Protein profile

VK055_1206

short chain dehydrogenase family protein

Genome: KpATCC43816

Gene: AIK79829.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GW04

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Amino acids 235

Annotations 1

Features 14

PDB binders 16

Druggability 0.282

Overview

Basic information about this protein and its source genome.

Accession: VK055_1206
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK79829.1
Status: annotated
Amino acids: 235
Structure source: AlphaFold + ColabFold

GO:0016616 Catalysis of an oxidation-reduction (redox) reaction in which a CH-OH group acts as a hydrogen or electron donor and reduces NAD+ or NADP.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 27.0
Human E-value: 1.04e-09
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 35.714
Localization: Extracellular
ColabFold pLDDT: 95.51

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 0.282

Structure A0A0H3GW04

Pocket Pocket 18

P2Rank 0.916

Structure A0A0H3GW04

Pocket Pocket 1

ColabFold model

FPocket 0.65 · Pocket 4

P2Rank 0.899 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 8 / 4744 genomes with a hit

Normalized 0.002

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0016616 Catalysis of an oxidation-reduction (redox) reaction in which a CH-OH group acts as a hydrogen or electron donor and reduces NAD+ or NADP.

Sequence Features

Domain/signature hits from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
7	195	Pfam	PF00106	short chain dehydrogenase
7	195	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
6	235	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
6	235	InterPro	IPR036291	NAD(P)-binding domain superfamily
1	235	Gene3D	G3DSA:3.40.50.720	-
8	25	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
8	25	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
80	91	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
80	91	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
178	195	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
178	195	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
157	176	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
157	176	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
7	235	PANTHER	PTHR45458	SHORT-CHAIN DEHYDROGENASE/REDUCTASE SDR

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_A0A0H3GW04	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_1206	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
18				0.282
19				0.005
5				0.003

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				32.5	0.916

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
4				0.65
18				0.019
3				0.016
1				0.0

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				29.76	0.899

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.

166 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
5SD	1QYW	P14061	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([…`
AND	3DHE	P14061	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(…`
AOM	3KM0	P14061	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4…`
ASD	1QYX	P14061	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]…`
DHT	1DHT	P14061	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([…`
E2B	3HB4	P14061	405.5 Da LogP 4.18 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]…`
EM9	6DTP	P14061	560.3 Da LogP 8.21 TPSA 60.8	2 viol.	✓ Clean	`CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(ccc2[C@@H]3…`
EQI	1EQU	P14061	268.4 Da LogP 3.74 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(cc4CC=C3[C@@H]1CCC2=O)O`
EST	1A27	P14061	272.4 Da LogP 3.61 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H…`
F0A	6CGC	P14061	435.6 Da LogP 4.19 TPSA 92.8	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1C[C@@H…`
F0D	6CGE	P14061	496.5 Da LogP 5.41 TPSA 63.3	1 viol.	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]…`
F3V	6CI9	A0QP46	73.1 Da LogP -0.47 TPSA 43.1	✓ Ro5	✓ Clean	`CC(=O)CN`
HYC	1I5R	P14061	677.8 Da LogP 4.54 TPSA 186.1	2 viol.	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]…`
J3Z	6MNC	P14061	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)O`
NCA	5WQP	Q9HWU9	122.1 Da LogP 0.18 TPSA 56.0	✓ Ro5	✓ Clean	`c1cc(cnc1)C(=O)N`
TES	1JTV	P14061	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(…`

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
CHEMBL4457145	P14061	10.00	503.5 Da LogP 5.88 TPSA 83.5	2 viol.	✓ Clean	`Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)…`
CHEMBL4529443	P14061	10.00	503.5 Da LogP 5.88 TPSA 83.5	2 viol.	✓ Clean	`Cc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F…`
CHEMBL4063985	P14061	9.70	380.8 Da LogP 5.30 TPSA 57.5	1 viol.	✓ Clean	`Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(Cl)c1O`
CHEMBL4103524	P14061	9.52	394.8 Da LogP 5.60 TPSA 46.5	1 viol.	✓ Clean	`COc1c(C)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cl`
CHEMBL4101264	P14061	9.40	360.4 Da LogP 4.95 TPSA 57.5	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(C)c1O`
CHEMBL4283851	P14061	9.40	433.2 Da LogP 6.08 TPSA 46.5	1 viol.	✓ Clean	`COc1c(Cl)cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c…`
CHEMBL4063839	P14061	9.30	366.8 Da LogP 4.99 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccc(O)c(Cl)c2)s1)c1c(F)ccc(O)c1F`
CHEMBL4079675	P14061	9.30	415.2 Da LogP 5.95 TPSA 46.5	1 viol.	✓ Clean	`COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cl`
CHEMBL4454887	P14061	9.30	431.7 Da LogP 6.46 TPSA 46.5	1 viol.	✓ Clean	`COc1c(Cl)cc(-c2ccc(C(=O)c3c(Cl)ccc(O)c3F)s2)cc1…`
CHEMBL4466918	P14061	9.22	514.5 Da LogP 5.44 TPSA 107.3	2 viol.	✓ Clean	`N#Cc1ccccc1S(=O)(=O)Nc1cccc(-c2ccc(C(=O)c3cc(F)…`
CHEMBL4546082	P14061	9.15	523.9 Da LogP 6.22 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)s1)…`
CHEMBL4464314	P14061	9.10	523.9 Da LogP 6.22 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccc(Cl)c3)c2)s1)…`
CHEMBL4077264	P14061	9.05	374.4 Da LogP 5.26 TPSA 46.5	1 viol.	✓ Clean	`COc1c(C)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1C`
CHEMBL4286251	P14061	9.05	378.4 Da LogP 5.09 TPSA 57.5	1 viol.	✓ Clean	`Cc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc(C)c1O`
CHEMBL4071245	P14061	8.96	445.9 Da LogP 3.87 TPSA 106.7	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2…`
CHEMBL4099360	P14061	8.92	350.8 Da LogP 5.28 TPSA 37.3	1 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(Cl)c2)s1)c1c(F)ccc(O)c1F`
CHEMBL4290218	P14061	8.92	392.4 Da LogP 5.39 TPSA 46.5	1 viol.	✓ Clean	`COc1c(C)cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc…`
CHEMBL4441152	P14061	8.92	507.5 Da LogP 5.71 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)s1)c…`
CHEMBL4062959	P14061	8.89	380.8 Da LogP 5.29 TPSA 46.5	1 viol.	✓ Clean	`COc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cl`
CHEMBL4062685	P14061	8.85	521.0 Da LogP 4.96 TPSA 70.1	1 viol.	✓ Clean	`COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1C…`
CHEMBL4072794	P14061	8.85	463.8 Da LogP 4.00 TPSA 106.7	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2…`
CHEMBL4582194	P14061	8.85	471.5 Da LogP 5.43 TPSA 83.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1c(…`
CHEMBL4287575	P14061	8.82	373.4 Da LogP 5.25 TPSA 53.1	1 viol.	✓ Clean	`O=C(c1ccc(-c2cccc3[nH]ccc23)s1)c1cc(F)c(F)c(O)c…`
CHEMBL4291714	P14061	8.77	384.8 Da LogP 5.13 TPSA 57.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2ccc(O)c(Cl)c2)s1)c1cc(F)c(F)c(O)c1F`
CHEMBL4538007	P14061	8.77	488.0 Da LogP 5.95 TPSA 83.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1c(…`
CHEMBL3629585	P14061	8.70	634.4 Da LogP 7.09 TPSA 92.7	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F…`
CHEMBL3629590	P14061	8.70	435.5 Da LogP 4.53 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)C3CC3)c2)s1)c1c(F)c…`
CHEMBL4585585	P14061	8.70	521.5 Da LogP 6.02 TPSA 83.5	2 viol.	✓ Clean	`Cc1ccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1NS(…`
CHEMBL4060257	P14061	8.68	507.0 Da LogP 4.65 TPSA 81.1	1 viol.	Alert	`CC(=O)N1CCN(Cc2cc(-c3ccc(C(=O)c4c(F)ccc(O)c4F)s…`
CHEMBL4082298	P14061	8.68	461.9 Da LogP 4.93 TPSA 77.2	✓ Ro5	✓ Clean	`COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1C…`
CHEMBL373257	P14061	8.66	497.5 Da LogP 6.23 TPSA 69.6	1 viol.	✓ Clean	`Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F…`
CHEMBL4078356	P14061	8.66	411.4 Da LogP 3.21 TPSA 106.7	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1cccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s…`
CHEMBL4443578	P14061	8.64	525.5 Da LogP 5.85 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2ccc(F)c(NS(=O)(=O)c3ccc(F)cc3)c2)s…`
CHEMBL4091749	P14061	8.62	401.2 Da LogP 5.64 TPSA 57.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2cc(Cl)c(O)c(Cl)c2)s1)c1c(F)ccc(O)c…`
CHEMBL4450585	P14061	8.62	652.4 Da LogP 7.23 TPSA 92.7	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F…`
CHEMBL4102153	P14061	8.60	429.4 Da LogP 3.35 TPSA 106.7	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2…`
CHEMBL4099681	P14061	8.57	447.4 Da LogP 3.49 TPSA 106.7	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2…`
CHEMBL5089787	P14061	8.57	341.8 Da LogP 4.89 TPSA 53.7	✓ Ro5	✓ Clean	`Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(O)c(Cl)c2)o1`
CHEMBL5080299	P14061	8.54	335.4 Da LogP 4.85 TPSA 53.7	✓ Ro5	✓ Clean	`Cc1ccccc1N(C)C(=O)c1ccc(-c2cc(C)c(O)c(C)c2)o1`
CHEMBL5090458	P14061	8.54	376.2 Da LogP 5.54 TPSA 53.7	1 viol.	✓ Clean	`Cc1ccccc1N(C)C(=O)c1ccc(-c2cc(Cl)c(O)c(Cl)c2)o1`
CHEMBL4071588	P14061	8.52	332.3 Da LogP 4.34 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccc(O)cc2)s1)c1c(F)ccc(O)c1F`
CHEMBL4537350	P14061	8.52	417.7 Da LogP 6.16 TPSA 57.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2cc(Cl)c(O)c(Cl)c2)s1)c1c(Cl)ccc(O)…`
CHEMBL4286141	P14061	8.51	368.3 Da LogP 4.61 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccc(O)c(F)c2)s1)c1cc(F)c(F)c(O)c1F`
CHEMBL4576023	P14061	8.51	543.5 Da LogP 5.99 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cc(F)c(F)c(NS(=O)(=O)c3ccc(F)cc3)c…`
CHEMBL5440157	P14061	8.49	430.5 Da LogP 3.44 TPSA 123.1	✓ Ro5	✓ Clean	`Cc1ccc(OS(N)(=O)=O)cc1N(C)C(=O)c1ccc(-c2cc(C)c(…`
CHEMBL4088861	P14061	8.48	357.3 Da LogP 4.21 TPSA 81.3	✓ Ro5	✓ Clean	`N#Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)ccc1O`
CHEMBL4284771	P14061	8.48	350.3 Da LogP 4.47 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2cccc(O)c2)s1)c1cc(F)c(F)c(O)c1F`
CHEMBL4076477	P14061	8.47	411.4 Da LogP 3.21 TPSA 106.7	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2…`
CHEMBL4080385	P14061	8.46	352.3 Da LogP 4.91 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccc(F)cc2F)s1)c1c(F)ccc(O)c1F`
CHEMBL4459275	P14061	8.41	514.5 Da LogP 5.44 TPSA 107.3	2 viol.	✓ Clean	`N#Cc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c…`
CHEMBL4513439	P14061	8.41	543.5 Da LogP 5.99 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cc(NS(=O)(=O)c3ccc(F)cc3)c(F)cc2F)…`
CHEMBL3629588	P14061	8.40	472.5 Da LogP 4.83 TPSA 96.4	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccnc3)c2)s1)c1c(…`
CHEMBL4443361	P14061	8.37	514.5 Da LogP 5.44 TPSA 107.3	2 viol.	✓ Clean	`N#Cc1ccc(S(=O)(=O)Nc2ccccc2-c2ccc(C(=O)c3cc(F)c…`
CHEMBL4439604	P14061	8.34	453.5 Da LogP 4.67 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)C3CC3)c2)s1)c1cc(F)…`
CHEMBL4091053	P14061	8.33	478.9 Da LogP 4.70 TPSA 61.8	✓ Ro5	✓ Clean	`COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1C…`
CHEMBL4289569	P14061	8.33	419.2 Da LogP 5.78 TPSA 57.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2cc(Cl)c(O)c(Cl)c2)s1)c1cc(F)c(F)c(…`
CHEMBL4552641	P14061	8.32	557.5 Da LogP 6.59 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2…`
CHEMBL1277801	P14061	8.30	330.8 Da LogP 4.71 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1cccc(O)c1)c1ccc(-c2ccc(O)c(Cl)c2)s1`
CHEMBL2170762	P14061	8.30	289.3 Da LogP 3.08 TPSA 70.4	✓ Ro5	✓ Clean	`O=C(c1nc2ccc(O)cc2s1)c1cccc(O)c1F`
CHEMBL4474456	P14061	8.30	521.5 Da LogP 6.02 TPSA 83.5	2 viol.	✓ Clean	`Cc1c(NS(=O)(=O)c2ccc(F)cc2)cccc1-c1ccc(C(=O)c2c…`
CHEMBL4276985	P14061	8.28	385.3 Da LogP 4.63 TPSA 63.3	✓ Ro5	✓ Clean	`Nc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc(F)c1F`
CHEMBL4295076	P14061	8.28	350.3 Da LogP 4.47 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccccc2O)s1)c1cc(F)c(F)c(O)c1F`
CHEMBL4292910	P14061	8.24	373.4 Da LogP 5.25 TPSA 53.1	1 viol.	✓ Clean	`O=C(c1ccc(-c2ccc3[nH]ccc3c2)s1)c1cc(F)c(F)c(O)c…`
CHEMBL4278956	P14061	8.23	364.3 Da LogP 4.26 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2cccc(CO)c2)s1)c1cc(F)c(F)c(O)c1F`
CHEMBL1277617	P14061	8.22	314.3 Da LogP 4.20 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1cccc(O)c1)c1ccc(-c2cccc(O)c2F)s1`
CHEMBL3629589	P14061	8.22	475.5 Da LogP 4.16 TPSA 101.3	✓ Ro5	✓ Clean	`Cn1cnc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4c(F)ccc(O…`
CHEMBL4089862	P14061	8.22	379.3 Da LogP 5.67 TPSA 46.5	1 viol.	✓ Clean	`COc1c(Cl)cc(-c2ccc(C(=O)c3cccc(O)c3)s2)cc1Cl`
CHEMBL4285743	P14061	8.22	573.5 Da LogP 6.47 TPSA 92.7	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)c…`
CHEMBL4476100	P14061	8.22	356.4 Da LogP 5.12 TPSA 57.5	1 viol.	✓ Clean	`Cc1cc(-c2ccc(C(=O)c3cc(F)cc(O)c3C)s2)cc(C)c1O`
CHEMBL4455556	P14061	8.20	490.5 Da LogP 4.96 TPSA 96.4	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccnc3)c2)s1)c1cc…`
CHEMBL4276934	P14061	8.17	334.3 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccccc2)s1)c1cc(F)c(F)c(O)c1F`
CHEMBL4293119	P14061	8.17	364.3 Da LogP 4.78 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccccc1-c1ccc(C(=O)c2cc(F)c(F)c(O)c2F)s1`
CHEMBL4471724	P14061	8.16	524.9 Da LogP 5.62 TPSA 96.4	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Cl)nc3)c2)s1)…`
CHEMBL3645224	P14061	8.15	383.4 Da LogP 5.78 TPSA 47.6	1 viol.	✓ Clean	`COc1cc(C(=O)Nc2ccccc2)cc(-c2ccc3cc(OC)ccc3c2)c1`
CHEMBL4066635	P14061	8.15	429.4 Da LogP 3.35 TPSA 106.7	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1cccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s…`
CHEMBL4092593	P14061	8.15	370.3 Da LogP 5.05 TPSA 37.3	1 viol.	✓ Clean	`O=C(c1ccc(-c2ccc(F)cc2F)s1)c1cc(F)c(F)c(O)c1F`
CHEMBL4293115	P14061	8.15	350.3 Da LogP 4.47 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccc(O)cc2)s1)c1cc(F)c(F)c(O)c1F`
CHEMBL4283199	P14061	8.14	364.3 Da LogP 4.78 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c1`
CHEMBL4461477	P14061	8.14	453.5 Da LogP 5.29 TPSA 83.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1cc…`
CHEMBL256777	P14061	8.12	271.4 Da LogP 3.47 TPSA 30.7	✓ Ro5	✓ Clean	`C1CCc2nnc(C34CC5CC(CC(C5)C3)C4)n2CC1`
CHEMBL5193698	P14061	8.12	325.3 Da LogP 4.38 TPSA 53.7	✓ Ro5	✓ Clean	`Cc1cc(F)ccc1N(C)C(=O)c1ccc(-c2ccc(O)cc2)o1`
CHEMBL1277708	P14061	8.10	310.4 Da LogP 4.37 TPSA 57.5	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc(C(=O)c3cccc(O)c3)s2)ccc1O`
CHEMBL3629439	P14061	8.10	598.4 Da LogP 6.81 TPSA 92.7	2 viol.	✓ Clean	`O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3ccc(B…`
CHEMBL4073469	P14061	8.10	399.4 Da LogP 5.29 TPSA 70.3	1 viol.	✓ Clean	`CC(C)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1C…`
CHEMBL4528459	P14061	8.10	412.4 Da LogP 4.17 TPSA 71.4	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F…`
CHEMBL577338	P14061	8.10	286.3 Da LogP 4.63 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1cccc(-c2ccc(-c3ccc(O)c(F)c3)s2)c1`
CHEMBL4519897	P14061	8.09	470.0 Da LogP 5.81 TPSA 83.5	1 viol.	✓ Clean	`O=C(c1ccc(Cl)c(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3c…`
CHEMBL5076534	P14061	8.09	321.4 Da LogP 4.55 TPSA 53.7	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc(C(=O)N(C)c3ccccc3C)o2)ccc1O`
CHEMBL4584616	P14061	8.06	560.9 Da LogP 5.90 TPSA 96.4	2 viol.	✓ Clean	`O=C(c1ccc(-c2cc(NS(=O)(=O)c3ccc(Cl)nc3)c(F)cc2F…`
CHEMBL3629584	P14061	8.00	331.3 Da LogP 4.21 TPSA 63.3	✓ Ro5	✓ Clean	`Nc1cccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c1`
CHEMBL3645221	P14061	8.00	321.4 Da LogP 4.48 TPSA 47.6	✓ Ro5	✓ Clean	`COc1ccc2cc(-c3ccc(NC(C)=O)c(OC)c3)ccc2c1`
CHEMBL4447938	P14061	8.00	514.5 Da LogP 5.44 TPSA 107.3	2 viol.	✓ Clean	`N#Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(…`
CHEMBL4450450	P14061	8.00	427.4 Da LogP 4.14 TPSA 83.5	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3…`
CHEMBL5078630	P14061	8.00	325.3 Da LogP 4.38 TPSA 53.7	✓ Ro5	✓ Clean	`Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(O)c(F)c2)o1`
CHEMBL5089172	P14061	8.00	325.3 Da LogP 4.38 TPSA 53.7	✓ Ro5	✓ Clean	`Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(O)cc2F)o1`
CHEMBL4064200	P14061	7.99	445.9 Da LogP 3.87 TPSA 106.7	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2…`
CHEMBL2170750	P14061	7.96	289.3 Da LogP 3.08 TPSA 70.4	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1nc2ccc(O)cc2s1`
CHEMBL4083849	P14061	7.96	316.3 Da LogP 4.63 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccccc2)s1)c1c(F)ccc(O)c1F`
CHEMBL5429832	P14061	7.96	430.5 Da LogP 3.44 TPSA 123.1	✓ Ro5	✓ Clean	`Cc1cc(OS(N)(=O)=O)ccc1N(C)C(=O)c1ccc(-c2cc(C)c(…`
CHEMBL4470668	P14061	7.94	550.5 Da LogP 5.72 TPSA 107.3	2 viol.	✓ Clean	`N#Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(C(=O)c4cc(F)c(F)…`

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
ZINC100031739	1.000	268.4 Da LogP 3.74 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O`
ZINC11592545	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@]43C)[C@…`
ZINC118912393	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC12496215	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC1319510	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CCC2=O`
ZINC13509425	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O`
ZINC13535725	1.000	284.2 Da LogP 2.81 TPSA 104.0	✓ Ro5	✓ Clean	`O=c1c2c(O)cc(O)cc2oc2oc3cc(O)ccc3c12`
ZINC13547862	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(…`
ZINC1547139856	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@H…`
ZINC1682242	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]3CC[C@@H](O)[…`
ZINC16890045	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@@]43C)…`
ZINC173985	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43…`
ZINC238901809	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC238901810	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC253498271	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C[C@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C…`
ZINC253617314	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]43C…`
ZINC31991	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CCC2=O`
ZINC3201369	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CCC2=O`
ZINC3201371	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CCC2=O`
ZINC3844007	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(…`
ZINC3869898	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC2…`
ZINC3869899	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC2…`
ZINC3872469	1.000	268.4 Da LogP 3.74 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CC[C@@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O`
ZINC3875071	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@@…`
ZINC3881403	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)…`
ZINC3881426	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O`
ZINC394228	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C…`
ZINC3983870	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC3983872	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C…`
ZINC39949190	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@…`
ZINC402897	1.000	268.4 Da LogP 3.74 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3C(=CCc4cc(O)ccc43)[C@H]1CCC2=O`
ZINC402898	1.000	268.4 Da LogP 3.74 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O`
ZINC402899	1.000	268.4 Da LogP 3.74 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@H]1CCC2=O`
ZINC403848	1.000	268.4 Da LogP 3.74 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O`
ZINC4081985	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C…`
ZINC4081988	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C…`
ZINC4096200	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)…`
ZINC4175375	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@@]43C)…`
ZINC4521756	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CCC2=O`
ZINC45254284	1.000	282.4 Da LogP 4.80 TPSA 40.5	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc(-c3cccc(O)c3)s2)ccc1O`
ZINC4538008	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC518473	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC…`
ZINC519267	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CC(=O)CC[C@]43C)…`
ZINC5494877	1.000	271.4 Da LogP 3.47 TPSA 30.7	✓ Ro5	✓ Clean	`C1CCc2nnc(C34CC5CC(CC(C5)C3)C4)n2CC1`
ZINC58508851	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)…`
ZINC595364	1.000	401.9 Da LogP 3.32 TPSA 79.4	✓ Ro5	✓ Clean	`CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1`
ZINC6482659	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C…`
ZINC6482817	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC8602992	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H…`
ZINC9212438	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CC(=O)CC[C@@]43C…`

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.