Protein profile

PA5163

glucose-1-phosphate thymidylyltransferase

Genome: NC_002516.2

Gene: PA5163 rmlA Structure source: Experimental + AlphaFold UniProt Q9HU22

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Amino acids 293

Annotations 10

Features 18

PDB binders 29

Druggability 0.422

Overview

Basic information about this protein and its source genome.

Accession: PA5163
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA5163 rmlA
Status: annotated
Amino acids: 293
Structure source: Experimental + AlphaFold

2.7.7.24

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0008879 Catalysis of the reaction: alpha-D-glucose 1-phosphate + dTTP = diphosphate + dTDP-glucose. GO:0046872 Binding to a metal ion. 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:0019305 The chemical reactions and pathways resulting in the formation of dTDP-rhamnose, a substance composed of rhamnose in glycosidic linkage with deoxyribosylthymine diphosphate. GO:0009244 The chemical reactions and pathways resulting in the formation of the core region of bacterial lipopolysaccharides, which contains ten saccharide residues.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 39.286
Human E-value: 9.03e-08
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 0.422

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)

2.7.7.24

Gene Ontology (GO)

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0008879 Catalysis of the reaction: alpha-D-glucose 1-phosphate + dTTP = diphosphate + dTDP-glucose.
GO:0046872 Binding to a metal ion.
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:0019305 The chemical reactions and pathways resulting in the formation of dTDP-rhamnose, a substance composed of rhamnose in glycosidic linkage with deoxyribosylthymine diphosphate.
GO:0009244 The chemical reactions and pathways resulting in the formation of the core region of bacterial lipopolysaccharides, which contains ten saccharide residues.
GO:0000271 The chemical reactions and pathways resulting in the formation of a polysaccharide, a polymer of many (typically more than 10) monosaccharide residues linked glycosidically.
GO:0009058 A cellular process consisting of the biochemical pathways by which a living organism synthesizes chemical substances. This typically represents the energy-requiring part of metabolism in which simpler substances are transformed into more complex ones.
GO:0045226 OBSOLETE. The chemical reactions and pathways resulting in the formation of polysaccharides used in extracellular structures.

Sequence Features

Domain/signature hits from InterPro and related databases.

18 records

Show feature table

Start	End	DB	Term	Name
1	293	Gene3D	G3DSA:3.90.550.10	Spore Coat Polysaccharide Biosynthesis Protein SpsA; Chain A
1	293	InterPro	IPR029044	Nucleotide-diphospho-sugar transferases
17	24	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
1	288	SUPERFAMILY	SSF53448	Nucleotide-diphospho-sugar transferases
1	288	InterPro	IPR029044	Nucleotide-diphospho-sugar transferases
3	242	CDD	cd02538	G1P_TT_short
3	242	InterPro	IPR005907	Glucose-1-phosphate thymidylyltransferase, short form
25	293	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
5	16	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
1	4	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
4	240	Pfam	PF00483	Nucleotidyl transferase
4	240	InterPro	IPR005835	Nucleotidyl transferase domain
1	24	Phobius	SIGNAL_PEPTIDE	Signal peptide region
4	290	PANTHER	PTHR43532	GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE
4	290	InterPro	IPR005907	Glucose-1-phosphate thymidylyltransferase, short form
1	293	FunFam	G3DSA:3.90.550.10:FF:000023	Glucose-1-phosphate thymidylyltransferase
4	288	NCBIfam	TIGR01207	glucose-1-phosphate thymidylyltransferase RfbA
4	288	InterPro	IPR005907	Glucose-1-phosphate thymidylyltransferase, short form

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

29 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 5FUH	X-ray	1.60 Å	A,B,C,D	100.0% 1-293	PDBe RCSB PDBj File	Viewing
PDB 1FXO	X-ray	1.66 Å	A,B,C,D,E,F,G,H	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 4B2X	X-ray	1.70 Å	A,B,C,D	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 1G1L	X-ray	1.77 Å	A,B,C,D,E,F,G,H	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 4B3U	X-ray	1.80 Å	A,B,C,D	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 1G0R	X-ray	1.87 Å	A,B,C,D,E,F,G,H	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 1FZW	X-ray	1.90 Å	A,B,C,D,E,F,G,H	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 5FU0	X-ray	1.90 Å	A,B,C,D	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 3ZLK	X-ray	1.95 Å	A,B,C,D	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 3ZLL	X-ray	2.00 Å	A,B,C,D	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 4B5B	X-ray	2.06 Å	A,B,C,D	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 6T37	X-ray	2.08 Å	A,B,C,D	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 4B4B	X-ray	2.10 Å	A,B,C,D	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 6T38	X-ray	2.15 Å	A,B,C,D	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 4ARW	X-ray	2.20 Å	A,B,C,D	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 5FTS	X-ray	2.20 Å	A,B,C,D	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 5FU8	X-ray	2.20 Å	A,B,C,D	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 5FTV	X-ray	2.21 Å	A,B,C,D	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 4ASJ	X-ray	2.25 Å	A,B,C,D	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 4ASY	X-ray	2.30 Å	A,B,C,D	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 4B4M	X-ray	2.35 Å	A,B,C,D	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 4B2W	X-ray	2.36 Å	A,B,C,D	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 5FYE	X-ray	2.40 Å	A,B,C,D	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 6TQG	X-ray	2.45 Å	A,B,C,D	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 4B42	X-ray	2.50 Å	A,B,C,D	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 4B4G	X-ray	2.50 Å	A,B,C,D	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 1G2V	X-ray	2.60 Å	A,B,C,D,E,F,G,H	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 1G3L	X-ray	2.70 Å	A,B,C,D	100.0% 1-293	PDBe RCSB PDBj File	Loaded
PDB 1G23	X-ray	2.80 Å	A,B,C,D,E,F,G,H	100.0% 1-293	PDBe RCSB PDBj File	Loaded
AlphaFold PA5163	AlphaFold	—	—	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
5				0.422
10				0.267

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	19.06	0.834
2	8.8	0.471
3	2.08	0.047
4	1.72	0.03

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
2				0.387
8				0.344
9				0.243

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.

79 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.

Ligand	Source crystal	MW · LogP · TPSA	Lipinski	PAINS	SMILES
4WF	3ZLL 2.00 Å Open crystal	233.2 Da LogP -0.13 TPSA 101.1	✓ Ro5	✓ Clean	`c1ccc(cc1)CN2C(=C(C(=O)NC2=O)N)O`
942	4B42 2.50 Å Open crystal	316.4 Da LogP 1.20 TPSA 101.2	✓ Ro5	✓ Clean	`CCCCN1C(=C(C(=O)NC1=O)N(C)C(=O)c2ccccc2)N`
BBE	4B5B 2.06 Å Open crystal	400.5 Da LogP 1.30 TPSA 118.3	✓ Ro5	✓ Clean	`Cc1cccc(c1)S(=O)(=O)N(C)C2=C(N(C(=O)NC2=O)Cc3cc…`
BZ0	4B2W 2.36 Å Open crystal	336.4 Da LogP 1.42 TPSA 110.0	✓ Ro5	✓ Clean	`c1ccc(cc1)CN2C(=C(C(=O)NC2=O)NC(=O)c3ccccc3)N`
DAU	1G1L 1.77 Å Open crystal	564.3 Da LogP -3.46 TPSA 276.8	3 viol.	✓ Clean	`CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@]…`
DH5	5FU8 2.20 Å Open crystal	479.4 Da LogP 2.06 TPSA 118.3	✓ Ro5	✓ Clean	`Cc1cc(ccc1Br)CN2C(=C(C(=O)NC2=O)N(C)S(=O)(=O)c3…`
FKH	5FU0 1.90 Å Open crystal	400.5 Da LogP 1.30 TPSA 118.3	✓ Ro5	✓ Clean	`Cc1cccc(c1)CN2C(=C(C(=O)NC2=O)N(C)S(=O)(=O)c3cc…`
GJB	4B4B 2.10 Å Open crystal	232.2 Da LogP 0.70 TPSA 66.5	✓ Ro5	✓ Clean	`c1ccc(cc1)CCN2C(=O)CC(=O)NC2=O`
HKX	5FUH 1.60 Å Open crystal	465.3 Da LogP 1.75 TPSA 118.3	✓ Ro5	✓ Clean	`CN(C1=C(N(C(=O)NC1=O)Cc2cccc(c2)Br)N)S(=O)(=O)c…`
HNR	4ARW 2.20 Å Open crystal	352.4 Da LogP 0.74 TPSA 118.3	✓ Ro5	✓ Clean	`CCCCN1C(=C(C(=O)NC1=O)N(C)S(=O)(=O)c2ccccc2)N`
JWT	4B4M 2.35 Å Open crystal	404.4 Da LogP 1.13 TPSA 118.3	✓ Ro5	✓ Clean	`CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)N)S(=O)(=O)c3ccc…`
KDT	5FTV 2.21 Å Open crystal	465.3 Da LogP 1.75 TPSA 118.3	✓ Ro5	✓ Clean	`CN(C1=C(N(C(=O)NC1=O)Cc2ccc(cc2)Br)N)S(=O)(=O)c…`
KKT	4B4G 2.50 Å Open crystal	366.4 Da LogP 0.73 TPSA 118.3	✓ Ro5	✓ Clean	`CCCCS(=O)(=O)N(C)C1=C(N(C(=O)NC1=O)Cc2ccccc2)N`
LD6	5FYE 2.40 Å Open crystal	404.4 Da LogP 1.13 TPSA 118.3	✓ Ro5	✓ Clean	`CN(C1=C(N(C(=O)NC1=O)Cc2cccc(c2)F)N)S(=O)(=O)c3…`
M9Z	6T37 2.08 Å Open crystal	524.6 Da LogP 0.96 TPSA 161.0	1 viol.	✓ Clean	`CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)NCCCn3cc(nn3)CN)…`
MBK	6T38 2.15 Å Open crystal	536.5 Da LogP 2.32 TPSA 130.3	1 viol.	✓ Clean	`CN(C1=C(N(C(=O)NC1=O)Cc2ccc(cc2)Br)NCCCCN)S(=O)…`
N5Y	4ASY 2.30 Å Open crystal	350.4 Da LogP 1.44 TPSA 101.2	✓ Ro5	✓ Clean	`CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)N)C(=O)c3ccccc3`
N6A	4ASJ 2.25 Å Open crystal	386.4 Da LogP 0.99 TPSA 118.3	✓ Ro5	✓ Clean	`CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)N)S(=O)(=O)c3ccc…`
NIQ	4B2X 1.70 Å Open crystal	266.3 Da LogP 1.27 TPSA 92.9	✓ Ro5	✓ Clean	`CCCCN1C(=C(C(=O)NC1=O)NC2CCCC2)N`
NVQ	6TQG 2.45 Å Open crystal	536.5 Da LogP 2.19 TPSA 116.3	1 viol.	✓ Clean	`CNCCCNC1=C(C(=O)NC(=O)N1Cc2ccc(cc2)Br)N(C)S(=O)…`
NWL	4B3U 1.80 Å Open crystal	260.3 Da LogP 0.60 TPSA 92.9	✓ Ro5	✓ Clean	`CCNC1=C(N(C(=O)NC1=O)Cc2ccccc2)N`
P3I	5FTS 2.20 Å Open crystal	465.3 Da LogP 1.75 TPSA 118.3	✓ Ro5	✓ Clean	`CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2Br)N)S(=O)(=O)c3c…`
TRH	1G3L 2.70 Å Open crystal	548.3 Da LogP -2.43 TPSA 256.5	3 viol.	✓ Clean	`C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[P@](=O)(O)…`
TTP	1G2V 2.60 Å Open crystal	482.2 Da LogP -1.16 TPSA 244.1	2 viol.	✓ Clean	`CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@]…`
Y46	3ZLK 1.95 Å Open crystal	372.4 Da LogP 0.97 TPSA 127.0	✓ Ro5	✓ Clean	`c1ccc(cc1)CN2C(=C(C(=O)NC2=O)NS(=O)(=O)c3ccccc3…`

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
DGT	3PKQ	P26393	507.2 Da LogP -1.31 TPSA 278.9	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O…`
DTP	3PKP	P26393	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@]…`
THM	5IDT	A4JIV2	242.2 Da LogP -1.51 TPSA 104.6	✓ Ro5	✓ Clean	`CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O`
UPG	1IIN	P26393	566.3 Da LogP -4.79 TPSA 297.0	3 viol.	✓ Clean	`C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)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).

No ChEMBL hits found through similar proteins.

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
ZINC13507072	1.000	482.2 Da LogP -1.16 TPSA 244.1	2 viol.	✓ Clean	`Cc1cn([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)O[P@…`
ZINC14140848	1.000	352.4 Da LogP 0.74 TPSA 118.3	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(C)S(=O)(=O)c2ccccc2)c(=O)[nH]c1=O`
ZINC17083504	1.000	233.2 Da LogP -0.13 TPSA 101.1	✓ Ro5	✓ Clean	`Nc1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O`
ZINC3246457	1.000	266.3 Da LogP 1.27 TPSA 92.9	✓ Ro5	✓ Clean	`CCCCn1c(N)c(NC2CCCC2)c(=O)[nH]c1=O`
ZINC3276805	1.000	260.3 Da LogP 0.60 TPSA 92.9	✓ Ro5	✓ Clean	`CCNc1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O`
ZINC33979251	1.000	482.2 Da LogP -1.16 TPSA 244.1	2 viol.	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@…`
ZINC4344385	1.000	232.2 Da LogP 0.70 TPSA 66.5	✓ Ro5	✓ Clean	`O=C1CC(=O)N(CCc2ccccc2)C(=O)N1`
ZINC7688373	1.000	350.4 Da LogP 1.44 TPSA 101.2	✓ Ro5	✓ Clean	`CN(C(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O`
ZINC7799558	1.000	316.4 Da LogP 1.20 TPSA 101.2	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(C)C(=O)c2ccccc2)c(=O)[nH]c1=O`
ZINC12503053	0.959	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC33979243	0.959	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC33979244	0.959	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)OP(=O)…`
ZINC33979245	0.959	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)OP(=…`
ZINC33979246	0.959	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC8215882	0.959	402.2 Da LogP -1.28 TPSA 197.6	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC6552309	0.844	378.4 Da LogP 2.01 TPSA 101.2	✓ Ro5	✓ Clean	`CCc1ccc(C(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=…`
ZINC111459735	0.836	481.2 Da LogP -1.20 TPSA 249.9	2 viol.	✓ Clean	`Cc1cn([C@@H]2C[C@H](N)[C@H](CO[P@@](=O)(O)O[P@@…`
ZINC138164075	0.836	498.2 Da LogP 0.21 TPSA 227.1	2 viol.	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@…`
ZINC142512519	0.818	498.2 Da LogP 0.21 TPSA 227.1	2 viol.	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@…`
ZINC7799574	0.809	330.4 Da LogP 1.50 TPSA 101.2	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(C)C(=O)c2ccc(C)cc2)c(=O)[nH]c1=O`
ZINC9245373	0.809	428.5 Da LogP 0.85 TPSA 135.3	✓ Ro5	✓ Clean	`CN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1c(N)n(Cc2ccccc2)…`
ZINC3269772	0.805	274.3 Da LogP 0.99 TPSA 92.9	✓ Ro5	✓ Clean	`CCCNc1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O`
ZINC13523519	0.804	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)c(…`
ZINC1532628	0.804	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=…`
ZINC1678872	0.804	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O…`
ZINC2047010	0.804	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=O…`
ZINC3870253	0.804	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O…`
ZINC3870254	0.804	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)…`
ZINC6523446	0.804	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=…`
ZINC113218151	0.800	486.1 Da LogP -1.33 TPSA 244.1	2 viol.	✓ Clean	`O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@](=O)…`
ZINC80168152	0.800	486.1 Da LogP -1.33 TPSA 244.1	2 viol.	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO[P@@](=O…`
ZINC5861124	0.792	395.4 Da LogP 1.35 TPSA 144.3	✓ Ro5	✓ Clean	`CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1c(N)n(Cc2ccccc…`
ZINC7764539	0.792	330.4 Da LogP 1.59 TPSA 101.2	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(CC)C(=O)c2ccccc2)c(=O)[nH]c1=O`
ZINC7799530	0.792	395.3 Da LogP 1.96 TPSA 101.2	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(C)C(=O)c2ccc(Br)cc2)c(=O)[nH]c1=O`
ZINC7799632	0.792	344.4 Da LogP 1.76 TPSA 101.2	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(C)C(=O)c2ccc(CC)cc2)c(=O)[nH]c1=O`
ZINC8704564	0.792	317.3 Da LogP 0.59 TPSA 114.1	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(C)C(=O)c2ccncc2)c(=O)[nH]c1=O`
ZINC59206718	0.786	498.2 Da LogP -1.98 TPSA 264.4	2 viol.	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO[P@@](=O…`
ZINC14656277	0.776	372.5 Da LogP 2.49 TPSA 101.2	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(C)C(=O)c2ccc(C(C)(C)C)cc2)c(=O)[n…`
ZINC9463446	0.776	443.5 Da LogP 2.85 TPSA 106.1	✓ Ro5	Alert	`Cc1ccc(C)n1-c1ccc(C(=O)N(C)c2c(N)n(Cc3ccccc3)c(…`
ZINC3226347	0.775	322.4 Da LogP 1.78 TPSA 92.9	✓ Ro5	✓ Clean	`Nc1c(NCc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1`
ZINC138954515	0.772	496.2 Da LogP -1.66 TPSA 261.2	2 viol.	✓ Clean	`O=Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P…`
ZINC339576	0.767	288.3 Da LogP 0.15 TPSA 101.2	✓ Ro5	✓ Clean	`CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O`
ZINC3885656	0.767	288.4 Da LogP 1.38 TPSA 92.9	✓ Ro5	✓ Clean	`CCCCNc1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O`
ZINC14227155	0.765	442.3 Da LogP 1.80 TPSA 101.2	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(C)C(=O)c2cccc(I)c2)c(=O)[nH]c1=O`
ZINC7799617	0.765	334.4 Da LogP 1.33 TPSA 101.2	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(C)C(=O)c2cccc(F)c2)c(=O)[nH]c1=O`
ZINC8724791	0.765	359.4 Da LogP 1.26 TPSA 104.4	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(C)C(=O)c2cccc(N(C)C)c2)c(=O)[nH]c…`
ZINC9450513	0.765	350.8 Da LogP 1.85 TPSA 101.2	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(C)C(=O)c2cccc(Cl)c2)c(=O)[nH]c1=O`
ZINC8429382	0.761	317.3 Da LogP 0.33 TPSA 113.2	✓ Ro5	✓ Clean	`CCNC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O`
ZINC13120873	0.760	442.5 Da LogP 3.24 TPSA 110.4	✓ Ro5	✓ Clean	`CN(C(=O)c1cccc(Oc2ccccc2)c1)c1c(N)n(Cc2ccccc2)c…`
ZINC8849862	0.760	373.4 Da LogP 1.15 TPSA 130.3	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(C)C(=O)c2ccc(NC(C)=O)cc2)c(=O)[nH…`

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.