Protein profile

KP13_03797

Glucose-1-phosphate thymidylyltransferase in cps region

Genome: KpKP13

Gene: rmlA AHE43665.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GQN6

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Amino acids 289

Annotations 5

Features 16

PDB binders 31

Druggability 0.309

Overview

Basic information about this protein and its source genome.

Accession: KP13_03797
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: rmlA AHE43665.1
Status: annotated
Amino acids: 289
Structure source: AlphaFold + ColabFold

2.7.7.24

GO:0045226 OBSOLETE. The chemical reactions and pathways resulting in the formation of polysaccharides used in extracellular structures. 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:0008879 Catalysis of the reaction: alpha-D-glucose 1-phosphate + dTTP = diphosphate + dTDP-glucose. GO:0046872 Binding to a metal ion.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 34.545
Human E-value: 3.05e-07
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 75.433
DEG E-value: 9.160000000000001e-167
Localization: Cytoplasmic
ColabFold pLDDT: 96.72

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 0.309

Structure A0A0H3GQN6

Pocket Pocket 17

P2Rank 0.908

Structure A0A0H3GQN6

Pocket Pocket 1

ColabFold model

FPocket 0.626 · Pocket 2

P2Rank 0.902 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 2366 / 4744 genomes with a hit

Normalized 0.499

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Enzyme Commission (EC)

2.7.7.24

Gene Ontology (GO)

GO:0045226 OBSOLETE. The chemical reactions and pathways resulting in the formation of polysaccharides used in extracellular structures.
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:0008879 Catalysis of the reaction: alpha-D-glucose 1-phosphate + dTTP = diphosphate + dTDP-glucose.
GO:0046872 Binding to a metal ion.

Sequence Features

Domain/signature hits from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
54	289	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	289	Gene3D	G3DSA:3.90.550.10	Spore Coat Polysaccharide Biosynthesis Protein SpsA; Chain A
1	289	InterPro	IPR029044	Nucleotide-diphospho-sugar transferases
2	238	Pfam	PF00483	Nucleotidyl transferase
2	238	InterPro	IPR005835	Nucleotidyl transferase domain
34	53	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	289	FunFam	G3DSA:3.90.550.10:FF:000023	Glucose-1-phosphate thymidylyltransferase
2	286	NCBIfam	TIGR01207	glucose-1-phosphate thymidylyltransferase RfbA
2	286	InterPro	IPR005907	Glucose-1-phosphate thymidylyltransferase, short form
1	240	CDD	cd02538	G1P_TT_short
1	240	InterPro	IPR005907	Glucose-1-phosphate thymidylyltransferase, short form
1	288	PANTHER	PTHR43532	GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE
1	288	InterPro	IPR005907	Glucose-1-phosphate thymidylyltransferase, short form
1	287	SUPERFAMILY	SSF53448	Nucleotide-diphospho-sugar transferases
1	287	InterPro	IPR029044	Nucleotide-diphospho-sugar transferases
1	33	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.

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_A0A0H3GQN6	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03797	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
17				0.309

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	18.85	0.831
2	5.01	0.228
3	2.11	0.048

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				0.626

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	18.0	0.812
2	6.6	0.334
3	1.64	0.027
4	1.08	0.007

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.

81 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
4WF	3ZLL	Q9HU22	233.2 Da LogP -0.13 TPSA 101.1	✓ Ro5	✓ Clean	`c1ccc(cc1)CN2C(=C(C(=O)NC2=O)N)O`
942	4B42	Q9HU22	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	Q9HU22	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	Q9HU22	336.4 Da LogP 1.42 TPSA 110.0	✓ Ro5	✓ Clean	`c1ccc(cc1)CN2C(=C(C(=O)NC2=O)NC(=O)c3ccccc3)N`
DAU	4HO5	Q9AGY4	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@]…`
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…`
DH5	5FU8	Q9HU22	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…`
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@]…`
FKH	5FU0	Q9HU22	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…`
GDU	4HO9	Q9AGY4	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…`
GJB	4B4B	Q9HU22	232.2 Da LogP 0.70 TPSA 66.5	✓ Ro5	✓ Clean	`c1ccc(cc1)CCN2C(=O)CC(=O)NC2=O`
HKX	5FUH	Q9HU22	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	Q9HU22	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	Q9HU22	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	Q9HU22	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	Q9HU22	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	Q9HU22	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	Q9HU22	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	Q9HU22	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	Q9HU22	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	Q9HU22	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	Q9HU22	266.3 Da LogP 1.27 TPSA 92.9	✓ Ro5	✓ Clean	`CCCCN1C(=C(C(=O)NC1=O)NC2CCCC2)N`
NVQ	6TQG	Q9HU22	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	Q9HU22	260.3 Da LogP 0.60 TPSA 92.9	✓ Ro5	✓ Clean	`CCNC1=C(N(C(=O)NC1=O)Cc2ccccc2)N`
P3I	5FTS	Q9HU22	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…`
THM	4HO2	Q9AGY4	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`
TRH	1G3L	Q9HU22	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	Q9HU22	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@]…`
UD1	4HOC	Q9AGY4	607.4 Da LogP -4.65 TPSA 305.9	3 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[P@@]…`
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…`
Y46	3ZLK	Q9HU22	372.4 Da LogP 0.97 TPSA 127.0	✓ Ro5	✓ Clean	`c1ccc(cc1)CN2C(=C(C(=O)NC2=O)NS(=O)(=O)c3ccccc3…`

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
ZINC13434881	1.000	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@H](CO[P@@](=O)(…`
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…`

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.