Protein profile

KP13_31537

Cytidine deaminase

Genome: KpKP13

Gene: cdd AHE43580.1 Structure source: Experimental + ColabFold UniProt A6TBN1

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Amino acids 294

Annotations 5

Features 31

PDB binders 9

Druggability 0.587

Overview

Basic information about this protein and its source genome.

Accession: KP13_31537
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: cdd AHE43580.1
Status: annotated
Amino acids: 294
Structure source: Experimental + ColabFold

GO:0008270 Binding to a zinc ion (Zn). GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc. GO:0009972 OBSOLETE. The removal of amino group in the presence of water. 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+.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 33.036
Human E-value: 8.18e-10
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 46.479
DEG E-value: 2.94e-84
Localization: Unknown
ColabFold pLDDT: 98.34

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 0.519 · Pocket 1

P2Rank 0.349 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 120 / 4744 genomes with a hit

Normalized 0.025

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

GO:0008270 Binding to a zinc ion (Zn).
GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.
GO:0009972 OBSOLETE. The removal of amino group in the presence of water.
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+.

Sequence Features

Domain/signature hits from InterPro and related databases.

31 records

Show feature table

Start	End	DB	Term	Name
14	293	PIRSF	PIRSF006334	Cdd_plus_pseudo
152	293	SUPERFAMILY	SSF53927	Cytidine deaminase-like
152	293	InterPro	IPR016193	Cytidine deaminase-like
102	136	ProSitePatterns	PS00903	Cytidine and deoxycytidylate deaminases zinc-binding region signature.
102	136	InterPro	IPR016192	APOBEC/CMP deaminase, zinc-binding
1	18	Phobius	SIGNAL_PEPTIDE	Signal peptide region
5	13	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
1	149	SUPERFAMILY	SSF53927	Cytidine deaminase-like
1	149	InterPro	IPR016193	Cytidine deaminase-like
180	294	Gene3D	G3DSA:3.40.140.10	Cytidine Deaminase, domain 2
188	234	PANTHER	PTHR11644	CYTIDINE DEAMINASE
69	152	CDD	cd01283	cytidine_deaminase
14	18	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
48	168	ProSiteProfiles	PS51747	Cytidine and deoxycytidylate deaminases domain profile.
48	168	InterPro	IPR002125	Cytidine and deoxycytidylate deaminase domain
1	292	Hamap	MF_01558	Cytidine deaminase [cdd].
1	292	InterPro	IPR020797	Cytidine deaminase, bacteria
60	139	Pfam	PF00383	Cytidine and deoxycytidylate deaminase zinc-binding region
60	139	InterPro	IPR002125	Cytidine and deoxycytidylate deaminase domain
19	294	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
185	292	FunFam	G3DSA:3.40.140.10:FF:000006	Cytidine deaminase
157	276	Pfam	PF08211	Cytidine and deoxycytidylate deaminase zinc-binding region
157	276	InterPro	IPR013171	Cytidine/deoxycytidylate deaminase, zinc-binding domain
31	284	NCBIfam	TIGR01355	cytidine deaminase
31	284	InterPro	IPR006263	Cytidine deaminase, homodimeric
29	179	FunFam	G3DSA:3.40.140.10:FF:000007	Cytidine deaminase
1	4	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
29	179	Gene3D	G3DSA:3.40.140.10	Cytidine Deaminase, domain 2
186	294	ProSiteProfiles	PS51747	Cytidine and deoxycytidylate deaminases domain profile.
186	294	InterPro	IPR002125	Cytidine and deoxycytidylate deaminase domain
193	252	CDD	cd01283	cytidine_deaminase

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 KP13_31537	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
1				0.519

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				3.54	0.13
2				0.42	0.0

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.