Protein profile

KP13_01765

putative NAD(P)H dehydrogenase quinone

Genome: KpKP13

Gene: AHE46537.1 Structure source: Experimental + ColabFold UniProt A6THR9

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Amino acids 260

Annotations 0

Features 7

PDB binders 60

Druggability 0.26

Overview

Basic information about this protein and its source genome.

Accession: KP13_01765
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE46537.1
Status: annotated
Amino acids: 260
Structure source: Experimental + ColabFold

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 51.852
Human E-value: 1.59e-10
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 98.22

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 0.26

Structure 4GI5

Pocket Pocket 3

P2Rank 0.404

Structure 4GI5

Pocket Pocket 1

ColabFold model

FPocket 0.405 · Pocket 2

P2Rank 0.379 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 22 / 4744 genomes with a hit

Normalized 0.005

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

No GO or EC annotations are currently loaded for this protein.

Sequence Features

Domain/signature hits from InterPro and related databases.

7 records

Show feature table

Start	End	DB	Term	Name
1	234	PANTHER	PTHR10204	NAD P H OXIDOREDUCTASE-RELATED
1	215	Pfam	PF02525	Flavodoxin-like fold
1	215	InterPro	IPR003680	Flavodoxin-like fold
1	255	SUPERFAMILY	SSF52218	Flavoproteins
1	255	InterPro	IPR029039	Flavoprotein-like superfamily
1	258	Gene3D	G3DSA:3.40.50.360	-
1	258	InterPro	IPR029039	Flavoprotein-like superfamily

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 4GI5	X-ray	20.00 Å	-	—	PDBe RCSB PDBj File	Viewing
ColabFold KP13_01765	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				0.587

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	68.0	0.99
2	62.86	0.988
3	5.77	0.281
4	4.41	0.185
5	2.58	0.074

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
2				0.405

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	5.3	0.249
2	4.3	0.178
3	2.37	0.062
4	1.77	0.033
5	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.

210 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
0TX	4FGK	P16083	319.9 Da LogP 4.81 TPSA 28.2	✓ Ro5	✓ Clean	`CCN(CC)CCC[C@H](C)Nc1ccnc2c1ccc(c2)Cl`
1PQ	4FGJ	P16083	259.4 Da LogP 2.78 TPSA 60.2	✓ Ro5	✓ Clean	`C[C@@H](CCCN)Nc1cc(cc2c1nccc2)OC`
340	1KBO	P15559	311.3 Da LogP 2.82 TPSA 57.5	✓ Ro5	Alert	`Cc1c(c2c(n1C)C(=O)C=C(C2=O)OC)COc3ccccc3`
372	4GR9	P16083	243.3 Da LogP 1.62 TPSA 73.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)C(C(=O)N2C)CC#N`
3ZU	4XDG	P16083	268.3 Da LogP 2.10 TPSA 78.4	✓ Ro5	✓ Clean	`COc1ccc2c(c1)C(=O)C(=[N+]2[O-])c3ccc(cc3)N`
3ZV	4XDH	P16083	267.3 Da LogP 3.02 TPSA 47.9	✓ Ro5	✓ Clean	`COc1ccc(cc1)C2=Nc3ccc(cc3C2=O)OC`
465	3UXE	P16083	303.7 Da LogP 1.49 TPSA 114.7	✓ Ro5	✓ Clean	`CN1c2c3c(cc(nc3c(c(c2N)Cl)N=C)C(=O)N)C1=O`
4X4	3OX3	P16083	374.4 Da LogP 3.54 TPSA 84.6	✓ Ro5	✓ Clean	`COc1ccc2c([nH]1)c(c3n2cc4c3nccc4)CCNC(=O)c5ccco5`
52X	3OWH	P16083	401.2 Da LogP 2.63 TPSA 83.2	✓ Ro5	✓ Clean	`CC(=O)NCCc1c2cc(ccc2[nH]c1I)NC(=O)OC`
695	3OX1	P16083	306.4 Da LogP 1.43 TPSA 75.3	✓ Ro5	✓ Clean	`CC(=O)NCCc1cccc2c1cc(cc2)S(=O)(=O)NC`
6A1	3TEM	P16083	357.4 Da LogP 2.24 TPSA 79.0	✓ Ro5	✓ Clean	`C[N+](C)(CCNC1CCc2c3c1c(c4cc(ccc4n3cn2)OC)O)O`
6T0	5LBT	P16083	240.3 Da LogP 2.82 TPSA 56.7	✓ Ro5	✓ Clean	`CC(C)Cn1cnc2c1c3ccccc3nc2N`
6T2	5LBY	P16083	443.6 Da LogP 3.92 TPSA 78.4	✓ Ro5	✓ Clean	`CC1(COC1)COc2ccc3c(c2)ncn3c4ccc5cccc(c5n4)N6CCC…`
79X	3OX2	P16083	295.3 Da LogP 3.03 TPSA 60.7	✓ Ro5	✓ Clean	`COc1cc-2c(cc1OC)C(=O)n3c2cc4c3ccc(c4)O`
936	1KBQ	P15559	356.3 Da LogP 2.73 TPSA 100.7	✓ Ro5	Alert	`Cc1c(c2c(n1C)C(=O)C=C(C2=O)OC)COc3ccc(cc3)[N+](…`
A2Z	3NHJ	P16083	217.2 Da LogP 1.58 TPSA 40.5	✓ Ro5	✓ Clean	`CC1=CC(=O)N(c2c1ccc3c2OCO3)C`
A7B	3NHY	P16083	189.2 Da LogP 1.85 TPSA 42.1	✓ Ro5	✓ Clean	`CC1=CC(=O)Nc2c1cccc2OC`
AA	3TZB	P16083	195.2 Da LogP 2.39 TPSA 40.2	✓ Ro5	Alert	`c1ccc2c(c1)c(c3ccccc3[nH+]2)N`
AD1	2QMY	P16083	179.2 Da LogP -0.75 TPSA 57.6	✓ Ro5	Alert	`CN1C[C@H](C2=CC(=O)C(=O)C=C21)O`
AO	4ZVL	P16083	266.4 Da LogP 2.94 TPSA 20.6	✓ Ro5	✓ Clean	`CN(C)c1ccc2cc3ccc(cc3[nH+]c2c1)N(C)C`
ARH	1H69	P15559	322.4 Da LogP 2.15 TPSA 62.3	✓ Ro5	Alert	`C[C@@H]1C[N@@]1C2=CC(=O)c3c(c(c(n3C)c4ccccc4)CO…`
BTB	5A4K	P15559	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
C09	5LBU	P16083	242.3 Da LogP 2.23 TPSA 76.8	✓ Ro5	✓ Clean	`CCOCc1[nH]c2c3ccccc3nc(c2n1)N`
CB1	1XI2	P16083	252.2 Da LogP 0.42 TPSA 132.4	✓ Ro5	✓ Clean	`c1c(c(cc(c1N2CC2)[N+](=O)[O-])[N+](=O)[O-])C(=O…`
CBD	1QRD	P05982	774.2 Da LogP 3.85 TPSA 298.0	3 viol.	Alert	`c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)S(=O)(=O)O)Nc…`
CC2	3JSX	P15559	330.4 Da LogP 4.86 TPSA 50.4	✓ Ro5	✓ Clean	`Cc1cc2c(cc1C)OC(=O)C(=C2O)Cc3cccc4c3cccc4`
CLQ	4FGL	P16083	319.9 Da LogP 4.81 TPSA 28.2	✓ Ro5	✓ Clean	`CCN(CC)CCC[C@@H](C)Nc1ccnc2c1ccc(c2)Cl`
DM2	4ZVM	P16083	543.5 Da LogP 0.00 TPSA 206.1	3 viol.	Alert	`C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3…`
DQN	1QRD	P05982	164.2 Da LogP 1.81 TPSA 34.1	✓ Ro5	Alert	`CC1=C(C(=O)C(=C(C1=O)C)C)C`
DTC	2F1O	P15559	336.3 Da LogP 2.21 TPSA 86.7	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C(C(=O)O2)CC3C(=O)c4ccccc4OC3=O`
E09	1GG5	P15559	290.3 Da LogP 0.02 TPSA 82.5	✓ Ro5	Alert	`Cn1c(c(c2c1C(=O)C=C(C2=O)N3CC3)CO)CCCO`
E6A	5EAI	P15559	413.2 Da LogP 2.50 TPSA 88.5	✓ Ro5	Alert	`c1ccc2c(c1)C(=O)[C@@H]([C@H](C2=O)O)[C@@H]3[C@@…`
EAW	6FY4	P15559	305.2 Da LogP 2.20 TPSA 49.4	✓ Ro5	✓ Clean	`c1ccc(c(c1)NS(=O)(=O)N2CCCC2)Br`
ET	4ZVK	P16083	314.4 Da LogP 4.13 TPSA 55.9	✓ Ro5	Alert	`CC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N`
EWQ	3NFR	P16083	233.3 Da LogP 1.86 TPSA 40.5	✓ Ro5	✓ Clean	`CC1=CC(=O)N(c2c1cc(cc2OC)OC)C`
HGZ	3NHP	P16083	249.3 Da LogP 1.86 TPSA 60.6	✓ Ro5	✓ Clean	`CC1=CC(=O)Nc2c1cc(c(c2OC)OC)OC`
K17	4U7G	P16083	433.7 Da LogP 4.61 TPSA 28.7	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)c(c(c(c2Br)Br)Br)Br`
K25	4U7F	P16083	476.8 Da LogP 4.68 TPSA 31.9	✓ Ro5	✓ Clean	`CN(C)c1[nH]c2c(n1)c(c(c(c2Br)Br)Br)Br`
LDP	2QMZ	P16083	153.2 Da LogP 0.60 TPSA 66.5	✓ Ro5	Alert	`c1cc(c(cc1CCN)O)O`
M42	3NHU	P16083	203.2 Da LogP 1.57 TPSA 51.3	✓ Ro5	✓ Clean	`CC1=CC(=O)Nc2c1ccc3c2OCO3`
M49	4GQI	P16083	275.3 Da LogP 1.21 TPSA 87.3	✓ Ro5	✓ Clean	`CC(=O)NCC[C@@H]1c2cc(ccc2NC1=O)NC(=O)C`
ML1	2QWX	P16083	232.3 Da LogP 1.86 TPSA 54.1	✓ Ro5	✓ Clean	`CC(=O)NCCc1c[nH]c2c1cc(cc2)OC`
ML2	2QX8	P16083	358.2 Da LogP 2.46 TPSA 54.1	✓ Ro5	✓ Clean	`CC(=O)NCCc1c2cc(ccc2[nH]c1I)OC`
MXX	3GAM	P16083	233.3 Da LogP 1.86 TPSA 40.5	✓ Ro5	✓ Clean	`CC1=CC(=O)N(c2c1c(ccc2OC)OC)C`
MZC	3OVM	P16083	275.3 Da LogP 2.02 TPSA 83.2	✓ Ro5	✓ Clean	`CC(=O)NCCc1c[nH]c2c1cc(cc2)NC(=O)OC`
MZX	3NHS	P16083	219.2 Da LogP 1.85 TPSA 51.3	✓ Ro5	✓ Clean	`CC1=CC(=O)Nc2c1c(ccc2OC)OC`
O73	3O73	P16083	412.4 Da LogP 2.41 TPSA 129.5	✓ Ro5	Alert	`Cc1c(c2c(n1C)C(=O)C=C(C2=O)NCCCCN)COc3ccc(cc3)[…`
RH1	1H66	P15559	234.3 Da LogP -0.71 TPSA 60.4	✓ Ro5	Alert	`CC1=C(C(=O)C(=C(C1=O)N2CC2)CO)N3CC3`
RZW	3NHR	P16083	263.3 Da LogP 1.87 TPSA 49.7	✓ Ro5	✓ Clean	`CC1=CC(=O)N(c2c1c(c(cc2OC)OC)OC)C`
STL	1SG0	P16083	228.2 Da LogP 2.97 TPSA 60.7	✓ Ro5	✓ Clean	`c1cc(ccc1\C=C\c2cc(cc(c2)O)O)O`
TE7	3TE7	P16083	336.4 Da LogP 2.42 TPSA 58.9	✓ Ro5	✓ Clean	`CN(C)CCNc1ccc2c3c1C(=O)c4cc(ccc4-n3cn2)OC`
UXH	3UXH	P16083	291.7 Da LogP 0.74 TPSA 128.3	✓ Ro5	✓ Clean	`CN1c2c3c(cc(nc3c(c(c2N)Cl)N)C(=O)N)C1=O`
V0L	5LBW	P16083	345.4 Da LogP 1.88 TPSA 91.6	✓ Ro5	✓ Clean	`C[C@@H](c1ccc2nccn2c1)n3c4c(ncc(n4)c5cnn(c5)C)n…`
VAP	3NHK	P16083	263.3 Da LogP 1.87 TPSA 49.7	✓ Ro5	✓ Clean	`CC1=CC(=O)N(c2c1cc(c(c2OC)OC)OC)C`
VK3	2QR2	P16083	172.2 Da LogP 2.01 TPSA 34.1	✓ Ro5	Alert	`CC1=CC(=O)c2ccccc2C1=O`
VVV	3NHF	P16083	249.3 Da LogP 1.86 TPSA 60.6	✓ Ro5	✓ Clean	`CC1=CC(=O)Nc2c1c(c(cc2OC)OC)OC`
XM5	3G5M	P16083	233.2 Da LogP 1.28 TPSA 49.7	✓ Ro5	✓ Clean	`CN1c2c(ccc3c2OCO3)C(=CC1=O)OC`
XRA	3OWX	P16083	383.4 Da LogP 1.78 TPSA 107.0	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)c4ccco4`
YTR	3NHL	P16083	233.3 Da LogP 1.86 TPSA 40.5	✓ Ro5	✓ Clean	`CC1=CC(=O)N(c2c1ccc(c2OC)OC)C`
ZXZ	3NHW	P16083	173.2 Da LogP 1.85 TPSA 22.0	✓ Ro5	✓ Clean	`CC1=CC(=O)N(c2c1cccc2)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
CHEMBL300056	P16083	10.06	372.2 Da LogP 2.47 TPSA 43.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CCNC(C)=O)c(I)n2C`
CHEMBL300728	P16083	9.89	417.2 Da LogP 2.38 TPSA 86.4	✓ Ro5	✓ Clean	`COc1ccc2c(c(CCNC(C)=O)c(I)n2C)c1[N+](=O)[O-]`
CHEMBL52559	P16083	9.74	403.2 Da LogP 2.37 TPSA 97.3	✓ Ro5	✓ Clean	`COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1[N+](=O)[O-]`
CHEMBL570570	P15559	9.74	444.5 Da LogP 4.66 TPSA 100.9	✓ Ro5	✓ Clean	`O=c1oc2c3c(ccc2c(O)c1Cc1c(O)c2ccc4c(c2oc1=O)CCC…`
CHEMBL53622	P16083	9.51	291.3 Da LogP 1.77 TPSA 86.4	✓ Ro5	✓ Clean	`COc1ccc2c(c(CCNC(C)=O)cn2C)c1[N+](=O)[O-]`
CHEMBL1770214	P16083	9.41	286.3 Da LogP 2.70 TPSA 67.4	✓ Ro5	✓ Clean	`COC(=O)Nc1ccc2cccc(CCNC(C)=O)c2c1`
CHEMBL571058	P15559	9.39	392.4 Da LogP 4.14 TPSA 100.9	✓ Ro5	✓ Clean	`Cc1cc2oc(=O)c(Cc3c(O)c4cc(C)c(C)cc4oc3=O)c(O)c2…`
CHEMBL569640	P15559	9.38	392.4 Da LogP 4.14 TPSA 100.9	✓ Ro5	✓ Clean	`Cc1ccc2c(O)c(Cc3c(O)c4ccc(C)c(C)c4oc3=O)c(=O)oc…`
CHEMBL300195	P16083	8.96	277.3 Da LogP 1.76 TPSA 97.3	✓ Ro5	✓ Clean	`COc1ccc2[nH]cc(CCNC(C)=O)c2c1[N+](=O)[O-]`
CHEMBL569641	P15559	8.66	356.4 Da LogP 5.12 TPSA 50.4	1 viol.	✓ Clean	`O=c1oc2c3c(ccc2c(O)c1Cc1ccc2ccccc2c1)CCCC3`
CHEMBL570349	P15559	8.60	330.4 Da LogP 4.86 TPSA 50.4	✓ Ro5	✓ Clean	`Cc1cc2oc(=O)c(Cc3ccc4ccccc4c3)c(O)c2cc1C`
CHEMBL1466	P15559	8.59	336.3 Da LogP 2.90 TPSA 100.9	✓ Ro5	✓ Clean	`O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O`
CHEMBL33700	P16083	8.55	246.3 Da LogP 1.87 TPSA 43.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CCNC(C)=O)cn2C`
CHEMBL571496	P15559	8.55	396.4 Da LogP 2.92 TPSA 119.3	✓ Ro5	✓ Clean	`COc1cccc2oc(=O)c(Cc3c(O)c4c(OC)cccc4oc3=O)c(O)c…`
CHEMBL457126	P16083	8.52	304.3 Da LogP 2.03 TPSA 80.4	✓ Ro5	Alert	`CCOC(=O)c1[nH]c2ccc(OC)cc2c1CCNC(C)=O`
CHEMBL576293	P15559	8.42	372.3 Da LogP 3.18 TPSA 100.9	✓ Ro5	✓ Clean	`O=c1oc2cc(F)ccc2c(O)c1Cc1c(O)c2ccc(F)cc2oc1=O`
6T3	P16083	8.40	472.6 Da LogP 4.96 TPSA 68.7	✓ Ro5	✓ Clean	`c1cc2cc(c1)-c3ccnc(n3)Nc4ccc(c(c4)COC/C=C/COC2)…`
CHEMBL1945729	P16083	8.39	305.7 Da LogP 1.20 TPSA 114.3	✓ Ro5	✓ Clean	`CNc1c(Cl)c(N)c2c3c(cc(C(N)=O)nc13)C(=O)N2C`
CHEMBL569406	P15559	8.35	372.3 Da LogP 3.18 TPSA 100.9	✓ Ro5	✓ Clean	`O=c1oc2ccc(F)cc2c(O)c1Cc1c(O)c2cc(F)ccc2oc1=O`
CHEMBL568720	P15559	8.31	651.9 Da LogP 5.95 TPSA 100.9	2 viol.	✓ Clean	`O=c1oc2c(Br)cc(Br)cc2c(O)c1Cc1c(O)c2cc(Br)cc(Br…`
CHEMBL312727	P15559	8.30	368.3 Da LogP 2.31 TPSA 141.3	✓ Ro5	✓ Clean	`O=c1c(Cc2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12`
CHEMBL5756866	P15559	8.26	510.6 Da LogP 5.54 TPSA 80.5	2 viol.	✓ Clean	`Cc1c([C@@H](CC(=O)O)c2ccc3c(c2)[C@H](N2Cc4ccccc…`
CHEMBL5759215	P15559	8.26	538.7 Da LogP 6.10 TPSA 80.5	2 viol.	✓ Clean	`Cc1ccc2c(c1)CN(C1CCc3ccc(C(c4ccc5c(nnn5C)c4C)C(…`
CHEMBL5773676	P15559	8.26	538.7 Da LogP 6.18 TPSA 80.5	2 viol.	✓ Clean	`Cc1c([C@H](c2ccc3c(c2)[C@@H](N2Cc4ccccc4OC(C)(C…`
CHEMBL5782751	P15559	8.26	540.7 Da LogP 5.47 TPSA 89.7	2 viol.	✓ Clean	`COc1cc(C(CC(=O)O)c2ccc3c(c2)C(N2Cc4cc(C)ccc4O[C…`
CHEMBL5814301	P15559	8.26	524.7 Da LogP 5.79 TPSA 80.5	2 viol.	✓ Clean	`Cc1c(C(c2ccc3c(c2)C(N2Cc4ccccc4O[C@H](C)C2)CC3)…`
CHEMBL5851928	P15559	8.26	528.6 Da LogP 5.68 TPSA 80.5	2 viol.	✓ Clean	`Cc1c(C(CC(=O)O)c2ccc3c(c2)C(N2Cc4ccc(F)cc4OC(C)…`
CHEMBL5894959	P15559	8.26	510.6 Da LogP 5.40 TPSA 80.5	2 viol.	✓ Clean	`Cc1c(C(c2ccc3c(c2)C(N2CCOc4ccccc4C2)CC3)C(C)(C)…`
CHEMBL5898492	P15559	8.26	539.7 Da LogP 5.57 TPSA 93.4	2 viol.	✓ Clean	`CC[C@@H]1CN([C@@H]2CCc3ccc([C@@H](c4ccc5c(nnn5C…`
CHEMBL5909168	P15559	8.26	539.7 Da LogP 5.57 TPSA 93.4	2 viol.	✓ Clean	`Cc1c([C@H](c2ccc3c(c2)[C@H](N2Cc4ccncc4OC(C)(C)…`
CHEMBL5917150	P15559	8.26	539.7 Da LogP 5.57 TPSA 93.4	2 viol.	✓ Clean	`Cc1c(C(c2ccc3c(c2)C(N2Cc4cccnc4OC(C)(C)C2)CC3)C…`
CHEMBL5918648	P15559	8.26	538.7 Da LogP 6.18 TPSA 80.5	2 viol.	✓ Clean	`CC[C@@H]1CN(C2CCc3ccc(C(c4ccc5c(nnn5C)c4C)C(C)(…`
CHEMBL5919883	P15559	8.26	528.7 Da LogP 5.94 TPSA 88.3	2 viol.	✓ Clean	`CCCC1CCC(CN2C(=O)CC3Cc4ccc(C(CC(=O)O)c5ccc6c(nn…`
CHEMBL5935541	P15559	8.26	538.7 Da LogP 6.18 TPSA 80.5	2 viol.	✓ Clean	`Cc1c([C@@H](c2ccc3c(c2)[C@H](N2Cc4ccccc4OC(C)(C…`
CHEMBL5935840	P15559	8.26	525.7 Da LogP 5.18 TPSA 93.4	2 viol.	✓ Clean	`Cc1c(C(c2ccc3c(c2)C(N2Cc4cccnc4O[C@H](C)C2)CC3)…`
CHEMBL5954286	P15559	8.26	539.7 Da LogP 5.57 TPSA 93.4	2 viol.	✓ Clean	`Cc1c(C(c2ccc3c(c2)C(N2Cc4cnccc4OC(C)(C)C2)CC3)C…`
CHEMBL5954997	P15559	8.26	539.7 Da LogP 5.57 TPSA 93.4	2 viol.	✓ Clean	`CC[C@@H]1CN([C@H]2CCc3ccc([C@@H](c4ccc5c(nnn5C)…`
CHEMBL5955902	P15559	8.26	541.7 Da LogP 4.95 TPSA 102.6	1 viol.	✓ Clean	`COc1cc(C(CC(=O)O)c2ccc3c(c2)C(N2Cc4cnccc4OC(C)(…`
CHEMBL5976551	P15559	8.26	539.7 Da LogP 5.57 TPSA 93.4	2 viol.	✓ Clean	`CC[C@@H]1CN(C2CCc3ccc(C(c4ccc5c(nnn5C)c4C)C(C)(…`
CHEMBL5979247	P15559	8.26	526.6 Da LogP 5.24 TPSA 89.7	2 viol.	✓ Clean	`COc1cc(C(CC(=O)O)c2ccc3c(c2)C(N2Cc4ccccc4OC(C)(…`
CHEMBL5981607	P15559	8.26	524.7 Da LogP 5.85 TPSA 80.5	2 viol.	✓ Clean	`Cc1ccc2c(c1)CN(C1CCc3ccc(C(CC(=O)O)c4ccc5c(nnn5…`
CHEMBL6005227	P15559	8.26	539.7 Da LogP 5.57 TPSA 93.4	2 viol.	✓ Clean	`Cc1c([C@@H](c2ccc3c(c2)[C@H](N2Cc4cnccc4OC(C)(C…`
CHEMBL6013616	P15559	8.26	535.6 Da LogP 5.42 TPSA 104.3	2 viol.	✓ Clean	`Cc1c(C(CC(=O)O)c2ccc3c(c2)C(N2Cc4ccc(C#N)cc4OC(…`
CHEMBL6014755	P15559	8.26	541.7 Da LogP 4.95 TPSA 102.6	1 viol.	✓ Clean	`COc1cc(C(CC(=O)O)c2ccc3c(c2)C(N2Cc4cccnc4OC(C)(…`
CHEMBL6035700	P15559	8.26	510.6 Da LogP 5.54 TPSA 80.5	2 viol.	✓ Clean	`Cc1c(C(CC(=O)O)c2ccc3c(c2)C(N2Cc4ccccc4OC(C)(C)…`
CHEMBL6044829	P15559	8.26	545.1 Da LogP 6.20 TPSA 80.5	2 viol.	✓ Clean	`Cc1c(C(CC(=O)O)c2ccc3c(c2)C(N2Cc4cc(Cl)ccc4OC(C…`
CHEMBL6065265	P15559	8.26	540.7 Da LogP 5.55 TPSA 89.7	2 viol.	✓ Clean	`COc1ccc2c(c1)CN(C1CCc3ccc(C(CC(=O)O)c4ccc5c(nnn…`
CHEMBL569627	P15559	8.22	396.4 Da LogP 2.92 TPSA 119.3	✓ Ro5	✓ Clean	`COc1ccc2c(O)c(Cc3c(O)c4ccc(OC)cc4oc3=O)c(=O)oc2…`
CHEMBL576259	P15559	8.22	356.4 Da LogP 5.12 TPSA 50.4	1 viol.	✓ Clean	`O=c1oc2ccc3c(c2c(O)c1Cc1ccc2ccccc2c1)CCCC3`
CHEMBL8602	P16083	8.22	410.5 Da LogP 2.92 TPSA 88.3	✓ Ro5	✓ Clean	`CCN(CC)CCNc1ccc2ncn3c4cc(OC)c(OC)c(O)c4c(=O)c1c…`
CHEMBL55084	P16083	8.21	417.2 Da LogP 2.38 TPSA 86.4	✓ Ro5	✓ Clean	`COc1cc2c(CCNC(C)=O)c(I)n(C)c2cc1[N+](=O)[O-]`
CHEMBL568962	P15559	8.20	356.4 Da LogP 5.12 TPSA 50.4	1 viol.	✓ Clean	`O=c1oc2ccc3c(c2c(O)c1Cc1cccc2ccccc12)CCCC3`
CHEMBL571059	P15559	8.20	356.4 Da LogP 5.12 TPSA 50.4	1 viol.	✓ Clean	`O=c1oc2c3c(ccc2c(O)c1Cc1cccc2ccccc12)CCCC3`
CHEMBL465378	P16083	8.11	255.3 Da LogP 2.78 TPSA 49.3	✓ Ro5	✓ Clean	`C=CCC(=O)NCCc1cccc2ccc(O)cc12`
CHEMBL124254	P16083	8.05	378.5 Da LogP 3.51 TPSA 58.9	✓ Ro5	✓ Clean	`CCN(CC)CCNc1ccc2nc(C)n3c4ccc(OC)cc4c(=O)c1c23`
CHEMBL572166	P15559	8.05	405.2 Da LogP 4.21 TPSA 100.9	✓ Ro5	✓ Clean	`O=c1oc2ccc(Cl)cc2c(O)c1Cc1c(O)c2cc(Cl)ccc2oc1=O`
CHEMBL134447	P16083	8.04	285.3 Da LogP 2.70 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)C(CCNC(=O)C(F)(F)F)=CC2`
CHEMBL457992	P16083	8.04	358.4 Da LogP 2.31 TPSA 88.4	✓ Ro5	✓ Clean	`CNS(=O)(=O)c1ccc2cccc(CCNC(=O)c3ccco3)c2c1`
CHEMBL4514167	P16083	8.00	292.3 Da LogP 3.39 TPSA 59.4	✓ Ro5	✓ Clean	`COc1ccc2nc(C)cc(N/N=C/c3cccnc3)c2c1`
CHEMBL571272	P15559	8.00	308.4 Da LogP 4.32 TPSA 50.4	✓ Ro5	✓ Clean	`Cc1ccc(Cc2c(O)c3cc(C)c(C)cc3oc2=O)cc1C`
CHEMBL457541	P16083	7.96	281.3 Da LogP 3.11 TPSA 62.5	✓ Ro5	✓ Clean	`O=C(NCCc1cccc2ccc(O)cc12)c1ccco1`
CHEMBL493424	P16083	7.96	302.3 Da LogP 2.85 TPSA 80.6	✓ Ro5	✓ Clean	`C=CCC(=O)NCCc1coc2ccc(NC(=O)OC)cc12`
CHEMBL583323	P15559	7.96	396.4 Da LogP 2.92 TPSA 119.3	✓ Ro5	✓ Clean	`COc1ccc2oc(=O)c(Cc3c(O)c4cc(OC)ccc4oc3=O)c(O)c2…`
CHEMBL455339	P16083	7.92	256.3 Da LogP 1.84 TPSA 58.2	✓ Ro5	✓ Clean	`CNC(=O)c1ccc2cccc(CNC(C)=O)c2c1`
CHEMBL1967497	P16083	7.89	337.4 Da LogP 3.71 TPSA 76.0	✓ Ro5	Alert	`COc1ccc2nc(C)cc(N/N=C/c3cccc(OC)c3O)c2c1`
CHEMBL1836819	P16083	7.85	352.4 Da LogP 2.43 TPSA 78.7	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(=O)c1c(NCC[N+](C)(C)[O-])ccc3ncn…`
CHEMBL457539	P16083	7.85	271.3 Da LogP 2.84 TPSA 38.8	✓ Ro5	✓ Clean	`COc1ccc2cccc(CCN3CCOC3=O)c2c1`
CHEMBL495399	P16083	7.85	261.3 Da LogP 1.90 TPSA 68.5	✓ Ro5	✓ Clean	`COC(=O)c1ccc2occ(CCNC(C)=O)c2c1`
CHEMBL569415	P15559	7.85	364.4 Da LogP 3.52 TPSA 100.9	✓ Ro5	✓ Clean	`Cc1ccc2oc(=O)c(Cc3c(O)c4cc(C)ccc4oc3=O)c(O)c2c1`
CHEMBL571283	P15559	7.85	302.3 Da LogP 4.24 TPSA 50.4	✓ Ro5	✓ Clean	`O=c1oc2ccccc2c(O)c1Cc1ccc2ccccc2c1`
CHEMBL3770674	P16083	7.84	367.4 Da LogP 3.90 TPSA 143.4	✓ Ro5	✓ Clean	`CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3cccc([N+](=O)[O-]…`
CHEMBL3770366	P16083	7.82	367.4 Da LogP 3.90 TPSA 143.4	✓ Ro5	✓ Clean	`CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccc([N+](=O)[O-])…`
CHEMBL4435240	P16083	7.82	305.4 Da LogP 4.19 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc2nc(C)cc(N/N=C/Cc3ccccc3)c2c1`
CHEMBL573922	P15559	7.82	306.4 Da LogP 3.97 TPSA 50.4	✓ Ro5	✓ Clean	`O=c1oc2ccc3c(c2c(O)c1Cc1ccccc1)CCCC3`
CHEMBL125082	P16083	7.80	364.4 Da LogP 3.21 TPSA 69.9	✓ Ro5	✓ Clean	`CCN(CC)CCNc1ccc2nc(C)n3c4ccc(O)cc4c(=O)c1c23`
CHEMBL446329	P16083	7.80	276.3 Da LogP 2.29 TPSA 80.6	✓ Ro5	✓ Clean	`COC(=O)Nc1ccc2occ(CCNC(C)=O)c2c1`
CHEMBL8150	P16083	7.77	394.5 Da LogP 3.21 TPSA 68.1	✓ Ro5	✓ Clean	`CCN(CC)CCNc1ccc2ncn3c4c(OC)ccc(OC)c4c(=O)c1c23`
CHEMBL1237241	P16083	7.75	326.3 Da LogP 3.50 TPSA 102.8	✓ Ro5	✓ Clean	`COc1ccc2nc(C)cc(N/N=C/c3ccc([N+](=O)[O-])o3)c2c1`
CHEMBL456727	P16083	7.75	259.4 Da LogP 3.24 TPSA 29.1	✓ Ro5	✓ Clean	`CSc1ccc2cccc(CCNC(C)=O)c2c1`
CHEMBL494566	P16083	7.74	315.4 Da LogP 3.07 TPSA 68.5	✓ Ro5	✓ Clean	`COC(=O)c1ccc2occ(CCNC(=O)C3CCCC3)c2c1`
CHEMBL458209	P16083	7.68	291.4 Da LogP 1.92 TPSA 63.2	✓ Ro5	✓ Clean	`CC(=O)NCCc1cccc2ccc(S(C)(=O)=O)cc12`
CHEMBL521826	P16083	7.64	304.3 Da LogP 2.93 TPSA 80.6	✓ Ro5	✓ Clean	`COC(=O)Nc1ccc2occ(CCNC(=O)C(C)C)c2c1`
CHEMBL456691	P16083	7.62	298.3 Da LogP 3.04 TPSA 67.4	✓ Ro5	✓ Clean	`COC(=O)Nc1ccc2cccc(CNC(=O)C3CC3)c2c1`
CHEMBL582933	P15559	7.62	302.3 Da LogP 4.24 TPSA 50.4	✓ Ro5	✓ Clean	`O=c1oc2ccccc2c(O)c1Cc1cccc2ccccc12`
CHEMBL3770215	P16083	7.57	401.3 Da LogP 4.75 TPSA 100.3	✓ Ro5	✓ Clean	`CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccc(Br)cc3)o2)cc1`
CHEMBL443636	P16083	7.55	249.3 Da LogP 1.93 TPSA 46.2	✓ Ro5	✓ Clean	`CS(=O)(=O)NCCc1cccc2ccccc12`
CHEMBL34348	P16083	7.54	305.4 Da LogP 3.82 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc2cccc(CCNC(=O)c3ccccc3)c2c1`
CHEMBL576116	P15559	7.51	280.3 Da LogP 3.71 TPSA 50.4	✓ Ro5	✓ Clean	`Cc1ccc(Cc2c(O)c3ccccc3oc2=O)cc1C`
CHEMBL8219	P16083	7.51	380.4 Da LogP 2.91 TPSA 79.1	✓ Ro5	✓ Clean	`CCN(CC)CCNc1ccc2ncn3c4c(OC)ccc(O)c4c(=O)c1c23`
CHEMBL457763	P16083	7.50	292.4 Da LogP 1.17 TPSA 89.3	✓ Ro5	✓ Clean	`CC(=O)NCCc1cccc2ccc(S(N)(=O)=O)cc12`
CHEMBL24057	P16083	7.46	304.4 Da LogP 3.18 TPSA 112.9	✓ Ro5	✓ Clean	`N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1`
CHEMBL3769989	P16083	7.46	424.5 Da LogP 3.36 TPSA 187.5	1 viol.	✓ Clean	`CC(=O)O.CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)…`
CHEMBL576081	P15559	7.46	306.4 Da LogP 3.97 TPSA 50.4	✓ Ro5	✓ Clean	`O=c1oc2c3c(ccc2c(O)c1Cc1ccccc1)CCCC3`
DXH	P16083	7.44	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL456646	P16083	7.43	275.4 Da LogP 2.26 TPSA 52.2	✓ Ro5	✓ Clean	`CC(=O)NCCc1cccc2ccc([S+](C)[O-])cc12`
CHEMBL573693	P15559	7.41	280.3 Da LogP 3.71 TPSA 50.4	✓ Ro5	✓ Clean	`Cc1cc2oc(=O)c(Cc3ccccc3)c(O)c2cc1C`
STI	P16083	7.41	493.6 Da LogP 4.59 TPSA 86.3	✓ Ro5	✓ Clean	`Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)C…`
CHEMBL4463549	P16083	7.40	336.4 Da LogP 2.50 TPSA 111.1	✓ Ro5	✓ Clean	`NCCNC(=O)c1cc([N+](=O)[O-])cc2ccc(-c3ccccc3)nc12`
CHEMBL1836822	P16083	7.38	338.4 Da LogP 2.13 TPSA 89.7	✓ Ro5	✓ Clean	`C[N+](C)([O-])CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23`
CHEMBL443429	P16083	7.38	247.3 Da LogP 1.75 TPSA 88.0	✓ Ro5	✓ Clean	`CC(=O)NCCc1c[nH]c2ccc([N+](=O)[O-])cc12`

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
ZINC104896635	1.000	354.3 Da LogP -1.02 TPSA 138.8	✓ Ro5	✓ Clean	`COc1cc2ccc(=O)oc2cc1O[C@H]1O[C@H](CO)[C@H](O)[C…`
ZINC104896638	1.000	354.3 Da LogP -1.02 TPSA 138.8	✓ Ro5	✓ Clean	`COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@H](O)[…`
ZINC119632	1.000	314.4 Da LogP 4.13 TPSA 55.9	✓ Ro5	Alert	`CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21`
ZINC12353732	1.000	228.2 Da LogP 2.97 TPSA 60.7	✓ Ro5	✓ Clean	`Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1`
ZINC13099251	1.000	289.3 Da LogP 4.52 TPSA 45.6	✓ Ro5	✓ Clean	`CN(N=O)c1ccc(/C=C\c2ccnc3ccccc23)cc1`
ZINC1615342	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC1772820579	1.000	268.2 Da LogP 1.71 TPSA 90.4	✓ Ro5	✓ Clean	`N#Cc1nc2c(nc1C#N)-c1cc(F)c(F)cc1C2=O`
ZINC1857524289	1.000	228.2 Da LogP 2.97 TPSA 60.7	✓ Ro5	✓ Clean	`Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1`
ZINC19632912	1.000	240.3 Da LogP 2.82 TPSA 56.7	✓ Ro5	✓ Clean	`CC(C)Cn1cnc2c(N)nc3ccccc3c21`
ZINC20255888	1.000	305.2 Da LogP 2.20 TPSA 49.4	✓ Ro5	✓ Clean	`O=S(=O)(Nc1ccccc1Br)N1CCCC1`
ZINC2043398	1.000	499.6 Da LogP 3.46 TPSA 139.2	✓ Ro5	✓ Clean	`CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)c…`
ZINC205376278	1.000	354.3 Da LogP -1.02 TPSA 138.8	✓ Ro5	✓ Clean	`COc1cc2oc(=O)ccc2cc1O[C@@H]1O[C@H](CO)[C@H](O)[…`
ZINC2382436648	1.000	353.0 Da LogP 3.92 TPSA 30.2	✓ Ro5	✓ Clean	`Brc1ccc(-c2nc3ccc(Br)cn3n2)cc1`
ZINC253994534	1.000	472.6 Da LogP 4.96 TPSA 68.7	✓ Ro5	✓ Clean	`C1=CCOCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c…`
ZINC31156113	1.000	354.3 Da LogP -1.02 TPSA 138.8	✓ Ro5	✓ Clean	`COc1cc2oc(=O)ccc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)…`
ZINC33963622	1.000	295.3 Da LogP 3.03 TPSA 60.7	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)-c1cc3cc(O)ccc3n1C2=O`
ZINC3820043	1.000	443.6 Da LogP 3.92 TPSA 78.4	✓ Ro5	✓ Clean	`CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3…`
ZINC3869855	1.000	336.3 Da LogP 2.90 TPSA 100.9	✓ Ro5	✓ Clean	`O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O`
ZINC39129916	1.000	359.4 Da LogP 3.22 TPSA 73.8	✓ Ro5	✓ Clean	`Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1`
ZINC3950132	1.000	368.5 Da LogP 3.07 TPSA 89.2	✓ Ro5	Alert	`Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1`
ZINC3954254	1.000	289.3 Da LogP 4.52 TPSA 45.6	✓ Ro5	✓ Clean	`CN(N=O)c1ccc(/C=C/c2ccnc3ccccc23)cc1`
ZINC4082214	1.000	354.3 Da LogP -1.02 TPSA 138.8	✓ Ro5	✓ Clean	`COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)…`
ZINC43153645	1.000	472.6 Da LogP 4.96 TPSA 68.7	✓ Ro5	✓ Clean	`C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(…`
ZINC43202335	1.000	492.6 Da LogP 4.01 TPSA 96.9	✓ Ro5	✓ Clean	`CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc…`
ZINC4475105	1.000	252.2 Da LogP 0.42 TPSA 132.4	✓ Ro5	✓ Clean	`NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]`
ZINC4821732	1.000	270.3 Da LogP 4.89 TPSA 28.7	✓ Ro5	✓ Clean	`C(=C\c1c[nH]c2ccccc12)\c1ccc2ccccc2n1`
ZINC5499390	1.000	378.5 Da LogP 3.51 TPSA 58.9	✓ Ro5	✓ Clean	`CCN(CC)CCNc1ccc2nc(C)n3c4ccc(OC)cc4c(=O)c1c23`
ZINC587989	1.000	356.3 Da LogP 2.73 TPSA 100.7	✓ Ro5	Alert	`COC1=CC(=O)c2c(c(COc3ccc([N+](=O)[O-])cc3)c(C)n…`
ZINC6576216	1.000	410.4 Da LogP 4.89 TPSA 89.9	✓ Ro5	✓ Clean	`O=c1oc2ccccc2c(O)c1[C@@H]1c2ccccc2Oc2c1c(=O)oc1…`
ZINC6576219	1.000	410.4 Da LogP 4.89 TPSA 89.9	✓ Ro5	✓ Clean	`O=c1oc2ccccc2c(O)c1[C@H]1c2ccccc2Oc2c1c(=O)oc1c…`
ZINC6787	1.000	228.2 Da LogP 2.97 TPSA 60.7	✓ Ro5	✓ Clean	`Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1`
ZINC8616443	1.000	270.3 Da LogP 4.89 TPSA 28.7	✓ Ro5	✓ Clean	`C(=C/c1c[nH]c2ccccc12)\c1ccc2ccccc2n1`
ZINC8830553	1.000	476.8 Da LogP 4.68 TPSA 31.9	✓ Ro5	✓ Clean	`CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1`
ZINC901014	1.000	354.3 Da LogP -1.02 TPSA 138.8	✓ Ro5	✓ Clean	`COc1cc2ccc(=O)oc2cc1O[C@H]1O[C@@H](CO)[C@H](O)[…`
ZINC95616601	1.000	383.4 Da LogP 1.78 TPSA 107.0	✓ Ro5	✓ Clean	`COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC`
ZINC95938301	1.000	472.6 Da LogP 4.96 TPSA 68.7	✓ Ro5	✓ Clean	`C1=C\COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(…`
ZINC95817928	0.865	304.4 Da LogP 4.07 TPSA 54.4	✓ Ro5	Alert	`CC(C)=CCC[C@@](C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O`
ZINC95817929	0.865	304.4 Da LogP 4.07 TPSA 54.4	✓ Ro5	Alert	`CC(C)=CCC[C@](C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O`
ZINC1910616	0.841	471.5 Da LogP 2.99 TPSA 150.2	✓ Ro5	✓ Clean	`Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c…`
ZINC84200126	0.839	288.1 Da LogP 3.47 TPSA 30.2	✓ Ro5	✓ Clean	`Cc1ccc(-c2nc3ccc(Br)cn3n2)cc1`
ZINC22011578	0.838	482.5 Da LogP 4.05 TPSA 113.1	✓ Ro5	✓ Clean	`CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C#N)cc1)…`
ZINC255004330	0.838	499.6 Da LogP 3.47 TPSA 127.7	✓ Ro5	✓ Clean	`CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C=NN)cc1…`
ZINC84201238	0.813	292.1 Da LogP 3.30 TPSA 30.2	✓ Ro5	✓ Clean	`Fc1ccc(-c2nc3ccc(Br)cn3n2)cc1`
ZINC84221758	0.813	308.6 Da LogP 3.81 TPSA 30.2	✓ Ro5	✓ Clean	`Clc1ccc(-c2nc3ccc(Br)cn3n2)cc1`
ZINC1069091	0.809	340.3 Da LogP -1.32 TPSA 149.8	✓ Ro5	✓ Clean	`O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[…`
ZINC1368	0.809	340.3 Da LogP -1.32 TPSA 149.8	✓ Ro5	✓ Clean	`O=c1ccc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[…`
ZINC155651	0.809	340.3 Da LogP -1.32 TPSA 149.8	✓ Ro5	✓ Clean	`O=c1ccc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)…`
ZINC19968	0.809	340.3 Da LogP -1.32 TPSA 149.8	✓ Ro5	✓ Clean	`O=c1ccc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)…`
ZINC242718245	0.809	340.3 Da LogP -1.32 TPSA 149.8	✓ Ro5	✓ Clean	`O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[…`
ZINC3894277	0.809	340.3 Da LogP -1.32 TPSA 149.8	✓ Ro5	✓ Clean	`O=c1ccc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](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.