Protein profile

KP13_09841

ADP compounds hydrolase nudE

Genome: KpKP13

Gene: nudE ANJ86570.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GYF3

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Amino acids 186

Annotations 5

Features 12

PDB binders 54

Druggability 0.306

Overview

Basic information about this protein and its source genome.

Accession: KP13_09841
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: nudE ANJ86570.1
Status: annotated
Amino acids: 186
Structure source: AlphaFold + ColabFold

GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc. GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0019144 Catalysis of the reaction: ADP-sugar + H2O = AMP + alpha-D-aldose 1-phosphate. GO:0006753 The chemical reactions and pathways involving any phosphorylated nucleoside. GO:0019693 The chemical reactions and pathways involving ribose phosphate, any phosphorylated ribose sugar.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 29.907
Human E-value: 9.5e-09
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 97.0

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 0.306

Structure A0A0H3GYF3

Pocket Pocket 10

P2Rank 0.035

Structure A0A0H3GYF3

Pocket Pocket 1

ColabFold model

FPocket 0.272 · Pocket 14

P2Rank 0.058 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 157 / 4744 genomes with a hit

Normalized 0.033

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0019144 Catalysis of the reaction: ADP-sugar + H2O = AMP + alpha-D-aldose 1-phosphate.
GO:0006753 The chemical reactions and pathways involving any phosphorylated nucleoside.
GO:0019693 The chemical reactions and pathways involving ribose phosphate, any phosphorylated ribose sugar.

Sequence Features

Domain/signature hits from InterPro and related databases.

12 records

Show feature table

Start	End	DB	Term	Name
47	159	Pfam	PF00293	NUDIX domain
47	159	InterPro	IPR000086	NUDIX hydrolase domain
29	175	PANTHER	PTHR11839	UDP/ADP-SUGAR PYROPHOSPHATASE
80	101	ProSitePatterns	PS00893	Nudix box signature.
80	101	InterPro	IPR020084	NUDIX hydrolase, conserved site
8	185	Gene3D	G3DSA:3.90.79.10	Nucleoside Triphosphate Pyrophosphohydrolase
3	181	SUPERFAMILY	SSF55811	Nudix
3	181	InterPro	IPR015797	NUDIX hydrolase-like domain superfamily
8	185	FunFam	G3DSA:3.90.79.10:FF:000006	ADP compounds hydrolase NudE
45	172	ProSiteProfiles	PS51462	Nudix hydrolase domain profile.
45	172	InterPro	IPR000086	NUDIX hydrolase domain
49	179	CDD	cd03424	ADPRase_NUDT5

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_A0A0H3GYF3	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_09841	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
10				0.306

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				1.42	0.018
2				0.69	0.001

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
14				0.272

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				1.44	0.019

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.

109 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
6SU	5QJJ	Q9UKK9	229.3 Da LogP 0.84 TPSA 72.5	✓ Ro5	✓ Clean	`COC(=O)c1cccc(c1)NS(=O)(=O)C`
8DD	3ACA	Q9UKK9	427.2 Da LogP -1.42 TPSA 232.3	2 viol.	✓ Clean	`c1nc(c2c(n1)N(C(=O)N2)[C@H]3C[C@@H]([C@H](O3)CO…`
8GD	3AC9	Q9UKK9	443.2 Da LogP -2.13 TPSA 252.3	2 viol.	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=…`
8OG	3L85	Q9UKK9	363.2 Da LogP -2.25 TPSA 205.8	1 viol.	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=…`
958	5NQR	Q9UKK9	395.4 Da LogP 0.91 TPSA 104.0	✓ Ro5	✓ Clean	`Cc1cccc(c1)c2nnc(o2)Cn3c4c(nc3N(C)C)N(C(=O)N(C4…`
ADV	3BM4	Q9UKK9	557.3 Da LogP -3.17 TPSA 282.3	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
APR	1VHZ	P45799	559.3 Da LogP -3.28 TPSA 291.5	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
AR6	3X0K	Q5SKW5	559.3 Da LogP -3.28 TPSA 291.5	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ELQ	5QJ8	Q9UKK9	240.3 Da LogP 1.35 TPSA 23.6	✓ Ro5	✓ Clean	`CN1CCN(CC1)C(=O)c2ccc(c(c2)F)F`
GQJ	5QJ6	Q9UKK9	239.2 Da LogP 0.03 TPSA 80.0	✓ Ro5	✓ Clean	`COC(=O)[C@@H]1C[C@H](CN1C(=O)c2ccco2)O`
JH4	5QK2	Q9UKK9	109.1 Da LogP 0.52 TPSA 37.8	✓ Ro5	✓ Clean	`CNc1ncccn1`
JJM	5QJL	Q9UKK9	239.3 Da LogP 2.42 TPSA 55.6	✓ Ro5	✓ Clean	`Cc1cccc(c1)Nc2c3cnn(c3ncn2)C`
JMM	5QJ7	Q9UKK9	248.3 Da LogP 0.97 TPSA 53.8	✓ Ro5	✓ Clean	`c1cc(oc1)C(=O)N2CCN(CC2)C(=O)C3CC3`
K04	5QJ4	Q9UKK9	213.3 Da LogP 0.90 TPSA 64.1	✓ Ro5	✓ Clean	`C[C@H]1CCO[C@@H]1C(=O)Nc2cnns2`
K07	5QJB	Q9UKK9	227.7 Da LogP 1.60 TPSA 38.2	✓ Ro5	✓ Clean	`CN(C[C@H]1CCOC1)c2c(cncn2)Cl`
K0A	5QJA	Q9UKK9	210.3 Da LogP 2.00 TPSA 33.2	✓ Ro5	✓ Clean	`Cc1c(nc(s1)C)C(=O)N2CCCC2`
K0D	5QJ9	Q9UKK9	227.3 Da LogP 0.79 TPSA 55.3	✓ Ro5	✓ Clean	`C[C@@H]1CN([C@H](CO1)C)C(=O)c2cnsn2`
K0G	5QJ5	Q9UKK9	213.2 Da LogP 2.73 TPSA 54.0	✓ Ro5	✓ Clean	`c1ccc(cc1)NC(=O)Nc2cccnc2`
K0J	5QJC	Q9UKK9	140.1 Da LogP -0.45 TPSA 70.7	✓ Ro5	✓ Clean	`CCNC(=O)c1c[nH]nn1`
K0M	5QJD	Q9UKK9	206.2 Da LogP 0.97 TPSA 73.0	✓ Ro5	✓ Clean	`Cc1cc(on1)C(=O)Nc2ccn(n2)C`
K0P	5QJE	Q9UKK9	230.3 Da LogP 1.23 TPSA 59.8	✓ Ro5	✓ Clean	`CCn1cc(cn1)CNC(=O)c2cccnc2`
K0S	5QJF	Q9UKK9	248.3 Da LogP 2.14 TPSA 67.8	✓ Ro5	✓ Clean	`CCCc1nnc(s1)NC(=O)c2ccccn2`
K0V	5QJG	Q9UKK9	242.3 Da LogP 1.38 TPSA 58.6	✓ Ro5	✓ Clean	`CC(C)(C)NC(=O)N1CCC(CC1)C(=O)OC`
K0Y	5QJH	Q9UKK9	198.2 Da LogP -0.11 TPSA 81.4	✓ Ro5	✓ Clean	`Cc1cc(no1)C(=O)NCC(=O)OC`
K1A	5QJI	Q9UKK9	225.3 Da LogP 1.27 TPSA 60.9	✓ Ro5	✓ Clean	`Cc1c(c(on1)C)CN2C(=O)SC(=N2)C`
K1D	5QJK	Q9UKK9	175.2 Da LogP 0.56 TPSA 57.7	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)c(ncn2)N3CCC3`
K1G	5QJM	Q9UKK9	205.3 Da LogP 1.21 TPSA 46.8	✓ Ro5	✓ Clean	`CC(C)N(C)c1c2cnn(c2ncn1)C`
K1S	5QJQ	Q9UKK9	205.3 Da LogP 1.28 TPSA 46.3	✓ Ro5	✓ Clean	`CCN(CC)c1cc(nc2n1ncn2)C`
K1V	5QJR	Q9UKK9	170.2 Da LogP -0.27 TPSA 63.4	✓ Ro5	✓ Clean	`CC(=O)N1CCC[C@H](C1)C(=O)N`
K1Y	5QJS	Q9UKK9	248.3 Da LogP 3.30 TPSA 51.2	✓ Ro5	✓ Clean	`Cc1nc(c(s1)NC(=O)OC)c2ccccc2`
K24	5QJT	Q9UKK9	156.2 Da LogP 0.81 TPSA 42.0	✓ Ro5	✓ Clean	`Cc1ncc(s1)C(=O)NC`
K2J	5QJV	Q9UKK9	139.2 Da LogP 0.53 TPSA 47.0	✓ Ro5	✓ Clean	`CNc1nccc(n1)OC`
K2M	5QJW	Q9UKK9	223.2 Da LogP 0.12 TPSA 79.8	✓ Ro5	✓ Clean	`c1cc(oc1)C(=O)N2CCN(CC2)C(=O)N`
K2P	5QJX	Q9UKK9	206.1 Da LogP 2.28 TPSA 46.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)O)OC(F)(F)F`
K2S	5QJY	Q9UKK9	203.3 Da LogP 0.28 TPSA 66.1	✓ Ro5	✓ Clean	`Cc1c(c(n[nH]1)C)S(=O)(=O)N(C)C`
K2V	5QJZ	Q9UKK9	199.3 Da LogP 2.16 TPSA 51.8	✓ Ro5	✓ Clean	`C[C@H](c1ccc(cc1)c2cncnc2)N`
K31	5QK0	Q9UKK9	187.2 Da LogP 2.28 TPSA 54.7	✓ Ro5	✓ Clean	`Cc1c(c(n[nH]1)C)c2ccccc2N`
K34	5QK1	Q9UKK9	152.2 Da LogP 0.93 TPSA 54.5	✓ Ro5	✓ Clean	`c1csc(n1)c2[nH]ncn2`
K3A	5QK3	Q9UKK9	139.2 Da LogP 0.68 TPSA 57.8	✓ Ro5	✓ Clean	`Cc1cc(n[nH]1)NC(=O)C`
K3D	5QK4	Q9UKK9	199.3 Da LogP -0.12 TPSA 52.7	✓ Ro5	✓ Clean	`CCNC(=O)N1CCN(CC1)C(=O)C`
K3J	5QK5	Q9UKK9	137.2 Da LogP 1.22 TPSA 37.8	✓ Ro5	✓ Clean	`CCNc1ccc(nn1)C`
K3P	5QK7	Q9UKK9	210.6 Da LogP 1.66 TPSA 52.8	✓ Ro5	✓ Clean	`Cn1cc(cn1)Oc2c(cncn2)Cl`
K3V	5QK9	Q9UKK9	206.2 Da LogP 0.94 TPSA 64.2	✓ Ro5	✓ Clean	`COc1ccc2c(c1OC)C(=O)NN=C2`
K41	5QJO	Q9UKK9	169.2 Da LogP -0.20 TPSA 72.7	✓ Ro5	✓ Clean	`CC(C)C(=O)Nc1nnn(n1)C`
PG0	5C7Q	Q6MIH8	120.1 Da LogP -0.36 TPSA 38.7	✓ Ro5	✓ Clean	`COCCOCCO`
PW7	5QTL	Q9UKK9	163.1 Da LogP 1.08 TPSA 51.8	✓ Ro5	✓ Clean	`c1cnc(nc1C(F)(F)F)N`
PWA	5QTM	Q9UKK9	164.1 Da LogP 1.06 TPSA 45.8	✓ Ro5	✓ Clean	`c1cc2c(cc1F)N=CNC2=O`
PWD	5QTN	Q9UKK9	136.1 Da LogP 1.70 TPSA 28.7	✓ Ro5	✓ Clean	`c1c[nH]c2c1cc(cn2)F`
PWG	5QTO	Q9UKK9	237.1 Da LogP 2.69 TPSA 30.2	✓ Ro5	✓ Clean	`c1cc(c2nnc(n2c1)C(F)F)C(F)(F)F`
PWJ	5QTP	Q9UKK9	245.6 Da LogP 2.88 TPSA 41.1	✓ Ro5	✓ Clean	`c1cn2cc(c(c(c2n1)Cl)C#N)C(F)(F)F`
PWM	5QTQ	Q9UKK9	164.1 Da LogP 1.06 TPSA 45.8	✓ Ro5	✓ Clean	`c1cc2c(c(c1)F)C(=O)NC=N2`
PWP	5QTR	Q9UKK9	164.1 Da LogP 1.06 TPSA 45.8	✓ Ro5	✓ Clean	`c1cc2c(cc1F)C(=O)NC=N2`
PWS	5QTS	Q9UKK9	224.2 Da LogP 1.52 TPSA 34.9	✓ Ro5	✓ Clean	`CN1C(=O)C=C(N=C1SC)C(F)(F)F`
R5P	1V8T	Q84CU3	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`C(C(C(C(C=O)O)O)O)OP(=O)(O)O`

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
9CH	Q9UKK9	8.60	491.3 Da LogP 1.25 TPSA 116.0	1 viol.	✓ Clean	`CN1c2c(n(c(n2)N3CCNCC3)Cc4nnc(o4)c5ccc(c(c5)Cl)…`
1E8	Q9UKK9	6.70	440.5 Da LogP 4.22 TPSA 99.2	✓ Ro5	✓ Clean	`C=CC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4)Oc5c…`
CHEMBL5527860	Q9UKK9	6.60	400.5 Da LogP 4.13 TPSA 82.1	✓ Ro5	✓ Clean	`CN1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C…`
CHEMBL5549952	Q9UKK9	6.31	317.4 Da LogP 3.40 TPSA 78.9	✓ Ro5	✓ Clean	`Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21`
CHEMBL5557834	Q9UKK9	—	676.5 Da LogP 2.33 TPSA 170.5	2 viol.	✓ Clean	`Cn1c(=O)c2c(nc(N3CCN(CCCCN)CC3)n2Cc2nnc(-c3ccc(…`

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
ZINC115413	1.000	248.3 Da LogP 2.14 TPSA 67.8	✓ Ro5	✓ Clean	`CCCc1nnc(NC(=O)c2ccccn2)s1`
ZINC1298979	1.000	239.3 Da LogP 2.42 TPSA 55.6	✓ Ro5	✓ Clean	`Cc1cccc(Nc2ncnc3c2cnn3C)c1`
ZINC1393274	1.000	239.2 Da LogP 0.03 TPSA 80.0	✓ Ro5	✓ Clean	`COC(=O)[C@H]1C[C@@H](O)CN1C(=O)c1ccco1`
ZINC1393275	1.000	239.2 Da LogP 0.03 TPSA 80.0	✓ Ro5	✓ Clean	`COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccco1`
ZINC1393276	1.000	239.2 Da LogP 0.03 TPSA 80.0	✓ Ro5	✓ Clean	`COC(=O)[C@H]1C[C@H](O)CN1C(=O)c1ccco1`
ZINC1393277	1.000	239.2 Da LogP 0.03 TPSA 80.0	✓ Ro5	✓ Clean	`COC(=O)[C@@H]1C[C@H](O)CN1C(=O)c1ccco1`
ZINC1400831	1.000	224.2 Da LogP 1.52 TPSA 34.9	✓ Ro5	✓ Clean	`CSc1nc(C(F)(F)F)cc(=O)n1C`
ZINC1406513	1.000	237.1 Da LogP 2.69 TPSA 30.2	✓ Ro5	✓ Clean	`FC(F)c1nnc2c(C(F)(F)F)cccn12`
ZINC143593	1.000	229.3 Da LogP 0.84 TPSA 72.5	✓ Ro5	✓ Clean	`COC(=O)c1cccc(NS(C)(=O)=O)c1`
ZINC1530556	1.000	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O`
ZINC1580161	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC167135	1.000	206.1 Da LogP 2.28 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1OC(F)(F)F`
ZINC1775962540	1.000	491.3 Da LogP 1.25 TPSA 116.0	1 viol.	✓ Clean	`Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2nnc(-c3ccc(Cl)c(Cl…`
ZINC17877630	1.000	206.2 Da LogP 0.94 TPSA 64.2	✓ Ro5	✓ Clean	`COc1ccc2cn[nH]c(=O)c2c1OC`
ZINC192455206	1.000	225.3 Da LogP 1.27 TPSA 60.9	✓ Ro5	✓ Clean	`Cc1nn(Cc2c(C)noc2C)c(=O)s1`
ZINC19589796	1.000	240.3 Da LogP 1.35 TPSA 23.6	✓ Ro5	✓ Clean	`CN1CCN(C(=O)c2ccc(F)c(F)c2)CC1`
ZINC2202	1.000	205.3 Da LogP 1.28 TPSA 46.3	✓ Ro5	✓ Clean	`CCN(CC)c1cc(C)nc2ncnn12`
ZINC22116391	1.000	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC225578129	1.000	213.3 Da LogP 0.90 TPSA 64.1	✓ Ro5	✓ Clean	`C[C@@H]1CCO[C@@H]1C(=O)Nc1cnns1`
ZINC225578152	1.000	213.3 Da LogP 0.90 TPSA 64.1	✓ Ro5	✓ Clean	`C[C@H]1CCO[C@@H]1C(=O)Nc1cnns1`
ZINC225578180	1.000	213.3 Da LogP 0.90 TPSA 64.1	✓ Ro5	✓ Clean	`C[C@@H]1CCO[C@H]1C(=O)Nc1cnns1`
ZINC225578209	1.000	213.3 Da LogP 0.90 TPSA 64.1	✓ Ro5	✓ Clean	`C[C@H]1CCO[C@H]1C(=O)Nc1cnns1`
ZINC225712801	1.000	210.6 Da LogP 1.66 TPSA 52.8	✓ Ro5	✓ Clean	`Cn1cc(Oc2ncncc2Cl)cn1`
ZINC234851	1.000	223.2 Da LogP 0.12 TPSA 79.8	✓ Ro5	✓ Clean	`NC(=O)N1CCN(C(=O)c2ccco2)CC1`
ZINC24475473	1.000	206.2 Da LogP 0.97 TPSA 73.0	✓ Ro5	✓ Clean	`Cc1cc(C(=O)Nc2ccn(C)n2)on1`
ZINC323795	1.000	248.3 Da LogP 3.30 TPSA 51.2	✓ Ro5	✓ Clean	`COC(=O)Nc1sc(C)nc1-c1ccccc1`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC35328010	1.000	440.5 Da LogP 4.22 TPSA 99.2	✓ Ro5	✓ Clean	`C=CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3…`
ZINC35328014	1.000	440.5 Da LogP 4.22 TPSA 99.2	✓ Ro5	✓ Clean	`C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c…`
ZINC355878	1.000	230.3 Da LogP 1.23 TPSA 59.8	✓ Ro5	✓ Clean	`CCn1cc(CNC(=O)c2cccnc2)cn1`
ZINC3606137	1.000	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC37406	1.000	213.2 Da LogP 2.73 TPSA 54.0	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1cccnc1`
ZINC3869426	1.000	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O`
ZINC4206992	1.000	203.3 Da LogP 0.28 TPSA 66.1	✓ Ro5	✓ Clean	`Cc1n[nH]c(C)c1S(=O)(=O)N(C)C`
ZINC43827502	1.000	245.6 Da LogP 2.88 TPSA 41.1	✓ Ro5	✓ Clean	`N#Cc1c(C(F)(F)F)cn2ccnc2c1Cl`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC49090217	1.000	227.3 Da LogP 0.79 TPSA 55.3	✓ Ro5	✓ Clean	`C[C@@H]1CN(C(=O)c2cnsn2)[C@H](C)CO1`
ZINC49090218	1.000	227.3 Da LogP 0.79 TPSA 55.3	✓ Ro5	✓ Clean	`C[C@H]1CN(C(=O)c2cnsn2)[C@H](C)CO1`
ZINC49090219	1.000	227.3 Da LogP 0.79 TPSA 55.3	✓ Ro5	✓ Clean	`C[C@H]1CO[C@H](C)CN1C(=O)c1cnsn1`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC800871	1.000	242.3 Da LogP 1.38 TPSA 58.6	✓ Ro5	✓ Clean	`COC(=O)C1CCN(C(=O)NC(C)(C)C)CC1`
ZINC82264779	1.000	210.3 Da LogP 2.00 TPSA 33.2	✓ Ro5	✓ Clean	`Cc1nc(C(=O)N2CCCC2)c(C)s1`
ZINC8551307	1.000	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O`
ZINC8551308	1.000	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O`
ZINC970783	1.000	248.3 Da LogP 0.97 TPSA 53.8	✓ Ro5	✓ Clean	`O=C(c1ccco1)N1CCN(C(=O)C2CC2)CC1`
ZINC97166124	1.000	227.7 Da LogP 1.60 TPSA 38.2	✓ Ro5	✓ Clean	`CN(C[C@@H]1CCOC1)c1ncncc1Cl`
ZINC97166125	1.000	227.7 Da LogP 1.60 TPSA 38.2	✓ Ro5	✓ Clean	`CN(C[C@H]1CCOC1)c1ncncc1Cl`

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.