Protein profile

KP13_02430

putative inorganic polyphosphate/ATP-NAD kinase

Genome: KpKP13

Gene: AHE43134.1 ppnK Structure source: AlphaFold + ColabFold UniProt A0A0H3GU51

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Amino acids 292

Annotations 8

Features 14

PDB binders 52

Druggability 0.431

Overview

Basic information about this protein and its source genome.

Accession: KP13_02430
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE43134.1 ppnK
Status: annotated
Amino acids: 292
Structure source: AlphaFold + ColabFold

2.7.1.23

GO:0003951 Catalysis of the reaction: ATP + NAD+ = ADP + H+ + NADP+. GO:0006741 The chemical reactions and pathways resulting in the formation of nicotinamide adenine dinucleotide phosphate (NADP+), a coenzyme that interconverts with its reduced form, NADPH, in many redox and biosynthetic reactions. GO:0019674 The chemical reactions and pathways involving nicotinamide adenine dinucleotide (NAD+), a coenzyme that interconverts with its reduced form, NADH, in many redox and catabolic reactions. GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0046872 Binding to a metal ion.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 27.632
Human E-value: 8.65e-19
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 95.205
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 91.73

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 0.431

Structure A0A0H3GU51

Pocket Pocket 3

P2Rank 0.091

Structure A0A0H3GU51

Pocket Pocket 1

ColabFold model

FPocket 0.332 · Pocket 11

P2Rank 0.039 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 144 / 4744 genomes with a hit

Normalized 0.03

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 7 GO

Enzyme Commission (EC)

2.7.1.23

Gene Ontology (GO)

GO:0003951 Catalysis of the reaction: ATP + NAD+ = ADP + H+ + NADP+.
GO:0006741 The chemical reactions and pathways resulting in the formation of nicotinamide adenine dinucleotide phosphate (NADP+), a coenzyme that interconverts with its reduced form, NADPH, in many redox and biosynthetic reactions.
GO:0019674 The chemical reactions and pathways involving nicotinamide adenine dinucleotide (NAD+), a coenzyme that interconverts with its reduced form, NADH, in many redox and catabolic reactions.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0046872 Binding to a metal ion.
GO:0051287 Binding to nicotinamide adenine dinucleotide, a coenzyme involved in many redox and biosynthetic reactions; binding may be to either the oxidized form, NAD+, or the reduced form, NADH.

Sequence Features

Domain/signature hits from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
22	287	Gene3D	G3DSA:3.40.50.10330	-
22	287	InterPro	IPR017438	Inorganic polyphosphate/ATP-NAD kinase, N-terminal
128	264	FunFam	G3DSA:2.60.200.30:FF:000001	NAD kinase
6	287	Hamap	MF_00361	NAD kinase [nadK].
6	287	InterPro	IPR002504	NAD kinase
8	121	Pfam	PF01513	ATP-NAD kinase N-terminal domain
8	121	InterPro	IPR002504	NAD kinase
128	264	Gene3D	G3DSA:2.60.200.30	-
128	264	InterPro	IPR017437	ATP-NAD kinase, PpnK-type, C-terminal
22	143	FunFam	G3DSA:3.40.50.10330:FF:000004	NAD kinase
3	289	PANTHER	PTHR20275	NAD KINASE
7	289	SUPERFAMILY	SSF111331	NAD kinase/diacylglycerol kinase-like
7	289	InterPro	IPR016064	NAD kinase/diacylglycerol kinase-like domain superfamily
147	271	Pfam	PF20143	ATP-NAD kinase C-terminal 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

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_A0A0H3GU51	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02430	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
3				0.431
1				0.206

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				1.3	0.014
2				1.14	0.009

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
11				0.332

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.

105 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
5A8	5DHU	Q8Y8D7	524.6 Da LogP 1.27 TPSA 213.0	2 viol.	Alert	`c1ccc2c(c1)c(c[nH]2)CCNC(=O)CSc3nc4c(ncnc4n3[C@…`
5A9	5DHT	Q8Y8D7	564.4 Da LogP 1.55 TPSA 197.2	2 viol.	Alert	`c1cc(cc(c1)Br)CCNC(=O)CSc2nc3c(ncnc3n2[C@H]4[C@…`
5AG	5DHS	Q8Y8D7	509.6 Da LogP 0.77 TPSA 197.2	2 viol.	Alert	`C#Cc1cccc(c1)CCNC(=O)CSc2nc3c(ncnc3n2C4C(C(C(O4…`
5AJ	5DHR	Q8Y8D7	525.6 Da LogP 0.67 TPSA 225.8	2 viol.	Alert	`c1ccc2c(c1)[nH]c(n2)CCNC(=O)CSc3nc4c(ncnc4n3[C@…`
5AK	5DHQ	Q8Y8D7	539.4 Da LogP 0.23 TPSA 168.6	2 viol.	✓ Clean	`c1cc(cc(c1)Br)CCNC(=O)CSc2nc3c(ncnc3n2[C@H]4[C@…`
5AQ	5DHP	Q8Y8D7	460.5 Da LogP -0.53 TPSA 168.6	1 viol.	✓ Clean	`c1ccc(cc1)CCNC(=O)CSc2nc3c(ncnc3n2[C@H]4[C@@H](…`
5CI	3V8N	Q8Y8D7	519.3 Da LogP -2.41 TPSA 243.2	3 viol.	✓ Clean	`c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H]…`
5NB	3V8N	Q8Y8D7	345.2 Da LogP -1.25 TPSA 145.3	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H]…`
A22	4DY6	Q8Y8D7	756.4 Da LogP -2.56 TPSA 387.4	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
A2D	2I2D	Q8Y8D7	676.4 Da LogP -2.68 TPSA 340.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
A3N	3V7Y	Q8Y8D7	304.3 Da LogP -1.75 TPSA 131.3	✓ Ro5	✓ Clean	`C#CCNCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O`
AOC	3V80	Q8Y8D7	305.3 Da LogP -1.32 TPSA 128.5	✓ Ro5	✓ Clean	`C#CCOCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O`
CC5	2I2B	Q8Y8D7	237.2 Da LogP -1.34 TPSA 119.3	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H](CO3)O)O)N`
DTA	2I2C	Q8Y8D7	564.6 Da LogP -1.55 TPSA 238.6	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
JXB	6RBW	Q8Y8D7	311.1 Da LogP 2.26 TPSA 118.4	✓ Ro5	Alert	`c1nc(c2c(n1)n(c(n2)Br)CCCCN=[N+]=[N-])N`
JXE	6RBT	Q8Y8D7	349.0 Da LogP 2.35 TPSA 69.6	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(c(n2)Br)CCCCBr)N`
JXH	6RC0	Q8Y8D7	298.1 Da LogP 1.87 TPSA 78.8	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(c(n2)Br)[C@H]3CCCCO3)N`
JXK	6RBZ	Q8Y8D7	271.1 Da LogP 0.52 TPSA 95.6	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(c(n2)Br)CCCN)N`
JXN	6RBR	Q8Y8D7	242.1 Da LogP 1.19 TPSA 69.6	✓ Ro5	✓ Clean	`CCn1c2c(c(ncn2)N)nc1Br`
JXQ	6RBO	Q8Y8D7	215.3 Da LogP 1.21 TPSA 69.6	✓ Ro5	✓ Clean	`C#CCCCCn1cnc2c1ncnc2N`
JXT	6RBS	Q8Y8D7	280.1 Da LogP 1.58 TPSA 69.6	✓ Ro5	✓ Clean	`C#CCCCn1c2c(c(ncn2)N)nc1Br`
JXW	6RC3	Q8Y8D7	211.7 Da LogP 0.96 TPSA 69.6	✓ Ro5	✓ Clean	`Cc1nc2c(ncnc2n1CCCl)N`
JXZ	6RC4	Q8Y8D7	193.2 Da LogP -0.29 TPSA 89.8	✓ Ro5	✓ Clean	`Cc1nc2c(ncnc2n1CCO)N`
JY2	6RC2	Q8Y8D7	215.3 Da LogP 1.13 TPSA 69.6	✓ Ro5	✓ Clean	`Cc1nc2c(ncnc2n1CCCC#C)N`
JY5	6RC6	Q8Y8D7	273.3 Da LogP 0.45 TPSA 99.1	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(c(n2)C#CCO)C3CCCCO3)N`
JY8	6RC1	Q8Y8D7	177.2 Da LogP 0.74 TPSA 69.6	✓ Ro5	✓ Clean	`CCn1c(nc2c1ncnc2N)C`
JYB	6RC5	Q8Y8D7	187.2 Da LogP 0.41 TPSA 69.6	✓ Ro5	✓ Clean	`CCn1c(nc2c1ncnc2N)C#C`
JYE	6RBV	Q8Y8D7	297.1 Da LogP 1.87 TPSA 118.4	✓ Ro5	Alert	`c1nc(c2c(n1)n(c(n2)Br)CCCN=[N+]=[N-])N`
JYK	6RBU	Q8Y8D7	283.1 Da LogP 1.48 TPSA 118.4	✓ Ro5	Alert	`c1nc(c2c(n1)n(c(n2)Br)CCN=[N+]=[N-])N`
JYN	6RBP	Q8Y8D7	232.3 Da LogP 1.50 TPSA 118.4	✓ Ro5	Alert	`c1nc(c2c(n1)n(cn2)CCCCN=[N+]=[N-])N`
JYQ	6RBQ	Q8Y8D7	265.3 Da LogP 1.47 TPSA 86.7	✓ Ro5	✓ Clean	`CC(=O)SCCCCn1cnc2c1ncnc2N`
JYT	6RBX	Q8Y8D7	272.1 Da LogP 0.55 TPSA 89.8	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(c(n2)Br)CCCO)N`
JYW	6RBY	Q8Y8D7	286.1 Da LogP 0.94 TPSA 89.8	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(c(n2)Br)CCCCO)N`
K1Z	6RGE	Q8Y8D7	650.5 Da LogP -3.45 TPSA 314.6	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5…`
K28	6RGF	Q8Y8D7	663.5 Da LogP -3.54 TPSA 308.6	3 viol.	✓ Clean	`CN(CC#Cc1nc2c(ncnc2n1C3C(C(C(O3)CO)O)OP(=O)(O)O…`
K2H	6RG7	Q8Y8D7	451.5 Da LogP -1.74 TPSA 203.0	1 viol.	✓ Clean	`CN(CC#Cc1[nH]c2c(n1)c(ncn2)N)CC3C(C(C(O3)n4cnc5…`
K2K	6RG8	Q8Y8D7	451.5 Da LogP -1.69 TPSA 211.8	2 viol.	✓ Clean	`c1nc(c2c(n1)[nH]c(n2)C#CCCNCC3C(C(C(O3)n4cnc5c4…`
K2W	6RGD	Q8Y8D7	583.6 Da LogP -3.61 TPSA 270.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNCCC#Cc4nc5c(ncnc…`
K38	6RGB	Q8Y8D7	569.5 Da LogP -4.00 TPSA 270.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNCC#Cc4nc5c(ncnc5…`
K3B	6RG6	Q8Y8D7	438.4 Da LogP -1.66 TPSA 209.0	1 viol.	✓ Clean	`c1nc(c2c(n1)[nH]c(n2)C#CCOCC3C(C(C(O3)n4cnc5c4n…`
K3E	6RGA	Q8Y8D7	569.5 Da LogP -3.60 TPSA 273.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5…`
K3H	6RGC	Q8Y8D7	583.6 Da LogP -3.66 TPSA 262.1	3 viol.	✓ Clean	`CN(CC#Cc1nc2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)CC4C(C…`
K3K	6RG9	Q8Y8D7	570.5 Da LogP -3.57 TPSA 268.1	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5…`
KF5	6RR2	Q8Y8D7	219.2 Da LogP 1.11 TPSA 78.8	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@@H]3CCCCO3)N`
MTA	3V7U	Q8Y8D7	297.3 Da LogP -0.61 TPSA 119.3	✓ Ro5	✓ Clean	`CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)…`
POP	1Z0S	O30297	176.0 Da LogP -2.08 TPSA 129.9	✓ Ro5	✓ Clean	`O[P@@](=O)([O-])O[P@@](=O)(O)[O-]`
Q9H	6Z61	Q8Y8D7	613.6 Da LogP -3.78 TPSA 280.1	3 viol.	✓ Clean	`c1nc(c2c(n1)n(c(n2)C#CCOCC3C(C(C(O3)n4cnc5c4ncn…`
Q9K	6Z64	Q8Y8D7	626.6 Da LogP -3.94 TPSA 288.1	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCN)CC#Cc4nc5c…`
Q9N	6Z65	Q8Y8D7	654.6 Da LogP -3.71 TPSA 303.0	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5…`
Z8B	3V8M	Q8Y8D7	371.2 Da LogP 0.10 TPSA 168.1	✓ Ro5	Alert	`c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H]…`
ZAS	3V7W	Q8Y8D7	292.3 Da LogP -0.66 TPSA 168.1	✓ Ro5	Alert	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ZNB	3V8P	Q8Y8D7	709.5 Da LogP -1.65 TPSA 316.5	3 viol.	Alert	`c1nc(c2c(n1)n(c(n2)SCC(=O)NC[C@@H]3[C@H]([C@H](…`

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
CHEMBL5435420	Q721J8	7.27	715.7 Da LogP -5.23 TPSA 317.1	3 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC#Cc3nc4c(N)ncn…`
CHEMBL5401045	Q721J8	6.75	708.7 Da LogP -4.46 TPSA 312.1	3 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC#Cc3nc4c(N)ncn…`
CHEMBL5419012	Q721J8	6.30	679.7 Da LogP -4.64 TPSA 300.1	3 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CC#Cc3nc4c(N)ncn…`

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
ZINC1670865	1.000	219.2 Da LogP 1.11 TPSA 78.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1CCCCO1`
ZINC2043262	1.000	219.2 Da LogP 1.11 TPSA 78.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1CCCCO1`
ZINC13704083	0.917	205.2 Da LogP 0.72 TPSA 78.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1CCCO1`
ZINC13783307	0.917	205.2 Da LogP 0.72 TPSA 78.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1CCCO1`
ZINC21993689	0.763	270.1 Da LogP 1.97 TPSA 69.6	✓ Ro5	✓ Clean	`CCCCn1c(Br)nc2c(N)ncnc21`
ZINC1621280	0.750	216.2 Da LogP 1.10 TPSA 93.4	✓ Ro5	✓ Clean	`N#CCCCCn1cnc2c(N)ncnc21`
ZINC1760848	0.732	244.3 Da LogP 1.88 TPSA 93.4	✓ Ro5	✓ Clean	`N#CCCCCCCn1cnc2c(N)ncnc21`
ZINC95627679	0.727	317.6 Da LogP 2.94 TPSA 52.8	✓ Ro5	✓ Clean	`Clc1ncnc2c1nc(Br)n2[C@@H]1CCCCO1`
ZINC95627680	0.727	317.6 Da LogP 2.94 TPSA 52.8	✓ Ro5	✓ Clean	`Clc1ncnc2c1nc(Br)n2[C@H]1CCCCO1`
ZINC141116247	0.725	218.3 Da LogP 1.83 TPSA 52.8	✓ Ro5	✓ Clean	`Cc1ncnc2c1ncn2[C@@H]1CCCCO1`
ZINC141116453	0.725	218.3 Da LogP 1.83 TPSA 52.8	✓ Ro5	✓ Clean	`Cc1ncnc2c1ncn2[C@H]1CCCCO1`
ZINC1665496	0.707	330.1 Da LogP 2.13 TPSA 52.8	✓ Ro5	✓ Clean	`Ic1ncnc2c1ncn2[C@H]1CCCCO1`
ZINC2048343	0.707	330.1 Da LogP 2.13 TPSA 52.8	✓ Ro5	✓ Clean	`Ic1ncnc2c1ncn2[C@@H]1CCCCO1`
ZINC74712	0.707	238.7 Da LogP 2.18 TPSA 52.8	✓ Ro5	✓ Clean	`Clc1ncnc2c1ncn2[C@H]1CCCCO1`
ZINC74715	0.707	238.7 Da LogP 2.18 TPSA 52.8	✓ Ro5	✓ Clean	`Clc1ncnc2c1ncn2[C@@H]1CCCCO1`
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`
ZINC43461152	0.692	206.3 Da LogP 0.15 TPSA 95.6	✓ Ro5	✓ Clean	`NCCCCn1cnc2c(N)ncnc21`
ZINC5941333	0.675	207.2 Da LogP 0.18 TPSA 89.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2CCCCO`
ZINC1684489	0.674	262.3 Da LogP 1.72 TPSA 52.8	✓ Ro5	✓ Clean	`C[N+](C)(C)c1ncnc2c1ncn2[C@H]1CCCCO1`
ZINC3954053	0.674	262.3 Da LogP 1.72 TPSA 52.8	✓ Ro5	✓ Clean	`C[N+](C)(C)c1ncnc2c1ncn2[C@@H]1CCCCO1`
ZINC145928131	0.667	209.3 Da LogP 0.73 TPSA 69.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2CCCS`
ZINC1566904	0.667	203.2 Da LogP 1.52 TPSA 69.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2C1CCCC1`
ZINC114103253	0.659	237.2 Da LogP 1.25 TPSA 78.9	✓ Ro5	✓ Clean	`Nc1nc(F)nc2c1ncn2[C@@H]1CCCCO1`
ZINC114103255	0.659	237.2 Da LogP 1.25 TPSA 78.9	✓ Ro5	✓ Clean	`Nc1nc(F)nc2c1ncn2[C@H]1CCCCO1`
ZINC1665493	0.659	250.3 Da LogP 2.25 TPSA 52.8	✓ Ro5	✓ Clean	`CSc1ncnc2c1ncn2[C@H]1CCCCO1`
ZINC1665494	0.659	234.3 Da LogP 1.53 TPSA 62.1	✓ Ro5	✓ Clean	`COc1ncnc2c1ncn2[C@H]1CCCCO1`
ZINC1666477	0.659	233.3 Da LogP 1.57 TPSA 64.9	✓ Ro5	✓ Clean	`CNc1ncnc2c1ncn2[C@H]1CCCCO1`
ZINC1668442	0.659	247.3 Da LogP 1.59 TPSA 56.1	✓ Ro5	✓ Clean	`CN(C)c1ncnc2c1ncn2[C@H]1CCCCO1`
ZINC1703266	0.659	251.2 Da LogP -0.95 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](O)CO1`
ZINC2048259	0.659	233.3 Da LogP 1.57 TPSA 64.9	✓ Ro5	✓ Clean	`CNc1ncnc2c1ncn2[C@@H]1CCCCO1`
ZINC2048345	0.659	234.3 Da LogP 1.53 TPSA 62.1	✓ Ro5	✓ Clean	`COc1ncnc2c1ncn2[C@@H]1CCCCO1`
ZINC2048346	0.659	250.3 Da LogP 2.25 TPSA 52.8	✓ Ro5	✓ Clean	`CSc1ncnc2c1ncn2[C@@H]1CCCCO1`
ZINC34546705	0.659	234.3 Da LogP 1.02 TPSA 73.1	✓ Ro5	✓ Clean	`OCc1ncnc2c1ncn2[C@@H]1CCCCO1`
ZINC34546706	0.659	234.3 Da LogP 1.02 TPSA 73.1	✓ Ro5	✓ Clean	`OCc1ncnc2c1ncn2[C@H]1CCCCO1`
ZINC39284401	0.659	253.7 Da LogP 1.76 TPSA 78.9	✓ Ro5	✓ Clean	`Nc1nc(Cl)nc2c1ncn2[C@@H]1CCCCO1`
ZINC39284402	0.659	253.7 Da LogP 1.76 TPSA 78.9	✓ Ro5	✓ Clean	`Nc1nc(Cl)nc2c1ncn2[C@H]1CCCCO1`
ZINC4778021	0.659	247.3 Da LogP 1.59 TPSA 56.1	✓ Ro5	✓ Clean	`CN(C)c1ncnc2c1ncn2[C@@H]1CCCCO1`
ZINC4823958	0.659	251.2 Da LogP -0.95 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](O)CO1`
ZINC4823962	0.659	251.2 Da LogP -0.95 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@H](O)CO1`
ZINC4823965	0.659	251.2 Da LogP -0.95 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](O)CO1`
ZINC1745939	0.659	221.3 Da LogP 0.57 TPSA 89.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2CCCCCO`
ZINC104646465	0.654	298.3 Da LogP -0.90 TPSA 113.3	✓ Ro5	✓ Clean	`CSC[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[…`
ZINC104896921	0.654	298.3 Da LogP -0.90 TPSA 113.3	✓ Ro5	✓ Clean	`CSC[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O)…`
ZINC13508805	0.654	298.3 Da LogP -0.90 TPSA 113.3	✓ Ro5	✓ Clean	`CSC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O…`
ZINC13508807	0.654	298.3 Da LogP -0.90 TPSA 113.3	✓ Ro5	✓ Clean	`CSC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O)…`
ZINC13508809	0.654	298.3 Da LogP -0.90 TPSA 113.3	✓ Ro5	✓ Clean	`CSC[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O)…`
ZINC28542039	0.654	298.3 Da LogP -0.90 TPSA 113.3	✓ Ro5	✓ Clean	`CSC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O)…`
ZINC34328902	0.654	298.3 Da LogP -0.90 TPSA 113.3	✓ Ro5	✓ Clean	`CSC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@@H](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`

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.