 nM	500.4 Da LogP 6.12 TPSA 92.7	2 viol.	Alert	`CC1CCC(C(C)C)C(OC(=O)c2ccccc2NS(=O)(=O)c2cc(Cl)…`
CHEMBL2165261 ChEMBL	P16638	6.16 ~691.8 nM	228.1 Da LogP -1.00 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)C[C@](O)(C(=O)O)C(F)(F)C(=O)O`
CHEMBL2165262 ChEMBL	P53396	6.16 ~691.8 nM	228.1 Da LogP -1.00 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)C[C@@](O)(C(=O)O)C(F)(F)C(=O)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
ZINC1848349752 ZINC	1.000	453.9 Da LogP 4.58 TPSA 92.7	✓ Ro5	✓ Clean	`COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c…`
ZINC1532902 ZINC	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106 ZINC	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC12359024 ZINC	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC13533920 ZINC	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC1532740 ZINC	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC1549593 ZINC	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC2013424 ZINC	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC3581021 ZINC	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC3860635 ZINC	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O`
ZINC5783661 ZINC	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC6072527 ZINC	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC14246906 ZINC	0.667	385.3 Da LogP 2.34 TPSA 98.8	✓ Ro5	✓ Clean	`COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2ccc(F)cc2F)c1`
ZINC3593496 ZINC	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC3593497 ZINC	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC78241800 ZINC	0.640	382.2 Da LogP 3.77 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(Cl)c(Cl)c(S(=O)(=O)Nc2ccc(F)cc2F)c1`
ZINC2325817121 ZINC	0.638	359.8 Da LogP 4.51 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(Nc1ccccc1-c1ccccc1)c1cccc(Cl)c1O`
ZINC583062957 ZINC	0.630	317.7 Da LogP 2.69 TPSA 86.6	✓ Ro5	✓ Clean	`O=S(=O)(Nc1cccc(O)c1F)c1cccc(Cl)c1O`
ZINC14686440 ZINC	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=O…`
ZINC14686442 ZINC	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@](O)(CC(=O…`
ZINC14686444 ZINC	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=…`
ZINC33047688 ZINC	0.625	364.2 Da LogP 3.63 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(F)ccc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1`
ZINC75106923 ZINC	0.623	359.8 Da LogP 2.77 TPSA 92.7	✓ Ro5	✓ Clean	`COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(F)ccc2O)c1`
ZINC72277399 ZINC	0.620	363.3 Da LogP 2.83 TPSA 72.5	✓ Ro5	✓ Clean	`COC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2F)c(F)cc1F`
ZINC3860440 ZINC	0.615	258.4 Da LogP 3.84 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCC(=O)O`
ZINC71914662 ZINC	0.615	343.3 Da LogP 2.26 TPSA 92.7	✓ Ro5	✓ Clean	`COC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2F)c(O)c1`
ZINC549722993 ZINC	0.609	336.2 Da LogP 3.64 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(Nc1cccc(Cl)c1F)c1cccc(Cl)c1O`
ZINC13341472 ZINC	0.608	347.7 Da LogP 3.12 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2F)c1`
ZINC6590759 ZINC	0.608	327.3 Da LogP 2.55 TPSA 72.5	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1S(=O)(=O)Nc1ccc(F)cc1F`
ZINC24257241 ZINC	0.596	327.3 Da LogP 2.55 TPSA 72.5	✓ Ro5	✓ Clean	`COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2F)c1`
ZINC392926153 ZINC	0.596	418.3 Da LogP 4.93 TPSA 55.4	✓ Ro5	✓ Clean	`COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(-c2ccccc2)cc1`
ZINC13263428 ZINC	0.596	311.7 Da LogP 2.84 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(Cl)ccc1NS(=O)(=O)c1ccccc1`
ZINC328593901 ZINC	0.593	422.7 Da LogP 3.83 TPSA 72.5	✓ Ro5	✓ Clean	`COC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Br)c(F)c1`
ZINC95349109 ZINC	0.592	336.2 Da LogP 3.64 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(Nc1cc(Cl)ccc1O)c1cccc(Cl)c1F`
ZINC1560405156 ZINC	0.588	208.1 Da LogP -1.79 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)/C(O)=C(\O)[C@H](O)[C@H](O)C(=O)O`
ZINC1560405157 ZINC	0.588	208.1 Da LogP -1.79 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)/C(O)=C(/O)[C@H](O)[C@H](O)C(=O)O`
ZINC2857670 ZINC	0.588	358.2 Da LogP 2.96 TPSA 75.6	✓ Ro5	✓ Clean	`COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1O`
ZINC6706921 ZINC	0.588	313.8 Da LogP 2.86 TPSA 75.6	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1O`
ZINC7057200 ZINC	0.588	371.4 Da LogP 3.99 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(S(=O)(=O)Nc2ccccc2-c2ccccc2)ccc1F`
ZINC12981536 ZINC	0.586	403.4 Da LogP 4.22 TPSA 72.5	✓ Ro5	✓ Clean	`COC(=O)c1cc(NS(=O)(=O)c2ccccc2-c2ccccc2)c(F)cc1F`
ZINC180260 ZINC	0.585	333.3 Da LogP 2.61 TPSA 72.5	✓ Ro5	✓ Clean	`COC(=O)c1sccc1S(=O)(=O)Nc1ccc(F)cc1F`
ZINC13831815 ZINC	0.583	276.4 Da LogP 4.01 TPSA 46.5	✓ Ro5	✓ Clean	`CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1O`
ZINC2060 ZINC	0.583	276.4 Da LogP 4.01 TPSA 46.5	✓ Ro5	✓ Clean	`CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1O`
ZINC2584369 ZINC	0.583	276.4 Da LogP 4.01 TPSA 46.5	✓ Ro5	✓ Clean	`CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccccc1O`
ZINC3875616 ZINC	0.583	276.4 Da LogP 4.01 TPSA 46.5	✓ Ro5	✓ Clean	`CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1O`
ZINC3875617 ZINC	0.583	276.4 Da LogP 4.01 TPSA 46.5	✓ Ro5	✓ Clean	`CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccccc1O`
ZINC5127049 ZINC	0.583	299.8 Da LogP 3.59 TPSA 46.2	✓ Ro5	✓ Clean	`Cc1ccc(F)c(NS(=O)(=O)c2ccccc2Cl)c1`
ZINC8602756 ZINC	0.583	276.4 Da LogP 4.01 TPSA 46.5	✓ Ro5	✓ Clean	`CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccccc1O`
ZINC58357644 ZINC	0.580	364.2 Da LogP 3.63 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(O)c1c(F)cccc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1`
ZINC95982806 ZINC	0.580	354.2 Da LogP 3.78 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(Nc1cc(Cl)cc(Cl)c1O)c1cccc(F)c1F`

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.