Protein profile

PA1183

C4-dicarboxylate transport protein

Genome: NC_002516.2

Gene: dctA2 dctA PA1183 Structure source: AlphaFold UniProt Q9I4F5

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Amino acids 436

Annotations 9

Features 45

PDB binders 11

Druggability 0.913

Overview

Basic information about this protein and its source genome.

Accession: PA1183
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: dctA2 dctA PA1183
Status: annotated
Amino acids: 436
Structure source: AlphaFold

GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins. GO:0015138 Enables the transfer of fumarate from one side of a membrane to the other. Fumarate is a key intermediate in metabolism and is formed in the TCA cycle from succinate and converted into malate. GO:0015366 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: malate(out) + H+(out) = malate(in) + H+(in). GO:0015141 Enables the transfer of succinate, the dianion of ethane dicarboxylic acid, from one side of a membrane to the other. GO:0015740 The directed movement of a C4-dicarboxylate into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. A C4-dicarboxylate is the anion of a dicarboxylic acid that contains four carbon atoms. GO:0006835 The directed movement of dicarboxylic acids into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 30.827
Human E-value: 1.24e-14
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: CytoplasmicMembrane

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 0.913

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

9 GO

Gene Ontology (GO)

GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0015138 Enables the transfer of fumarate from one side of a membrane to the other. Fumarate is a key intermediate in metabolism and is formed in the TCA cycle from succinate and converted into malate.
GO:0015366 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: malate(out) + H+(out) = malate(in) + H+(in).
GO:0015141 Enables the transfer of succinate, the dianion of ethane dicarboxylic acid, from one side of a membrane to the other.
GO:0015740 The directed movement of a C4-dicarboxylate into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. A C4-dicarboxylate is the anion of a dicarboxylic acid that contains four carbon atoms.
GO:0006835 The directed movement of dicarboxylic acids into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.
GO:0070778 The directed movement of L-aspartate across a membrane by means of some agent such as a transporter or a pore.
GO:0015293 Enables the active transport of a solute across a membrane by a mechanism whereby two or more species are transported together in the same direction in a tightly coupled process not directly linked to a form of energy other than chemiosmotic energy.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.

Sequence Features

Domain/signature hits from InterPro and related databases.

45 records

Show feature table

Start	End	DB	Term	Name
3	429	Hamap	MF_01300	C4-dicarboxylate transport protein [dctA].
3	429	InterPro	IPR023954	C4-dicarboxylate transport protein
346	350	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
166	184	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
10	402	Pfam	PF00375	Sodium:dicarboxylate symporter family
10	402	InterPro	IPR001991	Sodium:dicarboxylate symporter
296	319	ProSitePatterns	PS00714	Sodium:dicarboxylate symporter family signature 2.
296	319	InterPro	IPR018107	Sodium:dicarboxylate symporter, conserved site
220	243	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
185	214	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
351	374	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
9	28	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
327	345	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	408	FunFam	G3DSA:1.10.3860.10:FF:000001	C4-dicarboxylate transport protein
9	28	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	408	Gene3D	G3DSA:1.10.3860.10	Sodium:dicarboxylate symporter
1	408	InterPro	IPR036458	Sodium:dicarboxylate symporter superfamily
327	349	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
29	47	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
215	219	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	8	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
226	248	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
290	312	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
6	414	PANTHER	PTHR42865	PROTON/GLUTAMATE-ASPARTATE SYMPORTER
6	414	InterPro	IPR001991	Sodium:dicarboxylate symporter
375	436	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
354	376	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
244	326	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
141	163	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
189	211	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
67	77	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
78	100	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
48	66	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
10	402	SUPERFAMILY	SSF118215	Proton glutamate symport protein
10	402	InterPro	IPR036458	Sodium:dicarboxylate symporter superfamily
78	100	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
293	319	PRINTS	PR00173	Glutamate-aspartate symporter signature
146	168	PRINTS	PR00173	Glutamate-aspartate symporter signature
328	347	PRINTS	PR00173	Glutamate-aspartate symporter signature
193	212	PRINTS	PR00173	Glutamate-aspartate symporter signature
8	28	PRINTS	PR00173	Glutamate-aspartate symporter signature
75	100	PRINTS	PR00173	Glutamate-aspartate symporter signature
48	65	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
142	165	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
101	141	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.

3D Structure

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

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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 PA1183	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
3				0.913
10				0.541
9				0.511
12				0.321

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.

122 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
6OU	6UWL	O59010	718.0 Da LogP 11.05 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=…`
6Z6	5LLM	P43003	422.5 Da LogP 5.06 TPSA 85.3	1 viol.	✓ Clean	`COc1ccc(cc1)C2C(=C(OC3=C2C(=O)CC(C3)c4cccc5c4cc…`
7O9	5MJU	P43003	426.3 Da LogP 2.34 TPSA 138.9	✓ Ro5	✓ Clean	`c1cc(cc(c1)NC(=O)c2ccc(cc2)C(F)(F)F)CO[C@@H]([C…`
BCS	6BAV	O59010	211.3 Da LogP 1.33 TPSA 63.3	✓ Ro5	✓ Clean	`c1ccc(cc1)CSC[C@@H](C(=O)O)N`
DAS	6R7R	Q5JID0	133.1 Da LogP -1.13 TPSA 100.6	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)N)C(=O)O`
DMU	5E9S	Q5JID0	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C…`
PLM	2NWL	O59010	256.4 Da LogP 5.55 TPSA 37.3	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)O`
QJW	6ZGB	Q5JID0	284.2 Da LogP -0.02 TPSA 153.0	✓ Ro5	✓ Clean	`c1ccc(c(c1)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O)N(=O…`
QM5	6ZL4	Q5JID0	375.4 Da LogP 1.52 TPSA 143.1	✓ Ro5	✓ Clean	`COc1ccc(cc1)NNc2ccc(cc2)CO[C@@H]([C@@H](C(=O)O)…`
TB1	2NWW	O59010	239.2 Da LogP 0.07 TPSA 109.9	✓ Ro5	✓ Clean	`c1ccc(cc1)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O`
TL	4P1A	O59010	204.4 Da LogP -0.38 TPSA 0.0	✓ Ro5	✓ Clean	`[Tl+]`

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
CHEMBL5571220	P43003	10.70	349.4 Da LogP 1.45 TPSA 63.0	✓ Ro5	✓ Clean	`CN1CCN(C(c2cccnc2)c2nnnn2Cc2ccccc2)CC1`
CHEMBL5567160	P31596	9.30	363.5 Da LogP 1.65 TPSA 63.0	✓ Ro5	✓ Clean	`CN1CCN(C(c2cccnc2)c2nnnn2CCc2ccccc2)CC1`
CHEMBL5563875	P43003	9.22	431.6 Da LogP 3.35 TPSA 63.0	✓ Ro5	✓ Clean	`c1ccc(CCn2nnnc2C(c2cccnc2)N2CCN(C3CCCCC3)CC2)cc1`
CHEMBL4176427	P43003	8.90	454.4 Da LogP 2.66 TPSA 138.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)CCc2ccc(C(F)…`
CHEMBL5593916	P43003	8.80	373.5 Da LogP 1.93 TPSA 73.9	✓ Ro5	✓ Clean	`CN1CCN(C(c2ccc(C#N)cc2)c2nnnn2Cc2ccccc2)CC1`
CHEMBL5572574	P43003	8.74	349.4 Da LogP 1.45 TPSA 63.0	✓ Ro5	✓ Clean	`CN1CCN(C(c2ccccn2)c2nnnn2Cc2ccccc2)CC1`
CHEMBL5564905	P43003	8.70	379.5 Da LogP 1.35 TPSA 83.2	✓ Ro5	✓ Clean	`CN1CCN(C(c2ccc(O)nc2)c2nnnn2CCc2ccccc2)CC1`
CHEMBL5571181	P43003	8.65	349.4 Da LogP 1.45 TPSA 63.0	✓ Ro5	✓ Clean	`CN1CCN(C(c2ccncc2)c2nnnn2Cc2ccccc2)CC1`
CHEMBL5594077	P43003	8.56	381.5 Da LogP 1.79 TPSA 63.0	✓ Ro5	✓ Clean	`CN1CCN(C(c2ccc(F)nc2)c2nnnn2CCc2ccccc2)CC1`
CHEMBL5590998	P43003	8.40	387.5 Da LogP 2.12 TPSA 73.9	✓ Ro5	✓ Clean	`CN1CCN(C(c2ccc(C#N)cc2)c2nnnn2CCc2ccccc2)CC1`
CHEMBL5572226	P43003	8.38	382.9 Da LogP 2.71 TPSA 50.1	✓ Ro5	✓ Clean	`CN1CCN(C(c2ccc(Cl)cc2)c2nnnn2Cc2ccccc2)CC1`
CHEMBL5573416	P43003	8.28	348.5 Da LogP 2.16 TPSA 59.4	✓ Ro5	✓ Clean	`CN1CCN(C(C(=O)NCc2ccccc2)c2ccc(C#N)cc2)CC1`
CHEMBL4173045	P43003	8.21	426.3 Da LogP 2.34 TPSA 138.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2cccc(C(F)(…`
CHEMBL4176482	P43003	7.97	521.3 Da LogP 4.46 TPSA 110.9	1 viol.	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)Nc1ccc(Oc2c…`
CHEMBL4177507	P43003	7.93	402.5 Da LogP 3.19 TPSA 101.7	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)Nc1ccc2c(c1…`
CHEMBL5569996	P31596	7.87	380.5 Da LogP 2.34 TPSA 59.4	✓ Ro5	✓ Clean	`CN1CCN(C(C(=O)NCCc2ccc(F)cc2)c2ccc(C#N)cc2)CC1`
CHEMBL4165811	P43003	7.68	440.4 Da LogP 2.27 TPSA 138.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)Cc2ccc(C(F)(…`
CHEMBL4162363	P43003	7.51	426.3 Da LogP 2.34 TPSA 138.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2ccccc2C(F)…`
CHEMBL5583680	P43003	7.24	356.4 Da LogP 1.87 TPSA 48.5	✓ Ro5	✓ Clean	`CN1CCN(C(C(=O)NCCc2ccc(F)cc2)c2cccnc2)CC1`
CHEMBL2113115	P43003	7.00	314.3 Da LogP 2.14 TPSA 92.4	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)Nc1ccc2c(c1)Cc1cc(F)ccc1-2)C(=O)O`
CHEMBL2113122	P43003	7.00	352.3 Da LogP 3.11 TPSA 92.4	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)Nc1ccc(-c2cccc(C(F)(F)F)c2)cc1)C(…`
CHEMBL5423219	P43003	6.94	388.4 Da LogP 1.33 TPSA 148.2	✓ Ro5	✓ Clean	`COc1ccc(C(=O)Nc2cccc(CO[C@H](C(=O)O)[C@H](N)C(=…`
CHEMBL2113112	P43003	6.89	366.3 Da LogP 3.42 TPSA 92.4	✓ Ro5	✓ Clean	`Cc1cc(NC(=O)C[C@H](N)C(=O)O)ccc1-c1cccc(C(F)(F)…`
CHEMBL1393473	P43003	6.88	422.5 Da LogP 2.27 TPSA 68.5	✓ Ro5	✓ Clean	`COc1ccc(C(c2nnnn2CCc2ccccc2)N2CCN(C)CC2)cc1OC`
CHEMBL2113116	P43003	6.82	330.8 Da LogP 2.65 TPSA 92.4	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)Nc1ccc2c(c1)Cc1cc(Cl)ccc1-2)C(=O)O`
CHEMBL2113111	P43003	6.70	364.8 Da LogP 3.45 TPSA 92.4	✓ Ro5	✓ Clean	`CCc1cc(-c2ccc(F)c(Cl)c2)ccc1NC(=O)C[C@H](N)C(=O…`
CHEMBL2113118	P43003	6.70	365.2 Da LogP 3.31 TPSA 92.4	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)Nc1ccc2c(c1)Cc1c(Cl)cc(Cl)cc1-2)C…`
CHEMBL1628570	P43003	6.52	296.3 Da LogP 2.00 TPSA 92.4	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2)C(=O)O`
CHEMBL2113117	P43003	6.52	375.2 Da LogP 2.76 TPSA 92.4	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)Nc1ccc2c(c1)Cc1cc(Br)ccc1-2)C(=O)O`
CHEMBL424838	P43003	6.52	298.3 Da LogP 2.40 TPSA 92.4	✓ Ro5	✓ Clean	`Cc1cc(-c2ccccc2)ccc1NC(=O)CC(N)C(=O)O`
CHEMBL3960774	P43003	6.50	322.7 Da LogP -0.52 TPSA 146.8	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O`
CHEMBL1259233	P43003	6.47	330.4 Da LogP 3.90 TPSA 76.1	✓ Ro5	✓ Clean	`CC1C(C#N)=C(N)OC2=C1C(=O)CC(c1cccc3ccccc13)C2`
CHEMBL3975687	P43003	6.46	367.2 Da LogP -0.41 TPSA 146.8	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)C(NS(=O)(=O)c1ccc(Br)cc1)C(=O)O`
CHEMBL5573743	P43003	6.46	372.9 Da LogP 2.38 TPSA 48.5	✓ Ro5	✓ Clean	`CN1CCN(C(C(=O)NCCc2ccc(Cl)cc2)c2cccnc2)CC1`
CHEMBL4790691	P43003	6.43	690.6 Da LogP 4.89 TPSA 186.2	1 viol.	✓ Clean	`Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(F)(F)F)cc3)c3ccc(…`
CHEMBL3974720	P43003	6.42	302.3 Da LogP -0.86 TPSA 146.8	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)NC(C(=O)O)[C@H](N)C(=O)O)cc1`
CHEMBL2113113	P43003	6.40	404.7 Da LogP 3.91 TPSA 92.4	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)Nc1ccc(-c2ccc(F)c(Cl)c2)c(C(F)(F)…`
CHEMBL86273	P51907	6.22	250.2 Da LogP -2.94 TPSA 170.2	1 viol.	✓ Clean	`C[C@@H](O)[C@H](N)C(=O)N[C@@](O)(CC(=O)O)C(=O)O`
CHEMBL4164207	P43003	6.21	245.3 Da LogP 0.45 TPSA 109.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCC1CCCCC1)C(=O)O`
CHEMBL2113126	P43003	6.16	367.2 Da LogP 3.71 TPSA 92.4	✓ Ro5	✓ Clean	`Cc1cc(NC(=O)C[C@H](N)C(=O)O)ccc1-c1ccc(Cl)c(Cl)…`
CHEMBL425569	P43003	6.16	341.4 Da LogP 2.69 TPSA 104.9	✓ Ro5	Alert	`CCN1c2ccccc2Oc2ccc(NC(=O)CC(N)C(=O)O)cc21`
CHEMBL4759043	P43003	6.15	628.6 Da LogP 3.93 TPSA 186.2	1 viol.	✓ Clean	`Cc1ccc(S(=O)(=O)n2cc(-c3ccsc3)c3ccc(CO[C@H](C(=…`
CHEMBL5591366	P43003	6.14	335.4 Da LogP 1.11 TPSA 71.8	✓ Ro5	✓ Clean	`c1ccc(Cn2nnnc2C(c2cccnc2)N2CCNCC2)cc1`
CHEMBL5570919	P31596	6.12	324.4 Da LogP 1.69 TPSA 48.5	✓ Ro5	✓ Clean	`CN1CCN(C(C(=O)NCc2ccccc2)c2cccnc2)CC1`
CHEMBL3909952	P43003	6.10	324.3 Da LogP -0.89 TPSA 146.8	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)C(NS(=O)(=O)c1ccc(F)c(F)c1)C(=O)O`
CHEMBL3937517	P43003	6.10	288.3 Da LogP -1.17 TPSA 146.8	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](NS(=O)(=O)c1ccccc1)C(=O)O`
CHEMBL1628669	P43003	6.07	415.2 Da LogP 3.26 TPSA 101.7	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(=O…`
CHEMBL2113120	P43003	6.00	334.3 Da LogP 2.60 TPSA 105.6	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)Nc1ccc2oc3cc(F)c(F)cc3c2c1)C(=O)O`
CHEMBL2113123	P43003	6.00	366.3 Da LogP 3.42 TPSA 92.4	✓ Ro5	✓ Clean	`Cc1cc(-c2cccc(C(F)(F)F)c2)ccc1NC(=O)C[C@H](N)C(…`
CHEMBL4743706	P43003	6.00	622.6 Da LogP 3.87 TPSA 186.2	1 viol.	✓ Clean	`Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3)c3ccc(CO[C@H](C(…`
CHEMBL4159467	P43003	—	203.2 Da LogP -0.72 TPSA 109.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCC1CC1)C(=O)O`
CHEMBL4163105	P43003	—	245.3 Da LogP 0.13 TPSA 109.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1cccs1)C(=O)O`
CHEMBL4163625	P43003	—	259.3 Da LogP 0.84 TPSA 109.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCC1CCCCCC1)C(=O)O`
CHEMBL4165574	P43003	—	231.2 Da LogP 0.06 TPSA 109.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCC1CCCC1)C(=O)O`
CHEMBL4166545	P43003	—	229.2 Da LogP -0.34 TPSA 123.0	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1ccco1)C(=O)O`
CHEMBL4166966	P43003	—	187.2 Da LogP -1.50 TPSA 109.9	✓ Ro5	✓ Clean	`C#CCO[C@H](C(=O)O)[C@H](N)C(=O)O`
CHEMBL4169695	P43003	—	245.3 Da LogP 0.13 TPSA 109.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1ccsc1)C(=O)O`
CHEMBL4173825	P43003	—	217.2 Da LogP -0.33 TPSA 109.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCC1CCC1)C(=O)O`
CHEMBL4177165	P43003	—	229.2 Da LogP -0.34 TPSA 123.0	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1ccoc1)C(=O)O`
CHEMBL475341	P43003	—	239.2 Da LogP 0.07 TPSA 109.9	✓ Ro5	✓ Clean	`NC(C(=O)O)C(OCc1ccccc1)C(=O)O`
CHEMBL569154	P43003	—	435.8 Da LogP 3.90 TPSA 114.1	✓ Ro5	Alert	`CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3C…`

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
ZINC100053689	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…`
ZINC100053691	1.000	496.6 Da LogP -0.84 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC12501520	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC13831242	1.000	415.2 Da LogP 3.26 TPSA 101.7	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(=O…`
ZINC1501015302	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC1529498	1.000	200.3 Da LogP 3.99 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)O`
ZINC1530417	1.000	228.4 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)O`
ZINC1628119	1.000	214.3 Da LogP 4.38 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)O`
ZINC2039285652	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285653	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285654	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285655	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2053493146	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493147	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493148	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493149	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2383776558	1.000	380.5 Da LogP 2.34 TPSA 59.4	✓ Ro5	✓ Clean	`CN1CCN([C@H](C(=O)NCCc2ccc(F)cc2)c2ccc(C#N)cc2)…`
ZINC2383776559	1.000	380.5 Da LogP 2.34 TPSA 59.4	✓ Ro5	✓ Clean	`CN1CCN([C@@H](C(=O)NCCc2ccc(F)cc2)c2ccc(C#N)cc2…`
ZINC238809244	1.000	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…`
ZINC238809245	1.000	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…`
ZINC2506775	1.000	239.2 Da LogP 0.07 TPSA 109.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O`
ZINC252695223	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695224	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695225	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695226	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC35636045	1.000	426.3 Da LogP 2.34 TPSA 138.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2ccc(C(F)(F…`
ZINC3874716	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5178829	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC58649715	1.000	496.6 Da LogP -0.84 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC59978443	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](…`
ZINC6491940	1.000	435.8 Da LogP 3.90 TPSA 114.1	✓ Ro5	Alert	`CCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)O)ccc3C…`
ZINC66157001	1.000	468.5 Da LogP -1.62 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…`
ZINC6864219	1.000	239.2 Da LogP 0.07 TPSA 109.9	✓ Ro5	✓ Clean	`N[C@@H](C(=O)O)[C@@H](OCc1ccccc1)C(=O)O`
ZINC70669940	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669941	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669942	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669943	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC77311968	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H]…`
ZINC83433913	1.000	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO…`
ZINC85482724	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC86002923	1.000	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)…`
ZINC102190506	0.872	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CC…`
ZINC102190512	0.872	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)C…`
ZINC27416437	0.851	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCC`
ZINC33902364	0.851	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCC…`
ZINC2113934082	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCC(=O)O`
ZINC2243670	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCC(=O)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.