Protein profile

KP13_03593

Phosphoribosylaminoimidazole carboxylase catalytic subunit

Genome: KpKP13

Gene: purE AHE45936.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GJC7

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Amino acids 169

Annotations 3

Features 15

PDB binders 9

Druggability 0.468

Overview

Basic information about this protein and its source genome.

Accession: KP13_03593
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: purE AHE45936.1
Status: annotated
Amino acids: 169
Structure source: AlphaFold + ColabFold

5.4.99.18

GO:0006189 The chemical reactions and pathways resulting in the formation of IMP, inosine monophosphate, by the stepwise assembly of a purine ring on ribose 5-phosphate. GO:0034023 Catalysis of the reaction: 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole = 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 26.389
Human E-value: 1.36e-07
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 66.667
DEG E-value: 1.28e-74
Localization: Unknown
ColabFold pLDDT: 95.93

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 0.468

Structure A0A0H3GJC7

Pocket Pocket 12

P2Rank 0.235

Structure A0A0H3GJC7

Pocket Pocket 1

ColabFold model

FPocket 0.534 · Pocket 10

P2Rank 0.2 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 1393 / 4744 genomes with a hit

Normalized 0.294

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 2 GO

Enzyme Commission (EC)

5.4.99.18

Gene Ontology (GO)

GO:0006189 The chemical reactions and pathways resulting in the formation of IMP, inosine monophosphate, by the stepwise assembly of a purine ring on ribose 5-phosphate.
GO:0034023 Catalysis of the reaction: 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole = 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate.

Sequence Features

Domain/signature hits from InterPro and related databases.

15 records

Show feature table

Start	End	DB	Term	Name
5	166	PIRSF	PIRSF001338	AIR_carboxylase
5	166	InterPro	IPR024694	PurE, prokaryotic type
10	163	NCBIfam	TIGR01162	5-(carboxyamino)imidazole ribonucleotide mutase
10	163	InterPro	IPR000031	PurE domain
10	157	Pfam	PF00731	AIR carboxylase
10	157	InterPro	IPR000031	PurE domain
9	165	SUPERFAMILY	SSF52255	N5-CAIR mutase (phosphoribosylaminoimidazole carboxylase, PurE)
3	164	PANTHER	PTHR23046	PHOSPHORIBOSYLAMINOIMIDAZOLE CARBOXYLASE CATALYTIC SUBUNIT
3	164	InterPro	IPR024694	PurE, prokaryotic type
8	159	SMART	SM01001	AIRC_2
8	159	InterPro	IPR000031	PurE domain
1	169	Gene3D	G3DSA:3.40.50.1970	-
1	169	FunFam	G3DSA:3.40.50.1970:FF:000004	N5-carboxyaminoimidazole ribonucleotide mutase
10	163	Hamap	MF_01929	N5-carboxyaminoimidazole ribonucleotide mutase [purE].
10	163	InterPro	IPR033747	Class I PurE

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_A0A0H3GJC7	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03593	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
12				0.468

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				2.53	0.071
2				1.08	0.007

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
10				0.534

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				2.22	0.054
2				1.67	0.028

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.

82 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
AIR	1D7A	P0AG18	295.2 Da LogP -1.81 TPSA 160.3	✓ Ro5	✓ Clean	`c1c(n(cn1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(…`
ANP	6YB9	P22234	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
C2R	2NSJ	P0AG18	339.2 Da LogP -2.11 TPSA 197.6	1 viol.	✓ Clean	`c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O…`
CO2	2H31	P22234	44.0 Da LogP -0.58 TPSA 34.1	✓ Ro5	✓ Clean	`C(=O)=O`
F6R	3OPQ	Q5NGE9	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O`
ICR	2FWP	Q2QJL3	339.2 Da LogP -2.68 TPSA 193.2	1 viol.	✓ Clean	`[H]/N=C\1/[C@@H](N=CN1[C@H]2[C@@H]([C@@H]([C@H]…`
NIA	2ATE	P0AG18	340.2 Da LogP -1.90 TPSA 203.4	✓ Ro5	✓ Clean	`c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O…`
OK8	6YB8	P22234	454.3 Da LogP -3.15 TPSA 264.0	2 viol.	✓ Clean	`c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O…`
RLK	7ALE	P22234	515.4 Da LogP 1.68 TPSA 125.0	1 viol.	✓ Clean	`CN(C)CCCS(=O)(=O)N1CCN(CC1)c2ccc(c(c2)NC(=O)c3c…`

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
CHEMBL4439335	P22234	8.00	411.9 Da LogP 3.23 TPSA 96.4	✓ Ro5	✓ Clean	`Nc1nc(C(=O)Nc2cc(-c3ccc(CN4CCNCC4)cc3)ccc2Cl)co1`
CHEMBL4446674	P22234	8.00	388.9 Da LogP 3.03 TPSA 111.0	✓ Ro5	✓ Clean	`CCNCCCn1cc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1`
CHEMBL4518584	P22234	8.00	360.8 Da LogP 2.25 TPSA 111.0	✓ Ro5	✓ Clean	`CNCCn1cc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1`
CHEMBL4536252	P22234	8.00	415.9 Da LogP 3.56 TPSA 106.5	✓ Ro5	✓ Clean	`CN(C)CCCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)…`
CHEMBL4546611	P22234	8.00	443.9 Da LogP 2.66 TPSA 105.5	✓ Ro5	✓ Clean	`CN1CCN(CCCn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)…`
CHEMBL4575613	P22234	8.00	440.9 Da LogP 3.41 TPSA 109.3	✓ Ro5	✓ Clean	`CN1CCC(NCc2ccc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)…`
CHEMBL4593253	P22234	8.00	400.9 Da LogP 3.17 TPSA 111.0	✓ Ro5	✓ Clean	`Nc1nc(C(=O)Nc2cc(-c3cnn(CCCNC4CC4)c3)ccc2Cl)co1`
CHEMBL4444329	P22234	7.60	421.9 Da LogP 3.62 TPSA 106.5	✓ Ro5	✓ Clean	`CN(C)CCCOc1nc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)c…`
CHEMBL4445038	P22234	7.60	426.9 Da LogP 2.97 TPSA 100.5	✓ Ro5	✓ Clean	`CN1CCN(Cc2ccc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)c…`
CHEMBL4446513	P22234	7.60	400.9 Da LogP 3.77 TPSA 93.6	✓ Ro5	✓ Clean	`CN(C)CCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)c…`
CHEMBL4454750	P22234	7.60	402.8 Da LogP 2.56 TPSA 119.4	✓ Ro5	✓ Clean	`CN(C)CCOc1ncc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)c…`
CHEMBL4458444	P22234	7.60	429.9 Da LogP 2.27 TPSA 105.5	✓ Ro5	✓ Clean	`CN1CCN(CCn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)c…`
CHEMBL4462176	P22234	7.60	427.5 Da LogP 3.62 TPSA 106.5	✓ Ro5	✓ Clean	`CSc1ccc(-c2ccc(OCCCN(C)C)nc2)cc1NC(=O)c1coc(N)n1`
CHEMBL4466767	P22234	7.60	457.9 Da LogP 2.24 TPSA 131.3	✓ Ro5	✓ Clean	`CN1CCC(NC(=O)Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4…`
CHEMBL4470155	P22234	7.60	415.9 Da LogP 3.56 TPSA 106.5	✓ Ro5	✓ Clean	`CN(C)CCCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)…`
CHEMBL4473997	P22234	7.60	401.9 Da LogP 3.16 TPSA 106.5	✓ Ro5	✓ Clean	`CN(C)CCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)c…`
CHEMBL4476811	P22234	7.60	471.9 Da LogP 2.44 TPSA 122.5	✓ Ro5	✓ Clean	`CN(C)CCC(=O)N1CC(Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(…`
CHEMBL4516092	P22234	7.60	412.9 Da LogP 2.63 TPSA 109.3	✓ Ro5	✓ Clean	`Nc1nc(C(=O)Nc2cc(-c3ccc(CN4CCNCC4)nc3)ccc2Cl)co1`
CHEMBL4538041	P22234	7.60	471.9 Da LogP 2.58 TPSA 122.5	✓ Ro5	✓ Clean	`CN(C)C1CCN(C(=O)Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N…`
CHEMBL4570990	P22234	7.60	388.9 Da LogP 2.98 TPSA 102.2	✓ Ro5	✓ Clean	`CN(C)CCCn1cc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1`
CHEMBL4585820	P22234	7.60	415.9 Da LogP 1.93 TPSA 114.2	✓ Ro5	✓ Clean	`Nc1nc(C(=O)Nc2cc(-c3cnn(CCN4CCNCC4)c3)ccc2Cl)co1`
CHEMBL4590239	P22234	7.60	431.9 Da LogP 1.70 TPSA 131.3	✓ Ro5	✓ Clean	`CN(C)CCNC(=O)Cn1cc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3…`
CHEMBL554752	P38024	6.41	340.2 Da LogP -1.90 TPSA 203.4	✓ Ro5	✓ Clean	`Nc1c([N+](=O)[O-])cnn1[C@@H]1O[C@H](COP(=O)(O)O…`

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
ZINC100065511	1.000	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C(CO)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O`
ZINC100085043	1.000	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C(CO)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC104869937	1.000	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C(CO)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O`
ZINC13537943	1.000	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C(CO)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O`
ZINC4096533	1.000	339.2 Da LogP -2.11 TPSA 197.6	1 viol.	✓ Clean	`Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H…`
ZINC85994845	1.000	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC5132038	0.897	290.2 Da LogP -3.90 TPSA 185.0	1 viol.	✓ Clean	`O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)…`
ZINC103317774	0.833	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[…`
ZINC12501010	0.833	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)…`
ZINC22048479	0.833	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[…`
ZINC3869390	0.833	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)…`
ZINC3869391	0.833	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O…`
ZINC3869392	0.833	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)…`
ZINC3869393	0.833	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O…`
ZINC4096500	0.833	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)…`
ZINC1529626	0.793	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(CO)[C@H](O)[C@@H](O)COP(=O)(O)O`
ZINC1532567	0.793	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC1532851	0.793	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(CO)[C@@H](O)[C@@H](O)COP(=O)(O)O`
ZINC30320708	0.793	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(CO)[C@@H](O)[C@H](O)COP(=O)(O)O`
ZINC12502210	0.742	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@H](O)[C@H](O)[C@@H](O)COP(=O…`
ZINC12502212	0.742	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@H](O)[C@H](O)[C@H](O)COP(=O)…`
ZINC12502214	0.742	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H](O)COP(=…`
ZINC12502216	0.742	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)COP(=O…`
ZINC4523251	0.742	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H](O)COP(…`
ZINC4523255	0.742	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H](O)COP(=…`
ZINC4523257	0.742	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H](O)COP(=…`
ZINC4523259	0.742	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O…`
ZINC4096553	0.732	454.3 Da LogP -3.15 TPSA 264.0	2 viol.	✓ Clean	`Nc1c(C(=O)N[C@@H](CC(=O)O)C(=O)O)ncn1[C@@H]1O[C…`
ZINC1532902	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC4879884	0.694	260.2 Da LogP -2.02 TPSA 156.9	✓ Ro5	✓ Clean	`Nc1c([N+](=O)[O-])ncn1[C@H]1O[C@@H](CO)[C@@H](O…`
ZINC4879885	0.694	260.2 Da LogP -2.02 TPSA 156.9	✓ Ro5	✓ Clean	`Nc1c([N+](=O)[O-])ncn1[C@@H]1O[C@@H](CO)[C@@H](…`
ZINC4879887	0.694	260.2 Da LogP -2.02 TPSA 156.9	✓ Ro5	✓ Clean	`Nc1c([N+](=O)[O-])ncn1[C@H]1O[C@@H](CO)[C@@H](O…`
ZINC4879888	0.694	260.2 Da LogP -2.02 TPSA 156.9	✓ Ro5	✓ Clean	`Nc1c([N+](=O)[O-])ncn1[C@@H]1O[C@@H](CO)[C@@H](…`
ZINC88466335	0.660	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1c(N)ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H…`
ZINC5809524	0.654	324.2 Da LogP -3.05 TPSA 190.2	✓ Ro5	✓ Clean	`Nc1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]…`
ZINC5809525	0.654	324.2 Da LogP -3.05 TPSA 190.2	✓ Ro5	✓ Clean	`Nc1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H…`
ZINC3593496	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC3593497	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC1532524	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]…`
ZINC16546001	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]…`
ZINC1785780	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H…`
ZINC1785781	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]…`
ZINC3861744	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]…`
ZINC3869480	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]…`
ZINC3869482	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H…`
ZINC3954230	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2…`
ZINC8613159	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@H]2…`
ZINC8952080	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H…`
ZINC9007749	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[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.