Protein profile

VK055_4939

cytidine deaminase

Genome: KpATCC43816

Gene: cdd AIK83465.1 Structure source: Experimental + ColabFold UniProt A6TBN1

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Amino acids 286

Annotations 5

Features 26

PDB binders 9

Druggability 0.587

Overview

Basic information about this protein and its source genome.

Accession: VK055_4939
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: cdd AIK83465.1
Status: annotated
Amino acids: 286
Structure source: Experimental + ColabFold

GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic. GO:0004126 Catalysis of the reaction: cytidine + H+ + H2O = uridine + NH4 and deoxycytidine + H+ + H2O = deoxyuridine + NH4+. GO:0008270 Binding to a zinc ion (Zn). GO:0009972 OBSOLETE. The removal of amino group in the presence of water. GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 33.036
Human E-value: 8.75e-10
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 51.19
DEG E-value: 1.63e-82
Localization: Unknown
ColabFold pLDDT: 98.21

Selected Druggability evidence

PDB experimental structure

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 0.587

Structure 6K63

Pocket Pocket 3

P2Rank 0.479

Structure 6K63

Pocket Pocket 1

ColabFold model

FPocket 0.615 · Pocket 5

P2Rank 0.338 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 123 / 4744 genomes with a hit

Normalized 0.026

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.
GO:0004126 Catalysis of the reaction: cytidine + H+ + H2O = uridine + NH4 and deoxycytidine + H+ + H2O = deoxyuridine + NH4+.
GO:0008270 Binding to a zinc ion (Zn).
GO:0009972 OBSOLETE. The removal of amino group in the presence of water.
GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.

Sequence Features

Domain/signature hits from InterPro and related databases.

26 records

Show feature table

Start	End	DB	Term	Name
172	286	Gene3D	G3DSA:3.40.140.10	Cytidine Deaminase, domain 2
1	284	Hamap	MF_01558	Cytidine deaminase [cdd].
1	284	InterPro	IPR020797	Cytidine deaminase, bacteria
178	286	ProSiteProfiles	PS51747	Cytidine and deoxycytidylate deaminases domain profile.
178	286	InterPro	IPR002125	Cytidine and deoxycytidylate deaminase domain
144	285	SUPERFAMILY	SSF53927	Cytidine deaminase-like
144	285	InterPro	IPR016193	Cytidine deaminase-like
61	144	CDD	cd01283	cytidine_deaminase
94	128	ProSitePatterns	PS00903	Cytidine and deoxycytidylate deaminases zinc-binding region signature.
94	128	InterPro	IPR016192	APOBEC/CMP deaminase, zinc-binding
180	226	PANTHER	PTHR11644	CYTIDINE DEAMINASE
23	276	NCBIfam	TIGR01355	cytidine deaminase
23	276	InterPro	IPR006263	Cytidine deaminase, homodimeric
177	284	FunFam	G3DSA:3.40.140.10:FF:000006	Cytidine deaminase
6	141	SUPERFAMILY	SSF53927	Cytidine deaminase-like
6	141	InterPro	IPR016193	Cytidine deaminase-like
40	160	ProSiteProfiles	PS51747	Cytidine and deoxycytidylate deaminases domain profile.
40	160	InterPro	IPR002125	Cytidine and deoxycytidylate deaminase domain
6	285	PIRSF	PIRSF006334	Cdd_plus_pseudo
185	244	CDD	cd01283	cytidine_deaminase
52	131	Pfam	PF00383	Cytidine and deoxycytidylate deaminase zinc-binding region
52	131	InterPro	IPR002125	Cytidine and deoxycytidylate deaminase domain
21	171	FunFam	G3DSA:3.40.140.10:FF:000007	Cytidine deaminase
21	171	Gene3D	G3DSA:3.40.140.10	Cytidine Deaminase, domain 2
149	268	Pfam	PF08211	Cytidine and deoxycytidylate deaminase zinc-binding region
149	268	InterPro	IPR013171	Cytidine/deoxycytidylate deaminase, zinc-binding domain

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

1 + 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 6K63	X-ray	20.00 Å	-	—	PDBe RCSB PDBj File	Viewing
ColabFold VK055_4939	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
1				0.953
4				0.776
2				0.697

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	90.71	0.995
2	23.46	0.889
3	23.22	0.887
4	7.16	0.372
5	6.17	0.307

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				0.615

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				3.62	0.135
2				3.59	0.134

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.

75 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
CTD	1ALN	P0ABF6	242.2 Da LogP -1.96 TPSA 117.9	✓ Ro5	✓ Clean	`C1=CN(C(=O)C=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`
CTN	2FR6	P56389	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`
DHZ	1CTT	P0ABF6	230.2 Da LogP -2.04 TPSA 102.3	✓ Ro5	✓ Clean	`C1C=CN(C(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)…`
NH3	2FR6	P56389	17.0 Da LogP 0.16 TPSA 35.0	✓ Ro5	✓ Clean	`N`
THU	1JTK	P19079	230.2 Da LogP -1.60 TPSA 99.1	✓ Ro5	✓ Clean	`C1CN(C(=O)NC1=O)C2C[C@@H]([C@H](O2)CO)O`
TYU	2FR5	P56389	248.2 Da LogP -2.84 TPSA 122.5	✓ Ro5	✓ Clean	`C1CN(C(=O)N[C@@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O…`
URD	1ZAB	P56389	243.2 Da LogP -2.26 TPSA 107.3	✓ Ro5	✓ Clean	`C1C(=O)C=CN(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`
URI	2FR6	P56389	244.2 Da LogP -2.85 TPSA 124.8	✓ Ro5	✓ Clean	`C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`
ZEB	1CTU	P0ABF6	246.2 Da LogP -2.72 TPSA 122.5	✓ Ro5	✓ Clean	`C1=CN(C(=O)N[C@@H]1O)C2[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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL604436	P56389	10.00	286.3 Da LogP -3.54 TPSA 130.1	✓ Ro5	✓ Clean	`OC[C@H]1OC(N2C=NC3C(O)CN=CNC32)[C@H](O)[C@@H]1O`
CHEMBL2311129	P56389	7.70	262.3 Da LogP -2.80 TPSA 122.5	✓ Ro5	✓ Clean	`O=C1NCC(O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
CHEMBL610997	P56389	7.16	244.2 Da LogP -1.99 TPSA 102.3	✓ Ro5	✓ Clean	`O=C1NCC=CCN1C1O[C@H](CO)[C@@H](O)[C@H]1O`
CHEMBL3658871	P32320	7.00	244.2 Da LogP -1.99 TPSA 102.3	✓ Ro5	✓ Clean	`O=C1NCC=CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
CHEMBL3658873	P32320	6.85	246.2 Da LogP -1.02 TPSA 82.0	✓ Ro5	✓ Clean	`O=C1NCC=CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F`
CHEMBL2311128	P56389	6.82	248.2 Da LogP -2.84 TPSA 122.5	✓ Ro5	✓ Clean	`O=C1NC(O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
CHEMBL3237548	P32320	6.70	250.2 Da LogP -1.86 TPSA 102.3	✓ Ro5	✓ Clean	`O=C1N[C@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H…`
CHEMBL3665107	P32320	6.70	250.2 Da LogP -1.86 TPSA 102.3	✓ Ro5	✓ Clean	`O=C1N[C@H](O)CCN1C1O[C@H](CO)[C@@H](O)[C@@H]1F`
CHEMBL3658870	P32320	6.62	264.2 Da LogP -0.72 TPSA 82.0	✓ Ro5	✓ Clean	`O=C1NCC=CCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F`
CHEMBL2367576	P56389	6.52	246.3 Da LogP -1.77 TPSA 102.3	✓ Ro5	✓ Clean	`O=C1NCCCCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
CHEMBL3237547	P32320	6.40	268.2 Da LogP -1.57 TPSA 102.3	✓ Ro5	✓ Clean	`O=C1N[C@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F…`
CHEMBL3237549	P32320	6.40	250.2 Da LogP -1.86 TPSA 102.3	✓ Ro5	✓ Clean	`O=C1N[C@H](O)CCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@@…`
CHEMBL3665106	P32320	6.40	268.2 Da LogP -1.57 TPSA 102.3	✓ Ro5	✓ Clean	`O=C1N[C@H](O)CCN1C1O[C@H](CO)[C@@H](O)C1(F)F`
CHEMBL3665108	P32320	6.40	268.2 Da LogP -1.57 TPSA 102.3	✓ Ro5	✓ Clean	`O=C1NC(O)CCN1C1O[C@H](CO)[C@@H](O)C1(F)F`
CHEMBL3665114	P32320	6.40	250.2 Da LogP -1.86 TPSA 102.3	✓ Ro5	✓ Clean	`O=C1N[C@H](O)CCN1C1O[C@H](CO)[C@@H](O)[C@H]1F`
CHEMBL605877	P56389	6.40	260.2 Da LogP -2.67 TPSA 122.5	✓ Ro5	✓ Clean	`O=C1NC(CO)C=CN1C1O[C@H](CO)[C@@H](O)[C@H]1O`

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
ZINC11525575	1.000	244.2 Da LogP -2.85 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[n…`
ZINC11525576	1.000	244.2 Da LogP -2.85 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[…`
ZINC1446448	1.000	244.2 Da LogP -2.85 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[…`
ZINC2565479	1.000	244.2 Da LogP -2.85 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O…`
ZINC2583633	1.000	244.2 Da LogP -2.85 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)…`
ZINC3834164	1.000	244.2 Da LogP -2.85 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O…`
ZINC3870261	1.000	244.2 Da LogP -2.85 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)…`
ZINC3870262	1.000	244.2 Da LogP -2.85 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O…`
ZINC3870263	1.000	244.2 Da LogP -2.85 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O…`
ZINC3870264	1.000	244.2 Da LogP -2.85 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=…`
ZINC3870927	1.000	242.2 Da LogP -1.96 TPSA 117.9	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)c1`
ZINC6091549	1.000	244.2 Da LogP -2.85 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)[…`
ZINC6524831	1.000	244.2 Da LogP -2.85 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)…`
ZINC7998085	1.000	244.2 Da LogP -2.85 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)…`
ZINC8613151	1.000	244.2 Da LogP -2.85 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)…`
ZINC8613153	1.000	244.2 Da LogP -2.85 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[…`
ZINC895165	1.000	244.2 Da LogP -2.85 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)…`
ZINC13546398	0.800	246.2 Da LogP -1.87 TPSA 104.5	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2F)c(=O)[…`
ZINC17174165	0.800	246.2 Da LogP -1.87 TPSA 104.5	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O…`
ZINC195751891	0.800	246.2 Da LogP -1.87 TPSA 104.5	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)…`
ZINC21999985	0.800	246.2 Da LogP -1.87 TPSA 104.5	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2F)c(=O)…`
ZINC2570870	0.800	246.2 Da LogP -1.87 TPSA 104.5	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[…`
ZINC2572671	0.800	246.2 Da LogP -1.87 TPSA 104.5	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2F)c(=O)…`
ZINC26657838	0.800	243.2 Da LogP -2.89 TPSA 130.6	✓ Ro5	✓ Clean	`N[C@@H]1[C@H](O)[C@@H](CO)O[C@@H]1n1ccc(=O)[nH]…`
ZINC26657844	0.800	243.2 Da LogP -2.89 TPSA 130.6	✓ Ro5	✓ Clean	`N[C@H]1[C@H](O)[C@@H](CO)O[C@@H]1n1ccc(=O)[nH]c…`
ZINC34085613	0.800	243.2 Da LogP -2.89 TPSA 130.6	✓ Ro5	✓ Clean	`N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c…`
ZINC34248194	0.800	243.2 Da LogP -2.89 TPSA 130.6	✓ Ro5	✓ Clean	`N[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1n1ccc(=O)[nH]c…`
ZINC34248196	0.800	243.2 Da LogP -2.89 TPSA 130.6	✓ Ro5	✓ Clean	`N[C@@H]1[C@H](O)[C@H](CO)O[C@H]1n1ccc(=O)[nH]c1…`
ZINC34248198	0.800	243.2 Da LogP -2.89 TPSA 130.6	✓ Ro5	✓ Clean	`N[C@H]1[C@H](O)[C@H](CO)O[C@@H]1n1ccc(=O)[nH]c1…`
ZINC34248200	0.800	243.2 Da LogP -2.89 TPSA 130.6	✓ Ro5	✓ Clean	`N[C@H]1[C@H](O)[C@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O`
ZINC34248202	0.800	243.2 Da LogP -2.89 TPSA 130.6	✓ Ro5	✓ Clean	`N[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1…`
ZINC4016691	0.800	246.2 Da LogP -1.87 TPSA 104.5	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)…`
ZINC5541271	0.800	246.2 Da LogP -1.87 TPSA 104.5	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2F)c(=O)…`
ZINC5541274	0.800	246.2 Da LogP -1.87 TPSA 104.5	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2F)c(=O…`
ZINC5541275	0.800	246.2 Da LogP -1.87 TPSA 104.5	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2F)c(=O…`
ZINC5541279	0.800	246.2 Da LogP -1.87 TPSA 104.5	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2F)c(=…`
ZINC5106305	0.789	246.2 Da LogP -1.87 TPSA 104.5	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CF)[C@@H](O)[C@H]2O)c(=O)…`
ZINC5106307	0.789	246.2 Da LogP -1.87 TPSA 104.5	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@@H](CF)[C@@H](O)[C@H]2O)c(=O…`
ZINC5106312	0.789	246.2 Da LogP -1.87 TPSA 104.5	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CF)[C@@H](O)[C@@H]2O)c(=O…`
ZINC5106314	0.789	246.2 Da LogP -1.87 TPSA 104.5	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@@H](CF)[C@@H](O)[C@@H]2O)c(=…`
ZINC6524890	0.786	245.2 Da LogP -1.59 TPSA 110.6	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)c(=O)n1`
ZINC85475812	0.786	245.2 Da LogP -1.59 TPSA 110.6	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@H](F)[C@H]2O)c(=O)n1`
ZINC26277487	0.775	246.2 Da LogP -1.87 TPSA 104.5	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO)[C@@H](F)[C@@H]2O)c(=O…`
ZINC28636439	0.775	246.2 Da LogP -1.87 TPSA 104.5	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO)[C@H](F)[C@@H]2O)c(=O)…`
ZINC34268369	0.775	246.2 Da LogP -1.87 TPSA 104.5	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO)[C@H](F)[C@H]2O)c(=O)[…`
ZINC6524827	0.775	246.2 Da LogP -1.87 TPSA 104.5	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)c(=O)…`
ZINC78143070	0.775	246.2 Da LogP -1.87 TPSA 104.5	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CO)[C@H](F)[C@H]2O)c(=O)[…`
ZINC257373216	0.756	257.2 Da LogP -1.91 TPSA 119.8	✓ Ro5	✓ Clean	`CO[C@@H]1[C@H](O)[C@H](CO)O[C@H]1n1ccc(N)nc1=O`
ZINC4556822	0.756	257.2 Da LogP -1.91 TPSA 119.8	✓ Ro5	✓ Clean	`CO[C@H]1[C@@H](n2ccc(N)nc2=O)O[C@@H](CO)[C@H]1O`
ZINC4556824	0.756	257.2 Da LogP -1.91 TPSA 119.8	✓ Ro5	✓ Clean	`CO[C@@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1ccc(N)nc1=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.