Protein profile

KP13_00359

Sodium/bile acid symporter family protein

Genome: KpKP13

Gene: AHE46902.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GHE8

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Amino acids 309

Annotations 1

Features 35

PDB binders 4

Druggability 0.954

Overview

Basic information about this protein and its source genome.

Accession: KP13_00359
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE46902.1
Status: annotated
Amino acids: 309
Structure source: AlphaFold + ColabFold

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 30.222
Human E-value: 1.36e-17
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 93.51

Selected Druggability evidence

AlphaFold / UniProt model

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 0.954

Structure A0A0H3GHE8

Pocket Pocket 20

P2Rank 0.937

Structure A0A0H3GHE8

Pocket Pocket 1

ColabFold model

FPocket 0.653 · Pocket 20

P2Rank 0.893 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 87 / 4744 genomes with a hit

Normalized 0.018

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

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.

35 records

Show feature table

Start	End	DB	Term	Name
212	236	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	20	Phobius	SIGNAL_PEPTIDE	Signal peptide region
1	7	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
93	115	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
92	112	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
30	49	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
176	186	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
30	51	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
188	210	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
207	211	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
17	20	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
2	306	PANTHER	PTHR10361	SODIUM-BILE ACID COTRANSPORTER
2	306	InterPro	IPR004710	Bile acid:sodium symporter
36	213	Pfam	PF01758	Sodium Bile acid symporter family
36	213	InterPro	IPR002657	Bile acid:sodium symporter/arsenical resistance protein Acr3
119	141	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
215	237	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
87	91	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
63	86	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
8	16	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
113	118	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
142	152	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
52	62	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
21	29	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
153	175	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
237	309	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	306	Gene3D	G3DSA:1.20.1530.20	-
1	306	InterPro	IPR038770	Sodium/solute symporter superfamily
119	141	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	20	SignalP_EUK	SignalP-TM	SignalP-TM
187	206	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
153	175	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
4	23	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
64	86	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
275	297	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.

Loading 3D structure...

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Structural evidence

0 + 2

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GHE8	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_00359	ColabFold	—	—	full sequence	—	Loaded

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
20				0.954
4				0.297

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	15.98	0.767
2	4.97	0.225
3	3.48	0.127
4	3.07	0.102
5	2.94	0.095

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
20				0.653

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	12.09	0.638
2	6.55	0.331
3	4.14	0.168
4	3.82	0.148
5	3.23	0.111

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.

154 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
A6L	6LH0	A0A380PV03	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O`
LDA	3ZUX	Q9K0A9	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`
PTY	3ZUX	Q9K0A9	734.1 Da LogP 11.67 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC…`
TCH	3ZUX	Q9K0A9	515.7 Da LogP 2.37 TPSA 144.2	1 viol.	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@…`

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
CHEMBL2387397	Q62633	9.70	474.6 Da LogP 3.67 TPSA 104.7	✓ Ro5	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCC(=O)O)c(OC)cc2[…`
CHEMBL363392	Q12908	9.55	675.0 Da LogP 6.62 TPSA 70.1	2 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL370103	Q12908	9.52	573.8 Da LogP 4.01 TPSA 136.0	1 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL364676	Q12908	9.30	641.0 Da LogP 6.09 TPSA 70.1	2 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL194685	Q12908	9.12	565.8 Da LogP 5.80 TPSA 70.7	2 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL555246	Q12908	9.12	722.9 Da LogP 4.39 TPSA 86.7	1 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL2385105	Q62633	9.05	481.6 Da LogP 4.18 TPSA 112.9	✓ Ro5	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(CP(=O)(O)O)c(OC)cc2…`
CHEMBL195012	Q12908	9.00	641.9 Da LogP 7.31 TPSA 70.7	2 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL3658914	Q12908	9.00	559.7 Da LogP 3.97 TPSA 136.0	1 viol.	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O…`
CHEMBL372080	Q12908	9.00	626.9 Da LogP 5.70 TPSA 70.1	2 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL332974	Q12908	8.80	757.0 Da LogP 5.94 TPSA 138.9	2 viol.	✓ Clean	`CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL2387408	Q62633	8.72	546.7 Da LogP 3.91 TPSA 142.0	1 viol.	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O…`
CHEMBL193847	Q12908	8.70	694.9 Da LogP 5.95 TPSA 144.7	2 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL197508	Q12908	8.70	458.7 Da LogP 4.98 TPSA 83.6	✓ Ro5	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL2387421	Q12908	8.70	538.7 Da LogP 3.12 TPSA 138.9	1 viol.	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NCCS(=O)(=O)O)…`
CHEMBL2387520	Q12908	8.70	473.6 Da LogP 4.91 TPSA 92.7	✓ Ro5	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCCC(=O)O)c(OC)cc2[…`
CHEMBL3658886	Q12908	8.70	429.6 Da LogP 5.45 TPSA 55.4	1 viol.	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC)c(OC)cc2[C@@H](…`
CHEMBL3658901	Q12908	8.70	490.6 Da LogP 3.78 TPSA 116.2	✓ Ro5	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCC(=O)O)c(OC)cc2[…`
CHEMBL372275	Q12908	8.70	503.7 Da LogP 5.42 TPSA 76.1	2 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2c(OC)cc(N(C)C)cc2[C@@H]…`
CHEMBL372324	Q12908	8.70	550.8 Da LogP 5.97 TPSA 73.5	2 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL3959109	Q12908	8.70	920.1 Da LogP 3.74 TPSA 334.6	3 viol.	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2…`
CHEMBL540126	Q12908	8.70	709.9 Da LogP 4.83 TPSA 66.8	1 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL555022	Q12908	8.70	709.9 Da LogP 4.83 TPSA 66.8	1 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL194461	Q12908	8.66	459.7 Da LogP 5.11 TPSA 77.8	1 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL196032	Q12908	8.64	660.9 Da LogP 5.42 TPSA 144.7	2 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL2387399	Q62633	8.64	524.7 Da LogP 3.48 TPSA 121.8	1 viol.	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCCS(=O)(=O)O)c(OC…`
CHEMBL3956446	Q12908	8.62	823.0 Da LogP 3.75 TPSA 256.3	3 viol.	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2…`
CHEMBL332973	Q12908	8.52	803.9 Da LogP 2.95 TPSA 97.3	1 viol.	✓ Clean	`CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL3658876	Q12908	8.52	413.6 Da LogP 5.14 TPSA 55.4	1 viol.	✓ Clean	`C=Cc1cc2c(cc1OC)[C@@H](c1ccccc1)N[C@](CC)(CCCC)…`
CHEMBL555024	Q12908	8.52	755.9 Da LogP 3.69 TPSA 85.3	1 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL611748	Q12908	8.52	834.2 Da LogP 5.84 TPSA 98.3	3 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL3907170	Q12908	8.46	816.0 Da LogP 5.99 TPSA 166.9	2 viol.	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2…`
CHEMBL196459	Q12908	8.44	491.7 Da LogP 5.55 TPSA 66.8	1 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL426152	Q12908	8.43	537.7 Da LogP 4.79 TPSA 112.0	1 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL193439	Q12908	8.40	695.9 Da LogP 5.34 TPSA 157.6	2 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL194420	Q12908	8.40	633.9 Da LogP 5.52 TPSA 85.3	2 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL196029	Q12908	8.40	612.9 Da LogP 5.31 TPSA 70.1	2 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL2387521	Q12908	8.40	481.6 Da LogP 3.89 TPSA 109.8	✓ Ro5	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(CS(=O)(=O)O)c(OC)cc…`
CHEMBL2387522	Q12908	8.40	509.7 Da LogP 4.32 TPSA 109.8	1 viol.	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCCS(=O)(=O)O)c(OC)…`
CHEMBL2387527	Q12908	8.40	511.7 Da LogP 3.77 TPSA 119.0	1 viol.	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCCS(=O)(=O)O)c(OC)…`
CHEMBL3658874	Q12908	8.40	401.6 Da LogP 4.81 TPSA 55.4	✓ Ro5	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(C)c(OC)cc2[C@@H](c2…`
CHEMBL380601	Q12908	8.40	687.0 Da LogP 4.96 TPSA 88.5	1 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL3945133	Q12908	8.36	725.9 Da LogP 3.77 TPSA 177.9	2 viol.	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2…`
CHEMBL197311	Q12908	8.35	473.7 Da LogP 4.89 TPSA 77.8	✓ Ro5	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL194792	Q12908	8.30	444.6 Da LogP 4.79 TPSA 70.5	✓ Ro5	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL196475	Q12908	8.30	449.7 Da LogP 5.46 TPSA 57.6	1 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL197639	Q12908	8.30	415.6 Da LogP 4.62 TPSA 57.6	✓ Ro5	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2…`
CHEMBL540128	Q12908	8.24	711.8 Da LogP 3.68 TPSA 76.1	1 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL122498	Q12908	8.22	459.7 Da LogP 4.24 TPSA 95.7	✓ Ro5	✓ Clean	`CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL196280	Q12908	8.22	579.8 Da LogP 6.29 TPSA 70.7	2 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL2387510	Q12908	8.22	488.6 Da LogP 3.20 TPSA 121.8	✓ Ro5	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(=O)C(=O)O)c(OC)…`
CHEMBL3658888	Q12908	8.22	430.6 Da LogP 4.22 TPSA 67.4	✓ Ro5	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC)c(OC)cc2[C@@H](…`
CHEMBL3658910	Q12908	8.22	574.7 Da LogP 4.69 TPSA 142.0	1 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O)…`
CHEMBL18219	Q12908	8.17	473.7 Da LogP 5.41 TPSA 66.8	1 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL3897389	Q12908	8.16	754.0 Da LogP 4.55 TPSA 177.9	2 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL196443	Q12908	8.15	501.7 Da LogP 5.19 TPSA 83.9	2 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL555245	Q12908	8.15	667.8 Da LogP 3.66 TPSA 66.8	1 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL371033	Q12908	8.14	459.7 Da LogP 5.11 TPSA 77.8	1 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL382076	Q12908	8.12	444.6 Da LogP 4.79 TPSA 70.5	✓ Ro5	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL426998	Q12908	8.12	535.8 Da LogP 5.74 TPSA 61.5	2 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL341104	Q12908	8.10	460.6 Da LogP 4.36 TPSA 89.9	✓ Ro5	✓ Clean	`CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL370585	Q12908	8.10	444.6 Da LogP 4.79 TPSA 70.5	✓ Ro5	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL372088	Q12908	8.07	559.8 Da LogP 6.03 TPSA 104.1	2 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL383184	Q12908	8.07	642.9 Da LogP 4.94 TPSA 79.3	1 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL2387511	Q12908	8.05	538.7 Da LogP 3.00 TPSA 138.9	1 viol.	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(=O)CS(=O)(=O)O)…`
CHEMBL371075	Q12908	8.05	678.9 Da LogP 4.10 TPSA 129.0	1 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL538907	Q12908	8.02	475.7 Da LogP 4.81 TPSA 98.1	✓ Ro5	Alert	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL196243	Q12908	8.00	461.6 Da LogP 5.54 TPSA 57.6	1 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL3918908	Q12908	7.97	851.1 Da LogP 4.53 TPSA 256.3	3 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL196658	Q12908	7.96	473.7 Da LogP 4.89 TPSA 77.8	✓ Ro5	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL197271	Q12908	7.96	473.7 Da LogP 5.41 TPSA 66.8	1 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL2387420	Q12908	7.96	524.7 Da LogP 3.08 TPSA 138.9	1 viol.	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NCS(=O)(=O)O)c…`
CHEMBL197152	Q12908	7.89	443.7 Da LogP 5.40 TPSA 57.6	1 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL2387526	Q12908	7.89	489.6 Da LogP 4.74 TPSA 101.9	✓ Ro5	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCCCC(=O)O)c(OC)cc2…`
CHEMBL3658902	Q12908	7.89	580.8 Da LogP 3.48 TPSA 138.9	1 viol.	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@@H](CCS(C)(=O)…`
CHEMBL194614	Q12908	7.80	600.9 Da LogP 7.29 TPSA 70.1	2 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL2387519	Q12908	7.77	459.6 Da LogP 4.52 TPSA 92.7	✓ Ro5	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)O)c(OC)cc2[C…`
CHEMBL3658877	Q12908	7.77	415.6 Da LogP 5.06 TPSA 55.4	1 viol.	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(CC)c(OC)cc2[C@@H](c…`
CHEMBL3658903	Q12908	7.77	490.6 Da LogP 3.78 TPSA 116.2	✓ Ro5	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(O)CC(=O)O)c(OC)c…`
CHEMBL446700	Q12908	7.77	509.7 Da LogP 6.26 TPSA 77.8	2 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL196482	Q12908	7.72	436.6 Da LogP 5.41 TPSA 54.4	1 viol.	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2ccc(SC)cc2[C@@H](c2ccc…`
CHEMBL3658915	Q12908	7.72	560.7 Da LogP 2.94 TPSA 137.1	1 viol.	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NC(COC=O)COC=O…`
CHEMBL3658878	Q12908	7.70	536.7 Da LogP 3.51 TPSA 118.6	1 viol.	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)NS(C)(=O)=O)…`
CHEMBL372426	Q12908	7.70	503.7 Da LogP 5.42 TPSA 76.1	2 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL3658912	Q12908	7.68	509.6 Da LogP 4.96 TPSA 112.9	1 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2cc(CP(=O)(O)O)c(OC)cc2C…`
CHEMBL370737	Q12908	7.68	404.5 Da LogP 5.00 TPSA 54.4	1 viol.	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2ccc(C)cc2[C@@H](c2ccc(…`
CHEMBL193344	Q12908	7.66	479.6 Da LogP 5.68 TPSA 57.6	1 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL332370	Q62633	7.66	417.6 Da LogP 4.51 TPSA 64.6	✓ Ro5	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(OC)c(OC)cc2[C@@H](c…`
CHEMBL340291	Q12908	7.66	622.7 Da LogP 6.16 TPSA 98.7	2 viol.	✓ Clean	`CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL194239	Q12908	7.64	574.7 Da LogP 3.98 TPSA 133.2	1 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL125997	Q12908	7.58	474.7 Da LogP 4.67 TPSA 78.9	✓ Ro5	✓ Clean	`CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL196005	Q12908	7.57	517.7 Da LogP 4.86 TPSA 104.1	1 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL380789	Q12908	7.55	550.8 Da LogP 6.37 TPSA 79.7	2 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL364224	Q12908	7.52	646.9 Da LogP 6.15 TPSA 88.5	2 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL370572	Q12908	7.52	449.7 Da LogP 5.46 TPSA 57.6	1 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL2387525	Q12908	7.50	530.7 Da LogP 4.34 TPSA 121.8	1 viol.	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NCC(C)(C)C(=O)…`
CHEMBL2387529	Q12908	7.47	461.6 Da LogP 3.96 TPSA 101.9	✓ Ro5	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCC(=O)O)c(OC)cc2[C…`
CHEMBL341082	Q12908	7.46	444.6 Da LogP 4.66 TPSA 69.6	✓ Ro5	✓ Clean	`CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`
CHEMBL2387398	Q12908	7.39	488.7 Da LogP 4.02 TPSA 95.9	✓ Ro5	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(C)CC(=O)O)c(OC)c…`
CHEMBL364658	Q12908	7.39	501.7 Da LogP 5.19 TPSA 83.9	2 viol.	✓ Clean	`CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…`

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
ZINC102190506	1.000	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	1.000	467.5 Da LogP 4.25 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)C…`
ZINC1849937	1.000	201.4 Da LogP 3.70 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)[O-]`
ZINC2008702	1.000	243.4 Da LogP 4.87 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2039372	1.000	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2516963	1.000	215.4 Da LogP 4.09 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCC[N+](C)(C)[O-]`
ZINC32840903	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CO`
ZINC53040038	1.000	417.6 Da LogP 4.51 TPSA 64.6	✓ Ro5	✓ Clean	`CCCC[C@]1(CC)CS(=O)(=O)c2cc(OC)c(OC)cc2[C@@H](c…`
ZINC27416437	0.976	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	0.976	411.4 Da LogP 2.69 TPSA 134.4	✓ Ro5	✓ Clean	`CCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCC…`
ZINC118914627	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H…`
ZINC118915233	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H…`
ZINC118915234	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]…`
ZINC118915235	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@…`
ZINC13515755	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@…`
ZINC14984492	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…`
ZINC1857687	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@…`
ZINC1857777820	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H…`
ZINC1857777821	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@…`
ZINC1888841	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H…`
ZINC1889002139	0.813	449.7 Da LogP 3.89 TPSA 89.8	✓ Ro5	✓ Clean	`CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](…`
ZINC1889002140	0.813	449.7 Da LogP 3.89 TPSA 89.8	✓ Ro5	✓ Clean	`CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](…`
ZINC1889002141	0.813	449.7 Da LogP 3.89 TPSA 89.8	✓ Ro5	✓ Clean	`CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H]…`
ZINC1889002142	0.813	449.7 Da LogP 3.89 TPSA 89.8	✓ Ro5	✓ Clean	`CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H]…`
ZINC252584587	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@…`
ZINC253534622	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@…`
ZINC253534623	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C…`
ZINC253534624	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C…`
ZINC253558526	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@…`
ZINC29552512	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…`
ZINC33650236	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]…`
ZINC33650237	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…`
ZINC38324520	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…`
ZINC3914813	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H…`
ZINC40164308	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H…`
ZINC55161741	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@…`
ZINC5822376	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]…`
ZINC58475681	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]…`
ZINC60292561	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H…`
ZINC60292564	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@…`
ZINC85345450	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…`
ZINC8551820	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…`
ZINC91297636	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@…`
ZINC953115464	0.813	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H…`
ZINC118912563	0.790	444.6 Da LogP 2.86 TPSA 115.1	✓ Ro5	✓ Clean	`C[C@@H](CCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](…`
ZINC118912564	0.790	444.6 Da LogP 2.86 TPSA 115.1	✓ Ro5	✓ Clean	`C[C@H](CCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C…`
ZINC1857533481	0.790	444.6 Da LogP 2.86 TPSA 115.1	✓ Ro5	✓ Clean	`C[C@@H](CCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H]…`
ZINC1857533482	0.790	444.6 Da LogP 2.86 TPSA 115.1	✓ Ro5	✓ Clean	`C[C@H](CCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](…`
ZINC253534391	0.790	444.6 Da LogP 2.86 TPSA 115.1	✓ Ro5	✓ Clean	`C[C@@H](CCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H…`
ZINC253534393	0.790	444.6 Da LogP 2.86 TPSA 115.1	✓ Ro5	✓ Clean	`C[C@H](CCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H]…`

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.