FAIRMol

OSA_Lib_252

ID 731

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: c1ccc([C@@H]2C[C@]3([NH+]4CCCC4)C[C@@H](c4ccccc4)[C@H]2CN(CCN2CCc4ccccc4C2)C3)cc1

Formula: C35H44N3+ | MW: 506.7580000000003

LogP: 4.755400000000004 | TPSA: 10.920000000000002

HBA/HBD: 2/1 | RotB: 6

InChIKey: SJXKDMDNNAKOSO-BBACVFHCSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Gatekeeper aromatic Clear highlight

Bio motif

H-bond acceptor N ×2 H-bond donor Gatekeeper aromatic ×3 β-Turn mimetic P-gp efflux flag ×2

Functional group

Tertiary amine ×2

Ring system

Benzene ×3 Pyrrolidine Cyclohexane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.699430-
DOCK_BASE_INTER_RANK-0.763312-
DOCK_BASE_INTER_RANK-0.636106-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK1.031461-
DOCK_FINAL_RANK1.371942-
DOCK_FINAL_RANK1.312832-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO501-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.625007-
DOCK_MAX_CLASH_OVERLAP0.625032-
DOCK_MAX_CLASH_OVERLAP0.624908-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.981824-
DOCK_PRE_RANK1.325513-
DOCK_PRE_RANK1.277697-
DOCK_PRIMARY_POSE_ID906-
DOCK_PRIMARY_POSE_ID1570-
DOCK_PRIMARY_POSE_ID11735-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO50;A:PRO88;A:PRO93;A:SER86;A:THR54;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCC4)CC(c4ccccc4)C2CN(CCN2CCc4ccccc4C2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCC4)CC(c4ccccc4)C2CN(CCN2CCc4ccccc4C2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCC4)CC(c4ccccc4)C2CN(CCN2CCc4ccccc4C2)C3)cc1-
DOCK_SCORE-29.831400-
DOCK_SCORE-22.758500-
DOCK_SCORE-23.237900-
DOCK_SCORE_INTER-26.578300-
DOCK_SCORE_INTER-29.005800-
DOCK_SCORE_INTER-24.172000-
DOCK_SCORE_INTER_KCAL-6.348121-
DOCK_SCORE_INTER_KCAL-6.927919-
DOCK_SCORE_INTER_KCAL-5.773386-
DOCK_SCORE_INTER_NORM-0.699430-
DOCK_SCORE_INTER_NORM-0.763312-
DOCK_SCORE_INTER_NORM-0.636106-
DOCK_SCORE_INTRA-3.253060-
DOCK_SCORE_INTRA6.247380-
DOCK_SCORE_INTRA0.934147-
DOCK_SCORE_INTRA_KCAL-0.776980-
DOCK_SCORE_INTRA_KCAL1.492162-
DOCK_SCORE_INTRA_KCAL0.223117-
DOCK_SCORE_INTRA_NORM-0.085607-
DOCK_SCORE_INTRA_NORM0.164405-
DOCK_SCORE_INTRA_NORM0.024583-
DOCK_SCORE_KCAL-7.125111-
DOCK_SCORE_KCAL-5.435777-
DOCK_SCORE_KCAL-5.550279-
DOCK_SCORE_NORM-0.785037-
DOCK_SCORE_NORM-0.598907-
DOCK_SCORE_NORM-0.611524-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC35H44N3+-
DOCK_SOURCE_FORMULAC35H44N3+-
DOCK_SOURCE_FORMULAC35H44N3+-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_LOGP4.755400-
DOCK_SOURCE_LOGP4.755400-
DOCK_SOURCE_LOGP4.755400-
DOCK_SOURCE_MW506.758000-
DOCK_SOURCE_MW506.758000-
DOCK_SOURCE_MW506.758000-
DOCK_SOURCE_NAMEOSA_Lib_252-
DOCK_SOURCE_NAMEOSA_Lib_252-
DOCK_SOURCE_NAMEOSA_Lib_252-
DOCK_SOURCE_RINGS8.000000-
DOCK_SOURCE_RINGS8.000000-
DOCK_SOURCE_RINGS8.000000-
DOCK_SOURCE_TPSA10.920000-
DOCK_SOURCE_TPSA10.920000-
DOCK_SOURCE_TPSA10.920000-
DOCK_STRAIN_DELTA34.595462-
DOCK_STRAIN_DELTA32.988850-
DOCK_STRAIN_DELTA26.780157-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT18-
EXACT_MASS506.35297482808994Da
FORMULAC35H44N3+-
HBA2-
HBD1-
LOGP4.755400000000004-
MOL_WEIGHT506.7580000000003g/mol
QED_SCORE0.5172235158221157-
ROTATABLE_BONDS6-
TPSA10.920000000000002A^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
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T02 T02 selection_import_t02 1
native pose available
 1.0314614180568737 -29.8314 18 0.86 - Best pose
T18 T18 selection_import_t18 1
native pose available
 1.312831547424018 -23.2379 9 0.69 - Best pose
T03 T03 selection_import_t03 1
native pose available
 1.3719415210297854 -22.7585 17 0.85 - Best 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.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
228 1.0314614180568737 -0.69943 -29.8314 1 18 18 0.86 0.00 0.00 0.00 - no geometry warning; 16 clashes; high strain Δ 34.6 Open pose
T18 — T18 1 poses · report selection_import_t18
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
214 1.312831547424018 -0.636106 -23.2379 1 14 9 0.69 - - - - no geometry warning; 16 clashes; 1 protein contact clash; moderate strain Δ 26.8 Open pose
T03 — T03 1 poses · report selection_import_t03
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
215 1.3719415210297854 -0.763312 -22.7585 0 20 17 0.85 0.00 0.00 0.00 - no geometry warning; 17 clashes; 2 protein contact clashes; 1 cofactor-context clash; high strain Δ 33.0 Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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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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