Protein profile

PA0119

C4-dicarboxylate transporter DctA

Genome: NC_002516.2

Gene: PA0119 dctA1 Structure source: AlphaFold UniProt Q9I713

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Amino acids 449

Annotations 8

Features 49

PDB binders 8

Druggability 0.927

Overview

Basic information about this protein and its source genome.

Accession: PA0119
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0119 dctA1
Status: annotated
Amino acids: 449
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: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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 33.858
Human E-value: 8.45e-13
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 0.927

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

8 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: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: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: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.

49 records

Show feature table

Start	End	DB	Term	Name
84	106	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	14	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
346	356	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
302	325	ProSitePatterns	PS00714	Sodium:dicarboxylate symporter family signature 2.
302	325	InterPro	IPR018107	Sodium:dicarboxylate symporter, conserved site
221	225	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
157	174	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
195	220	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
267	284	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
311	333	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
6	414	Gene3D	G3DSA:1.10.3860.10	Sodium:dicarboxylate symporter
6	414	InterPro	IPR036458	Sodium:dicarboxylate symporter superfamily
384	406	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
74	84	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
15	33	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
34	52	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
53	73	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
226	246	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
285	311	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
85	105	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
53	71	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
407	449	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
12	418	PANTHER	PTHR42865	PROTON/GLUTAMATE-ASPARTATE SYMPORTER
12	418	InterPro	IPR001991	Sodium:dicarboxylate symporter
312	345	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
80	105	PRINTS	PR00173	Glutamate-aspartate symporter signature
152	174	PRINTS	PR00173	Glutamate-aspartate symporter signature
9	29	PRINTS	PR00173	Glutamate-aspartate symporter signature
334	353	PRINTS	PR00173	Glutamate-aspartate symporter signature
299	325	PRINTS	PR00173	Glutamate-aspartate symporter signature
199	218	PRINTS	PR00173	Glutamate-aspartate symporter signature
50	70	PRINTS	PR00173	Glutamate-aspartate symporter signature
8	435	Hamap	MF_01300	C4-dicarboxylate transport protein [dctA].
8	435	InterPro	IPR023954	C4-dicarboxylate transport protein
175	194	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
197	219	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
16	408	Pfam	PF00375	Sodium:dicarboxylate symporter family
16	408	InterPro	IPR001991	Sodium:dicarboxylate symporter
379	383	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
229	251	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
7	414	FunFam	G3DSA:1.10.3860.10:FF:000001	C4-dicarboxylate transport protein
157	176	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
247	266	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
106	156	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
357	378	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
16	409	SUPERFAMILY	SSF118215	Proton glutamate symport protein
16	409	InterPro	IPR036458	Sodium:dicarboxylate symporter superfamily
16	38	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
358	380	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.

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 PA0119	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
1				0.438

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.

136 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(=…`
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)…`
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
CHEMBL5565019	P43004	10.52	380.5 Da LogP 2.39 TPSA 50.1	✓ Ro5	✓ Clean	`CN1CCN(C(c2ccc(F)cc2)c2nnnn2CCc2ccccc2)CC1`
CHEMBL5564020	P43004	10.39	527.7 Da LogP 3.81 TPSA 92.2	1 viol.	✓ Clean	`COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3C…`
CHEMBL5187206	P43004	10.00	278.3 Da LogP 0.98 TPSA 66.5	✓ Ro5	✓ Clean	`C[C@H](C(=O)NCc1ccccc1F)N1C(=O)CCC1=O`
CHEMBL5178416	P43004	9.59	527.7 Da LogP 3.81 TPSA 92.2	1 viol.	✓ Clean	`COc1ccc2[nH]c(=O)c(C(c3nnnn3CCc3ccccc3)N3CCN(C4…`
CHEMBL5202745	P43004	9.52	589.6 Da LogP 4.70 TPSA 92.2	1 viol.	✓ Clean	`COc1ccc2[nH]c(=O)c(C(c3nnnn3CCc3ccccc3)N3CCN(c4…`
CHEMBL5571181	P43004	9.40	349.4 Da LogP 1.45 TPSA 63.0	✓ Ro5	✓ Clean	`CN1CCN(C(c2ccncc2)c2nnnn2Cc2ccccc2)CC1`
CHEMBL1579165	P43004	9.15	417.6 Da LogP 3.16 TPSA 63.0	✓ Ro5	✓ Clean	`c1ccc(Cn2nnnc2C(c2cccnc2)N2CCN(C3CCCCC3)CC2)cc1`
CHEMBL5565003	P43004	9.05	527.7 Da LogP 3.81 TPSA 92.2	1 viol.	✓ Clean	`COc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CC…`
CHEMBL5594077	P43004	9.05	381.5 Da LogP 1.79 TPSA 63.0	✓ Ro5	✓ Clean	`CN1CCN(C(c2ccc(F)nc2)c2nnnn2CCc2ccccc2)CC1`
CHEMBL5563875	P43004	9.00	431.6 Da LogP 3.35 TPSA 63.0	✓ Ro5	✓ Clean	`c1ccc(CCn2nnnc2C(c2cccnc2)N2CCN(C3CCCCC3)CC2)cc1`
CHEMBL5564905	P43004	9.00	379.5 Da LogP 1.35 TPSA 83.2	✓ Ro5	✓ Clean	`CN1CCN(C(c2ccc(O)nc2)c2nnnn2CCc2ccccc2)CC1`
CHEMBL5567160	P43004	9.00	363.5 Da LogP 1.65 TPSA 63.0	✓ Ro5	✓ Clean	`CN1CCN(C(c2cccnc2)c2nnnn2CCc2ccccc2)CC1`
CHEMBL5571220	P43004	9.00	349.4 Da LogP 1.45 TPSA 63.0	✓ Ro5	✓ Clean	`CN1CCN(C(c2cccnc2)c2nnnn2Cc2ccccc2)CC1`
CHEMBL5593916	P43004	8.92	373.5 Da LogP 1.93 TPSA 73.9	✓ Ro5	✓ Clean	`CN1CCN(C(c2ccc(C#N)cc2)c2nnnn2Cc2ccccc2)CC1`
CHEMBL5569996	P43004	8.52	380.5 Da LogP 2.34 TPSA 59.4	✓ Ro5	✓ Clean	`CN1CCN(C(C(=O)NCCc2ccc(F)cc2)c2ccc(C#N)cc2)CC1`
CHEMBL5181457	P43004	8.42	339.4 Da LogP 1.98 TPSA 61.9	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)C(=O)N2CCN(c3ccccc3)CC2)cc1`
CHEMBL5590998	P43004	8.22	387.5 Da LogP 2.12 TPSA 73.9	✓ Ro5	✓ Clean	`CN1CCN(C(c2ccc(C#N)cc2)c2nnnn2CCc2ccccc2)CC1`
CHEMBL5571309	P43004	8.21	378.5 Da LogP 1.96 TPSA 70.3	✓ Ro5	✓ Clean	`CN1CCN(C(c2ccc(O)cc2)c2nnnn2CCc2ccccc2)CC1`
CHEMBL5573416	P43004	8.21	348.5 Da LogP 2.16 TPSA 59.4	✓ Ro5	✓ Clean	`CN1CCN(C(C(=O)NCc2ccccc2)c2ccc(C#N)cc2)CC1`
CHEMBL5206486	P43004	7.96	260.3 Da LogP 0.84 TPSA 66.5	✓ Ro5	✓ Clean	`C[C@H](C(=O)NCc1ccccc1)N1C(=O)CCC1=O`
CHEMBL5583680	P43004	7.82	356.4 Da LogP 1.87 TPSA 48.5	✓ Ro5	✓ Clean	`CN1CCN(C(C(=O)NCCc2ccc(F)cc2)c2cccnc2)CC1`
CHEMBL4173045	P43004	7.78	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)(…`
CHEMBL4176427	P43004	7.75	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)…`
CHEMBL5409124	P43004	7.68	434.4 Da LogP 2.99 TPSA 138.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2ccc(-c3ccc…`
CHEMBL5573090	P43004	7.64	459.6 Da LogP 2.10 TPSA 92.2	✓ Ro5	✓ Clean	`COc1ccc2[nH]c(=O)c(C(c3nnnn3CCc3ccccc3)N3CCN(C)…`
CHEMBL5208038	P43004	7.46	396.5 Da LogP 1.74 TPSA 73.9	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)C(=O)NCC(c2ccccc2)N2CCN(C)CC2)cc1`
CHEMBL4176482	P43004	7.44	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…`
7O9	O35921	7.40	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…`
CHEMBL4177507	P43004	7.33	402.5 Da LogP 3.19 TPSA 101.7	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)Nc1ccc2c(c1…`
CHEMBL5423219	P43004	7.23	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(=…`
CHEMBL2113122	P43004	7.22	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(…`
CHEMBL1628669	P43004	7.15	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…`
CHEMBL5207363	P43004	7.11	544.7 Da LogP 3.01 TPSA 114.3	1 viol.	✓ Clean	`COc1cc2cc(C(c3nnnn3Cc3ccncc3)N3CCN(C4CCCCC4)CC3…`
CHEMBL2113115	P43004	7.10	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`
CHEMBL2113110	P43004	7.00	298.3 Da LogP 2.40 TPSA 92.4	✓ Ro5	✓ Clean	`Cc1ccccc1-c1ccc(NC(=O)C[C@H](N)C(=O)O)cc1`
CHEMBL2113112	P43004	7.00	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)…`
CHEMBL2113116	P43004	7.00	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`
CHEMBL2113119	P43004	7.00	364.3 Da LogP 3.02 TPSA 92.4	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)Nc1ccc2c(c1)Cc1cc(C(F)(F)F)ccc1-2…`
CHEMBL2113126	P43004	7.00	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)…`
CHEMBL4165811	P43004	6.97	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)(…`
CHEMBL2113121	P43004	6.89	336.3 Da LogP 2.50 TPSA 101.7	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)Nc1ccc(Oc2ccc(F)c(F)c2)cc1)C(=O)O`
CHEMBL4162363	O35921	6.77	426.3 Da LogP 2.34 TPSA 138.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2ccccc2C(F)…`
CHEMBL2113113	P43004	6.70	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)…`
CHEMBL2113117	P43004	6.70	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`
CHEMBL2113125	P43004	6.70	332.8 Da LogP 3.06 TPSA 92.4	✓ Ro5	✓ Clean	`Cc1cc(NC(=O)C[C@H](N)C(=O)O)ccc1-c1ccc(Cl)cc1`
CHEMBL424838	P43004	6.70	298.3 Da LogP 2.40 TPSA 92.4	✓ Ro5	✓ Clean	`Cc1cc(-c2ccccc2)ccc1NC(=O)CC(N)C(=O)O`
CHEMBL4759043	P43004	6.68	628.6 Da LogP 3.93 TPSA 186.2	1 viol.	✓ Clean	`Cc1ccc(S(=O)(=O)n2cc(-c3ccsc3)c3ccc(CO[C@H](C(=…`
CHEMBL2113118	P43004	6.52	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…`
CHEMBL2113124	P43004	6.52	366.3 Da LogP 3.42 TPSA 92.4	✓ Ro5	✓ Clean	`Cc1cc(NC(=O)C[C@H](N)C(=O)O)ccc1-c1ccc(C(F)(F)F…`
CHEMBL2113128	P43004	6.52	334.4 Da LogP 3.25 TPSA 92.4	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)Nc1ccc(-c2ccc3ccccc3c2)cc1)C(=O)O`
CHEMBL425569	P43004	6.52	341.4 Da LogP 2.69 TPSA 104.9	✓ Ro5	Alert	`CCN1c2ccccc2Oc2ccc(NC(=O)CC(N)C(=O)O)cc21`
CHEMBL4790691	P43004	6.51	690.6 Da LogP 4.89 TPSA 186.2	1 viol.	✓ Clean	`Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(F)(F)F)cc3)c3ccc(…`
CHEMBL5573743	P43004	6.46	372.9 Da LogP 2.38 TPSA 48.5	✓ Ro5	✓ Clean	`CN1CCN(C(C(=O)NCCc2ccc(Cl)cc2)c2cccnc2)CC1`
CHEMBL2113123	P43004	6.40	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(…`
CHEMBL5591700	P43004	6.40	537.6 Da LogP 3.51 TPSA 113.1	1 viol.	✓ Clean	`Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3CCc3ccccc3)N3CCN(…`
CHEMBL4164207	P43004	6.31	245.3 Da LogP 0.45 TPSA 109.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCC1CCCCC1)C(=O)O`
CHEMBL2113120	P43004	6.30	334.3 Da LogP 2.60 TPSA 105.6	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)Nc1ccc2oc3cc(F)c(F)cc3c2c1)C(=O)O`
CHEMBL373283	P43004	6.30	350.8 Da LogP 3.20 TPSA 92.4	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)CC(N)C(=O)O)cc1-c1ccc(F)c(Cl)c1`
CHEMBL3939524	P43004	6.30	364.4 Da LogP 0.50 TPSA 146.8	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)C(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C…`
CHEMBL2113111	P43004	6.22	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…`
CHEMBL1628570	P43004	6.16	296.3 Da LogP 2.00 TPSA 92.4	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2)C(=O)O`
CHEMBL198315	P43004	6.16	284.3 Da LogP 2.09 TPSA 92.4	✓ Ro5	✓ Clean	`NC(CC(=O)Nc1ccc(-c2ccccc2)cc1)C(=O)O`
CHEMBL2113114	P43004	6.16	366.3 Da LogP 3.42 TPSA 92.4	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)C[C@H](N)C(=O)O)cc1-c1cccc(C(F)(F)…`
CHEMBL4173825	P43004	6.16	217.2 Da LogP -0.33 TPSA 109.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCC1CCC1)C(=O)O`
CHEMBL4177165	P43004	6.12	229.2 Da LogP -0.34 TPSA 123.0	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1ccoc1)C(=O)O`
CHEMBL5570919	P31596	6.12	324.4 Da LogP 1.69 TPSA 48.5	✓ Ro5	✓ Clean	`CN1CCN(C(C(=O)NCc2ccccc2)c2cccnc2)CC1`
CHEMBL4163105	P43004	6.11	245.3 Da LogP 0.13 TPSA 109.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1cccs1)C(=O)O`
CHEMBL4166545	P43004	6.08	229.2 Da LogP -0.34 TPSA 123.0	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1ccco1)C(=O)O`
CHEMBL4169695	P43004	6.04	245.3 Da LogP 0.13 TPSA 109.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCc1ccsc1)C(=O)O`
CHEMBL4165574	P43004	6.03	231.2 Da LogP 0.06 TPSA 109.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCC1CCCC1)C(=O)O`
CHEMBL5591366	P43004	6.03	335.4 Da LogP 1.11 TPSA 71.8	✓ Ro5	✓ Clean	`c1ccc(Cn2nnnc2C(c2cccnc2)N2CCNCC2)cc1`
TB1	P43004	6.02	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`
CHEMBL2113127	P43004	6.00	424.3 Da LogP 3.67 TPSA 92.4	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)Nc1c(F)c(F)c(-c2cccc(C(F)(F)F)c2)…`
CHEMBL2113129	P43004	6.00	298.3 Da LogP 2.02 TPSA 92.4	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)Nc1ccc(Cc2ccccc2)cc1)C(=O)O`
CHEMBL4159467	P43004	—	203.2 Da LogP -0.72 TPSA 109.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCC1CC1)C(=O)O`
CHEMBL4163625	P43004	—	259.3 Da LogP 0.84 TPSA 109.9	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)[C@H](OCC1CCCCCC1)C(=O)O`
CHEMBL4166966	P43004	—	187.2 Da LogP -1.50 TPSA 109.9	✓ Ro5	✓ Clean	`C#CCO[C@H](C(=O)O)[C@H](N)C(=O)O`
CHEMBL475341	P43004	—	239.2 Da LogP 0.07 TPSA 109.9	✓ Ro5	✓ Clean	`NC(C(=O)O)C(OCc1ccccc1)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
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]…`
ZINC2383349920	1.000	348.5 Da LogP 2.16 TPSA 59.4	✓ Ro5	✓ Clean	`CN1CCN([C@H](C(=O)NCc2ccccc2)c2ccc(C#N)cc2)CC1`
ZINC2383349921	1.000	348.5 Da LogP 2.16 TPSA 59.4	✓ Ro5	✓ Clean	`CN1CCN([C@@H](C(=O)NCc2ccccc2)c2ccc(C#N)cc2)CC1`
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](…`
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)…`
ZINC22795429	0.936	396.5 Da LogP 1.74 TPSA 73.9	✓ Ro5	✓ Clean	`COc1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2)N2CCN(C)CC2…`
ZINC22795435	0.936	396.5 Da LogP 1.74 TPSA 73.9	✓ Ro5	✓ Clean	`COc1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2)N2CCN(C)CC…`
ZINC22778508	0.913	426.5 Da LogP 1.75 TPSA 83.1	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(OC)cc2)N2CCN(…`
ZINC22778513	0.913	426.5 Da LogP 1.75 TPSA 83.1	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(OC)cc2)N2CCN(C…`
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…`

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.