Protein profile

VK055_2395

H(+)/Cl(-) exchange transporter ClcA

Genome: KpATCC43816

Gene: AIK80992.1 clcA Structure source: AlphaFold + ColabFold UniProt A0A0H3GNH8

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Amino acids 472

Annotations 7

Features 54

PDB binders 4

Druggability 0.581

Overview

Basic information about this protein and its source genome.

Accession: VK055_2395
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK80992.1 clcA
Status: annotated
Amino acids: 472
Structure source: AlphaFold + ColabFold

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0006821 The directed movement of chloride into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. GO:0005247 Enables the transmembrane transfer of a chloride ion by a voltage-gated channel. A voltage-gated channel is a channel whose open state is dependent on the voltage across the membrane in which it is embedded. GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other. GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins. GO:0015108 Enables the transfer of chloride ions from one side of a membrane to the other.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 32.716
Human E-value: 4.31e-10
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 91.26

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 0.581

Structure A0A0H3GNH8

Pocket Pocket 28

P2Rank 0.818

Structure A0A0H3GNH8

Pocket Pocket 1

ColabFold model

FPocket 0.714 · Pocket 7

P2Rank 0.822 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 123 / 4744 genomes with a hit

Normalized 0.026

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

7 GO

Gene Ontology (GO)

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0006821 The directed movement of chloride into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.
GO:0005247 Enables the transmembrane transfer of a chloride ion by a voltage-gated channel. A voltage-gated channel is a channel whose open state is dependent on the voltage across the membrane in which it is embedded.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0015108 Enables the transfer of chloride ions from one side of a membrane to the other.
GO:0015297 Enables the active transport of a solute across a membrane by a mechanism whereby two or more species are transported in opposite directions in a tightly coupled process not directly linked to a form of energy other than chemiosmotic energy. The reaction is: solute A(out) + solute B(in) = solute A(in) + solute B(out).

Sequence Features

Domain/signature hits from InterPro and related databases.

54 records

Show feature table

Start	End	DB	Term	Name
54	75	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
414	419	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
418	440	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
42	450	CDD	cd01031	EriC
1	32	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
320	342	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
98	127	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
391	413	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
16	461	Gene3D	G3DSA:1.10.3080.10	Clc chloride channel
388	413	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
91	436	Pfam	PF00654	Voltage gated chloride channel
91	436	InterPro	IPR001807	Chloride channel, voltage gated
76	97	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
213	232	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
291	308	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
33	53	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
3	469	Hamap	MF_01128	H(+)/Cl(-) exchange transporter ClcA [clcA].
3	469	InterPro	IPR023861	Chloride channel, ClcA
128	146	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
354	376	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
22	453	SUPERFAMILY	SSF81340	Clc chloride channel
22	453	InterPro	IPR014743	Chloride channel, core
210	232	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
31	53	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
124	146	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
420	439	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
252	271	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
147	176	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
360	382	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
18	453	PANTHER	PTHR45711	CHLORIDE CHANNEL PROTEIN
16	461	FunFam	G3DSA:1.10.3080.10:FF:000005	H(+)/Cl(-) exchange transporter ClcA
349	359	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
102	119	PRINTS	PR00762	Chloride channel signature
102	119	InterPro	IPR001807	Chloride channel, voltage gated
352	372	PRINTS	PR00762	Chloride channel signature
352	372	InterPro	IPR001807	Chloride channel, voltage gated
183	202	PRINTS	PR00762	Chloride channel signature
183	202	InterPro	IPR001807	Chloride channel, voltage gated
387	403	PRINTS	PR00762	Chloride channel signature
387	403	InterPro	IPR001807	Chloride channel, voltage gated
405	424	PRINTS	PR00762	Chloride channel signature
405	424	InterPro	IPR001807	Chloride channel, voltage gated
202	212	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
233	251	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
291	310	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
252	274	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
309	327	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
272	290	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
383	387	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
440	472	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
328	348	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
177	201	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
179	201	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
75	97	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.

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_A0A0H3GNH8	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_2395	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
17				0.098
2				0.003
3				0.0
21				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	Score	Probability
1	21.8	0.818
2	15.55	0.676
3	2.32	0.048
4	2.09	0.039
5	1.25	0.01

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				0.033
1				0.008
15				0.005
8				0.001

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	22.15	0.822
2	17.09	0.717
3	2.75	0.068
4	1.34	0.013

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.

60 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
BXA	6ADC	P37019	138.9 Da LogP 0.47 TPSA 37.3	✓ Ro5	✓ Clean	`C(C(=O)O)Br`
MYS	1KPL	Q8ZRP8	212.4 Da LogP 6.10 TPSA 0.0	1 viol.	✓ Clean	`CCCCCCCCCCCCCCC`
SEK	2H2P	P37019	105.0 Da LogP -0.36 TPSA 23.8	✓ Ro5	✓ Clean	`C(#N)[Se-]`
Y01	5TR1	E1B792	486.7 Da LogP 7.80 TPSA 63.6	1 viol.	✓ Clean	`CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3…`

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
CHEMBL6028327	P51788	8.70	388.3 Da LogP 6.01 TPSA 58.6	1 viol.	✓ Clean	`O=C(O)c1ccccc1Nc1c(Cl)ccc(OCc2ccccc2)c1Cl`
CHEMBL5788508	P51788	6.70	277.7 Da LogP 4.12 TPSA 53.1	✓ Ro5	✓ Clean	`Cc1ccc(Cl)c2[nH]c3c(C(=O)O)ccc(F)c3c12`
CHEMBL541236	P51788	6.52	310.2 Da LogP 4.67 TPSA 49.3	✓ Ro5	✓ Clean	`Cc1ccc(Cl)c(Nc2ccccc2CC(=O)O)c1Cl`
CHEMBL5889110	P51788	6.16	297.1 Da LogP 4.14 TPSA 62.2	✓ Ro5	✓ Clean	`Cc1ccc(Cl)c(Nc2ncccc2C(=O)O)c1Cl`
CHEMBL1201134	P51788	—	390.5 Da LogP 4.31 TPSA 83.8	✓ Ro5	✓ Clean	`CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]…`
CHEMBL2103799	P51788	—	404.5 Da LogP 4.56 TPSA 83.8	✓ Ro5	✓ Clean	`CC[C@H](C)CC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=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
ZINC43773422	1.000	390.5 Da LogP 4.31 TPSA 83.8	✓ Ro5	✓ Clean	`CCCCC(F)(F)[C@]1(O)CC[C@@H]2[C@H](CC(=O)[C@@H]2…`
ZINC6095281	0.725	312.2 Da LogP 4.07 TPSA 69.6	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(Cl)ccc(O)c1Cl`
ZINC1281	0.684	296.2 Da LogP 4.36 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC1655	0.683	296.2 Da LogP 4.74 TPSA 49.3	✓ Ro5	✓ Clean	`Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl`
ZINC4217348	0.676	416.6 Da LogP 4.93 TPSA 80.7	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C…`
ZINC1329556	0.667	262.7 Da LogP 3.49 TPSA 62.2	✓ Ro5	✓ Clean	`Cc1ccc(Nc2ncccc2C(=O)O)cc1Cl`
ZINC118930840	0.657	432.6 Da LogP 4.52 TPSA 89.9	✓ Ro5	✓ Clean	`COC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)…`
ZINC2382312535	0.657	432.6 Da LogP 4.52 TPSA 89.9	✓ Ro5	✓ Clean	`COC(=O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O…`
ZINC2382312536	0.657	432.6 Da LogP 4.52 TPSA 89.9	✓ Ro5	✓ Clean	`COC(=O)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O…`
ZINC2382312537	0.657	432.6 Da LogP 4.52 TPSA 89.9	✓ Ro5	✓ Clean	`COC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=…`
ZINC247818219	0.657	432.6 Da LogP 4.52 TPSA 89.9	✓ Ro5	✓ Clean	`COC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)…`
ZINC247818226	0.657	432.6 Da LogP 4.52 TPSA 89.9	✓ Ro5	✓ Clean	`COC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O…`
ZINC253614182	0.657	432.6 Da LogP 4.52 TPSA 89.9	✓ Ro5	✓ Clean	`COC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)…`
ZINC253614183	0.657	432.6 Da LogP 4.52 TPSA 89.9	✓ Ro5	✓ Clean	`COC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O…`
ZINC159568333	0.630	266.7 Da LogP 3.32 TPSA 62.2	✓ Ro5	✓ Clean	`O=C(O)c1cccnc1Nc1c(F)cccc1Cl`
ZINC1545440	0.615	213.4 Da LogP 4.65 TPSA 26.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCN`
ZINC1644076	0.615	214.4 Da LogP 4.68 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCO`
ZINC1680803	0.615	200.4 Da LogP 4.29 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCO`
ZINC195766643	0.615	231.9 Da LogP 2.93 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCC[Sn+3]`
ZINC59144932	0.615	202.4 Da LogP 4.84 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCCS`
ZINC206312151	0.614	262.7 Da LogP 3.62 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(OCc2ccccc2)c1Cl`
ZINC5781224	0.614	310.2 Da LogP 4.83 TPSA 38.3	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl`
ZINC1560409987	0.613	389.5 Da LogP 4.81 TPSA 86.7	✓ Ro5	✓ Clean	`CCCCC(F)(F)[C@@]1(O)CC[C@@H]2C(CCCCCCC(=O)O)=C(…`
ZINC2506700	0.605	340.6 Da LogP 4.47 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Br`
ZINC26395789	0.605	279.7 Da LogP 3.85 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(F)cccc1Cl`
ZINC21509888	0.600	283.1 Da LogP 3.83 TPSA 62.2	✓ Ro5	✓ Clean	`O=C(O)c1cccnc1Nc1ccc(Cl)c(Cl)c1`
ZINC34493982	0.600	297.1 Da LogP 4.27 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1c(Cl)ccc(OCc2ccccc2)c1Cl`
ZINC1195	0.596	262.7 Da LogP 3.49 TPSA 62.2	✓ Ro5	✓ Clean	`Cc1c(Cl)cccc1Nc1ncccc1C(=O)O`
ZINC2383046	0.595	312.2 Da LogP 4.07 TPSA 69.6	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl`
ZINC257356886	0.594	360.5 Da LogP 4.88 TPSA 46.5	✓ Ro5	✓ Clean	`CC(=O)O[C@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@…`
ZINC257356887	0.594	360.5 Da LogP 4.88 TPSA 46.5	✓ Ro5	✓ Clean	`CC(=O)O[C@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@…`
ZINC257356888	0.594	360.5 Da LogP 4.88 TPSA 46.5	✓ Ro5	✓ Clean	`CC(=O)O[C@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@…`
ZINC257356889	0.594	360.5 Da LogP 4.88 TPSA 46.5	✓ Ro5	✓ Clean	`CC(=O)O[C@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@…`
ZINC930771	0.587	242.3 Da LogP 3.14 TPSA 62.2	✓ Ro5	✓ Clean	`Cc1ccc(Nc2ncccc2C(=O)O)cc1C`
ZINC82041028	0.586	359.6 Da LogP 4.84 TPSA 52.3	✓ Ro5	✓ Clean	`CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@…`
ZINC82041029	0.586	359.6 Da LogP 4.84 TPSA 52.3	✓ Ro5	✓ Clean	`CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@…`
ZINC82041030	0.586	359.6 Da LogP 4.84 TPSA 52.3	✓ Ro5	✓ Clean	`CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C…`
ZINC82041031	0.586	359.6 Da LogP 4.84 TPSA 52.3	✓ Ro5	✓ Clean	`CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C…`
ZINC2569322	0.581	282.1 Da LogP 4.44 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1Nc1c(Cl)cccc1Cl`
ZINC1329558	0.578	228.3 Da LogP 2.83 TPSA 62.2	✓ Ro5	✓ Clean	`Cc1ccccc1Nc1ncccc1C(=O)O`
ZINC3201071	0.574	276.7 Da LogP 3.93 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1c(C(=O)O)ccc(OCc2ccccc2)c1Cl`
ZINC930772	0.574	242.3 Da LogP 3.14 TPSA 62.2	✓ Ro5	✓ Clean	`Cc1ccc(C)c(Nc2ncccc2C(=O)O)c1`
ZINC100027350	0.571	227.4 Da LogP 4.91 TPSA 12.0	✓ Ro5	✓ Clean	`CCCCCCCCNCCCCCCC`
ZINC1627284	0.571	214.4 Da LogP 4.94 TPSA 9.2	✓ Ro5	✓ Clean	`CCCCCCCOCCCCCCC`
ZINC1699899	0.571	202.4 Da LogP 4.88 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCSCCCCCC`
ZINC1724011	0.571	213.4 Da LogP 4.52 TPSA 12.0	✓ Ro5	✓ Clean	`CCCCCCCNCCCCCCC`
ZINC2564179	0.571	214.4 Da LogP 4.94 TPSA 9.2	✓ Ro5	✓ Clean	`CCCCCCCCOCCCCCC`
ZINC118924147	0.569	387.6 Da LogP 4.62 TPSA 69.4	✓ Ro5	✓ Clean	`CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@…`
ZINC118924150	0.569	387.6 Da LogP 4.62 TPSA 69.4	✓ Ro5	✓ Clean	`CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C…`
ZINC118924152	0.569	387.6 Da LogP 4.62 TPSA 69.4	✓ Ro5	✓ Clean	`CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C…`

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.