Compound detail

SMILES: COc1cccc2c1[n+](C/C=C/c1ccc(Cl)cc1)cn2Cc1ccc(-c2ccccc2)cc1

Formula: C30H26ClN2O+ | MW: 466.0040000000002

LogP: 7.019500000000007 | TPSA: 18.04

HBA/HBD: 1/- | RotB: 7

InChIKey: BVIAYBUBUABZLD-VOTSOKGWSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Highlighted: 1 pattern Benzene Clear highlight

Bio motif

Biphenyl H-bond acceptor N ×2 H-bond acceptor O Gatekeeper aromatic ×4

Functional group

Chlorine Aryl ether Ether Alkene

Ring system

Benzene ×4

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.774106	-
DOCK_BASE_INTER_RANK	-0.781349	-
DOCK_BASE_INTER_RANK	-0.779717	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	9	-
DOCK_FINAL_RANK	1.092075	-
DOCK_FINAL_RANK	1.081237	-
DOCK_FINAL_RANK	0.824689	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:THR137	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:LEU94	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PHE91	1	-
DOCK_IFP::B:PRO50	1	-
DOCK_IFP::B:PRO88	1	-
DOCK_IFP::B:THR180	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:TYR162	1	-
DOCK_IFP::B:VAL30	1	-
DOCK_IFP::B:VAL31	1	-
DOCK_IFP::B:VAL49	1	-
DOCK_IFP::B:VAL87	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.636422	-
DOCK_MAX_CLASH_OVERLAP	0.636355	-
DOCK_MAX_CLASH_OVERLAP	0.636445	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	1.073459	-
DOCK_PRE_RANK	1.057282	-
DOCK_PRE_RANK	0.808972	-
DOCK_PRIMARY_POSE_ID	343	-
DOCK_PRIMARY_POSE_ID	1010	-
DOCK_PRIMARY_POSE_ID	5670	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	selection_import_t01	-
DOCK_REPORT_ID	selection_import_t02	-
DOCK_REPORT_ID	selection_import_t09	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:ASN65;A:ILE61;A:ILE8;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:PRO88;B:THR180;B:TRP47;B:TYR162;B:VAL30;B:VAL31;B:VAL49;B:VAL87	-
DOCK_SCAFFOLD	C(=Cc1ccccc1)C[n+]1cn(Cc2ccc(-c3ccccc3)cc2)c2ccccc21	-
DOCK_SCAFFOLD	C(=Cc1ccccc1)C[n+]1cn(Cc2ccc(-c3ccccc3)cc2)c2ccccc21	-
DOCK_SCAFFOLD	C(=Cc1ccccc1)C[n+]1cn(Cc2ccc(-c3ccccc3)cc2)c2ccccc21	-
DOCK_SCORE	-26.089900	-
DOCK_SCORE	-25.237300	-
DOCK_SCORE	-26.846900	-
DOCK_SCORE_INTER	-26.319600	-
DOCK_SCORE_INTER	-26.565900	-
DOCK_SCORE_INTER	-26.510400	-
DOCK_SCORE_INTER_KCAL	-6.286331	-
DOCK_SCORE_INTER_KCAL	-6.345159	-
DOCK_SCORE_INTER_KCAL	-6.331903	-
DOCK_SCORE_INTER_NORM	-0.774106	-
DOCK_SCORE_INTER_NORM	-0.781349	-
DOCK_SCORE_INTER_NORM	-0.779717	-
DOCK_SCORE_INTRA	0.229724	-
DOCK_SCORE_INTRA	1.328570	-
DOCK_SCORE_INTRA	-0.336504	-
DOCK_SCORE_INTRA_KCAL	0.054869	-
DOCK_SCORE_INTRA_KCAL	0.317324	-
DOCK_SCORE_INTRA_KCAL	-0.080373	-
DOCK_SCORE_INTRA_NORM	0.006757	-
DOCK_SCORE_INTRA_NORM	0.039075	-
DOCK_SCORE_INTRA_NORM	-0.009897	-
DOCK_SCORE_KCAL	-6.231468	-
DOCK_SCORE_KCAL	-6.027828	-
DOCK_SCORE_KCAL	-6.412275	-
DOCK_SCORE_NORM	-0.767349	-
DOCK_SCORE_NORM	-0.742273	-
DOCK_SCORE_NORM	-0.789614	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	T01_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T02_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T09_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C30H26ClN2O+	-
DOCK_SOURCE_FORMULA	C30H26ClN2O+	-
DOCK_SOURCE_FORMULA	C30H26ClN2O+	-
DOCK_SOURCE_HBA	1.000000	-
DOCK_SOURCE_HBA	1.000000	-
DOCK_SOURCE_HBA	1.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HBD	0.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_HEAVY_ATOMS	34.000000	-
DOCK_SOURCE_LOGP	7.019500	-
DOCK_SOURCE_LOGP	7.019500	-
DOCK_SOURCE_LOGP	7.019500	-
DOCK_SOURCE_MW	466.004000	-
DOCK_SOURCE_MW	466.004000	-
DOCK_SOURCE_MW	466.004000	-
DOCK_SOURCE_NAME	CKP-41	-
DOCK_SOURCE_NAME	CKP-41	-
DOCK_SOURCE_NAME	CKP-41	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_TPSA	18.040000	-
DOCK_SOURCE_TPSA	18.040000	-
DOCK_SOURCE_TPSA	18.040000	-
DOCK_STRAIN_DELTA	14.675303	-
DOCK_STRAIN_DELTA	19.223236	-
DOCK_STRAIN_DELTA	11.761891	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T01	-
DOCK_TARGET	T02	-
DOCK_TARGET	T09	-
EXACT_MASS	465.17281755209	Da
FORMULA	C30H26ClN2O+	-
HBA	1	-
HBD	0	-
LOGP	7.019500000000007	-
MOL_WEIGHT	466.0040000000002	g/mol
QED_SCORE	0.2360657080486705	-
ROTATABLE_BONDS	7	-
TPSA	18.04	A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection

Target	Experiment	Report	Poses	Best rank	Best score	Native overlap	Native recall	RMSD
T09	T09	selection_import_t09	1 native pose available	0.8246888350023713	-26.8469	14	0.67	-	Best pose
T02	T02	selection_import_t02	1 native pose available	1.0812370356388297	-25.2373	17	0.81	-	Best pose
T01	T01	selection_import_t01	1 native pose available	1.0920748065183272	-26.0899	14	0.67	-	Best pose

T09 — T09 1 poses · report selection_import_t09

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
252	0.8246888350023713	-0.779717	-26.8469	0	18	14	0.67	0.00	0.00	0.00	-	no	geometry warning; 15 clashes	Open pose

T02 — T02 1 poses · report selection_import_t02

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
332	1.0812370356388297	-0.781349	-25.2373	0	20	17	0.81	0.00	0.00	0.00	-	no	geometry warning; 16 clashes; 1 protein contact clash	Open pose

T01 — T01 1 poses · report selection_import_t01

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
343	1.0920748065183272	-0.774106	-26.0899	0	17	14	0.67	0.00	0.00	0.00	-	no	geometry warning; 16 clashes; 1 protein contact clash	Open pose

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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex

This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.

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Edit compound

CKP-41

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Docking across targets

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer