Protein profile

PA1589

succinyl-CoA ligase subunit alpha

Genome: NC_002516.2

Gene: PA1589 sucD Structure source: AlphaFold UniProt Q51567

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Amino acids 295

Annotations 10

Features 30

PDB binders 12

Druggability 0.846

Overview

Basic information about this protein and its source genome.

Accession: PA1589
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1589 sucD
Status: annotated
Amino acids: 295
Structure source: AlphaFold

6.2.1.5

GO:0042709 A heterodimeric enzyme complex, usually composed of an alpha and beta chain. Functions in the TCA cycle, hydrolyzing succinyl-CoA into succinate and CoA, thereby forming ATP or GTP. 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:0004550 Catalysis of the reaction: ATP + nucleoside diphosphate = ADP + nucleoside triphosphate. 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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 68.707
Human E-value: 2.31e-63
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Cytoplasmic

Selected Druggability evidence

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.846

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 9 GO

Enzyme Commission (EC)

6.2.1.5

Gene Ontology (GO)

GO:0042709 A heterodimeric enzyme complex, usually composed of an alpha and beta chain. Functions in the TCA cycle, hydrolyzing succinyl-CoA into succinate and CoA, thereby forming ATP or GTP.
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:0004550 Catalysis of the reaction: ATP + nucleoside diphosphate = ADP + nucleoside triphosphate.
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:0009142 The chemical reactions and pathways resulting in the formation of a nucleoside triphosphate, a compound consisting of a nucleobase linked to a deoxyribose or ribose sugar esterified with triphosphate on the sugar.
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.
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.

Sequence Features

Domain/signature hits from InterPro and related databases.

30 records

Show feature table

Start	End	DB	Term	Name
3	287	PANTHER	PTHR11117	SUCCINYL-COA LIGASE SUBUNIT ALPHA
6	99	Pfam	PF02629	CoA binding domain
6	99	InterPro	IPR003781	CoA-binding
1	290	PIRSF	PIRSF001553	SucCS_alpha
1	290	InterPro	IPR005810	Succinyl-CoA ligase, alpha subunit
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
120	290	FunFam	G3DSA:3.40.50.261:FF:000002	Succinate--CoA ligase [ADP-forming] subunit alpha
1	120	FunFam	G3DSA:3.40.50.720:FF:000002	Succinate--CoA ligase [ADP-forming] subunit alpha
120	293	Gene3D	G3DSA:3.40.50.261	-
120	293	InterPro	IPR016102	Succinyl-CoA synthetase-like
151	270	Pfam	PF00549	CoA-ligase
151	270	InterPro	IPR005811	ATP-citrate lyase/succinyl-CoA ligase
1	288	Hamap	MF_01988	Succinate--CoA ligase [ADP-forming] subunit alpha [sucD].
1	288	InterPro	IPR005810	Succinyl-CoA ligase, alpha subunit
1	122	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
1	122	InterPro	IPR036291	NAD(P)-binding domain superfamily
123	289	SUPERFAMILY	SSF52210	Succinyl-CoA synthetase domains
123	289	InterPro	IPR016102	Succinyl-CoA synthetase-like
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
4	100	SMART	SM00881	CoA_binding_2
4	100	InterPro	IPR003781	CoA-binding
1	119	Gene3D	G3DSA:3.40.50.720	-
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
4	287	NCBIfam	TIGR01019	succinate--CoA ligase subunit alpha
4	287	InterPro	IPR005810	Succinyl-CoA ligase, alpha subunit

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

Loading 3D structure...

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Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA1589	AlphaFold	—	—	full sequence	—	Viewing

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
5				0.846
4				0.241

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

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, 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	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	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	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	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	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	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	6UV5	P53396	131.1 Da LogP -2.22 TPSA 94.5	✓ Ro5	✓ Clean	`C(C(=O)C(=O)O)C(=O)[O-]`
Q5B	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	5CAE	O19069	118.1 Da LogP -0.06 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)O`
TLA	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	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	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	P53396	6.89	424.3 Da LogP 5.18 TPSA 75.6	1 viol.	Alert	`COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1O`
CHEMBL400743	P53396	6.72	546.5 Da LogP 8.50 TPSA 66.4	2 viol.	Alert	`O=S(=O)(Nc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc…`
CHEMBL5740498	P53396	6.56	456.9 Da LogP 5.18 TPSA 101.7	1 viol.	✓ Clean	`COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(-c2ncco2)cc…`
CHEMBL5751874	P53396	6.56	468.8 Da LogP 5.28 TPSA 75.6	1 viol.	Alert	`COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(Cl)cc(Br)c1O`
CHEMBL5758375	P53396	6.56	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	P53396	6.56	412.3 Da LogP 5.31 TPSA 66.4	1 viol.	Alert	`O=S(=O)(Nc1cc(-c2ccccc2)ccc1F)c1cc(Cl)cc(Cl)c1O`
CHEMBL5767000	P53396	6.56	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	P53396	6.56	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	P53396	6.56	455.9 Da LogP 4.62 TPSA 104.5	✓ Ro5	✓ Clean	`Cn1ccnc1-c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3…`
CHEMBL5784569	P53396	6.56	456.7 Da LogP 5.42 TPSA 66.4	1 viol.	Alert	`O=S(=O)(Nc1cc(-c2ccccc2)ccc1F)c1cc(Cl)cc(Br)c1O`
CHEMBL5786824	P53396	6.56	456.7 Da LogP 5.42 TPSA 66.4	1 viol.	Alert	`O=S(=O)(Nc1cc(-c2ccccc2)ccc1F)c1cc(Br)cc(Cl)c1O`
CHEMBL5787145	P53396	6.56	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	P53396	6.56	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	P53396	6.56	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	P53396	6.56	377.8 Da LogP 4.65 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(Nc1cc(-c2ccccc2)ccc1F)c1cccc(Cl)c1O`
CHEMBL5822273	P53396	6.56	438.3 Da LogP 5.48 TPSA 75.6	1 viol.	✓ Clean	`COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1c(C)c(Cl)cc(Cl…`
CHEMBL5828167	P53396	6.56	468.3 Da LogP 4.63 TPSA 112.9	✓ Ro5	Alert	`O=C(O)COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(Cl)cc…`
CHEMBL5832161	P53396	6.56	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	P53396	6.56	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	P53396	6.56	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	P53396	6.56	466.3 Da LogP 5.56 TPSA 92.7	1 viol.	✓ Clean	`CCOc1c(Cl)cc(Cl)cc1S(=O)(=O)Nc1cc(-c2ccccc2)ccc…`
CHEMBL5892723	P53396	6.56	452.3 Da LogP 5.17 TPSA 92.7	1 viol.	✓ Clean	`COc1c(Cl)cc(Cl)cc1S(=O)(=O)Nc1cc(-c2ccccc2)ccc1…`
CHEMBL5892768	P53396	6.56	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	P53396	6.56	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	P53396	6.56	430.3 Da LogP 5.24 TPSA 75.6	1 viol.	Alert	`COc1ccc(-c2cccs2)cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1O`
CHEMBL5918706	P53396	6.56	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	P53396	6.56	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	P53396	6.56	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	P53396	6.56	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	P53396	6.56	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	P53396	6.56	470.0 Da LogP 4.92 TPSA 93.5	✓ Ro5	✓ Clean	`COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(-c2nccn2C)c…`
CHEMBL5961584	P53396	6.56	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	P53396	6.56	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	P53396	6.56	414.9 Da LogP 4.39 TPSA 99.4	✓ Ro5	✓ Clean	`COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(C#N)cc(Cl)c…`
CHEMBL5962773	P53396	6.56	468.8 Da LogP 5.28 TPSA 75.6	1 viol.	Alert	`COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(Br)cc(Cl)c1O`
CHEMBL5965601	P53396	6.56	460.9 Da LogP 4.22 TPSA 95.9	✓ Ro5	✓ Clean	`COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(C(=O)N(C)C)…`
CHEMBL5969689	P53396	6.56	378.8 Da LogP 3.64 TPSA 79.0	✓ Ro5	✓ Clean	`O=c1[nH]cc(Cl)cc1S(=O)(=O)Nc1cc(-c2ccccc2)ccc1F`
CHEMBL5971206	P53396	6.56	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	P53396	6.56	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	P53396	6.56	432.9 Da LogP 3.62 TPSA 118.7	✓ Ro5	✓ Clean	`COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(C(N)=O)cc(C…`
CHEMBL5999264	P53396	6.56	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	P53396	6.56	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	P53396	6.56	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	P53396	6.56	467.3 Da LogP 4.67 TPSA 109.5	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cc(Br)cc(S(=O)(=O)Nc2cc(-c3ccccc3…`
CHEMBL6015133	P53396	6.56	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	P53396	6.56	442.3 Da LogP 5.31 TPSA 75.6	1 viol.	Alert	`COc1ccc(-c2ccc(F)cc2)cc1NS(=O)(=O)c1cc(Cl)cc(Cl…`
CHEMBL6037631	P53396	6.56	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	P53396	6.56	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	P53396	6.56	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	P53396	6.56	425.8 Da LogP 4.28 TPSA 86.6	✓ Ro5	✓ Clean	`O=S(=O)(Nc1cc(-c2ccccc2)c(F)cc1F)c1cc(CO)cc(Cl)…`
CHEMBL6060170	P53396	6.56	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	P53396	6.56	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	P53396	6.47	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	P53396	6.43	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	P16638	6.16	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	P53396	6.16	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	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	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	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	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	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	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	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	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	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	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	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	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	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	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	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	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	0.638	359.8 Da LogP 4.51 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(Nc1ccccc1-c1ccccc1)c1cccc(Cl)c1O`
ZINC583062957	0.630	317.7 Da LogP 2.69 TPSA 86.6	✓ Ro5	✓ Clean	`O=S(=O)(Nc1cccc(O)c1F)c1cccc(Cl)c1O`
ZINC14686440	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	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	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	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	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	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	0.615	258.4 Da LogP 3.84 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCC(=O)O`
ZINC71914662	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	0.609	336.2 Da LogP 3.64 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(Nc1cccc(Cl)c1F)c1cccc(Cl)c1O`
ZINC13341472	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	0.608	327.3 Da LogP 2.55 TPSA 72.5	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1S(=O)(=O)Nc1ccc(F)cc1F`
ZINC24257241	0.596	327.3 Da LogP 2.55 TPSA 72.5	✓ Ro5	✓ Clean	`COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2F)c1`
ZINC392926153	0.596	418.3 Da LogP 4.93 TPSA 55.4	✓ Ro5	✓ Clean	`COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(-c2ccccc2)cc1`
ZINC13263428	0.596	311.7 Da LogP 2.84 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(Cl)ccc1NS(=O)(=O)c1ccccc1`
ZINC328593901	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	0.592	336.2 Da LogP 3.64 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(Nc1cc(Cl)ccc1O)c1cccc(Cl)c1F`
ZINC1560405156	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	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	0.588	358.2 Da LogP 2.96 TPSA 75.6	✓ Ro5	✓ Clean	`COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1O`
ZINC6706921	0.588	313.8 Da LogP 2.86 TPSA 75.6	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1O`
ZINC7057200	0.588	371.4 Da LogP 3.99 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(S(=O)(=O)Nc2ccccc2-c2ccccc2)ccc1F`
ZINC12981536	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	0.585	333.3 Da LogP 2.61 TPSA 72.5	✓ Ro5	✓ Clean	`COC(=O)c1sccc1S(=O)(=O)Nc1ccc(F)cc1F`
ZINC13831815	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	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	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	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	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	0.583	299.8 Da LogP 3.59 TPSA 46.2	✓ Ro5	✓ Clean	`Cc1ccc(F)c(NS(=O)(=O)c2ccccc2Cl)c1`
ZINC8602756	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	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	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.