FAIRMol

OSA_Lib_227

ID 3617

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

SMILES: C[NH+]1CCN(CCC[N@@H+]2CC[C@]3([NH+]4CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1

Formula: C32H49N4+3 | MW: 489.77200000000016

LogP: 0.6429000000000058 | TPSA: 16.560000000000002

HBA/HBD: 1/3 | RotB: 7

InChIKey: SCRWMWINBILFRQ-SEVDZJIVSA-Q

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond donor Clear highlight

Bio motif

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

Functional group

Tertiary amine

Ring system

Benzene ×2 Piperazine Pyrrolidine Cyclohexane Azepane ×2 Hexahydropyrimidine Tetrahydropyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.667348-
DOCK_BASE_INTER_RANK-0.662206-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK0.921661-
DOCK_FINAL_RANK3.356454-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN2451-
DOCK_IFP::A:ASP691-
DOCK_IFP::A:ASP721-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU681-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:SER751-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.613072-
DOCK_MAX_CLASH_OVERLAP0.614032-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.893359-
DOCK_PRE_RANK3.325167-
DOCK_PRIMARY_POSE_ID6938-
DOCK_PRIMARY_POSE_ID10410-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t16-
DOCK_RESIDUE_CONTACTSA:ASN193;A:ASP69;A:ASP72;A:GLN220;A:GLU192;A:GLU68;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PRO223;A:SER75;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:ASN245;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TYR210;A:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCC4)CC[NH+](CCCN4CC[NH2+]CC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCC4)CC[NH+](CCCN4CC[NH2+]CC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-22.460300-
DOCK_SCORE-22.464300-
DOCK_SCORE_INTER-24.024500-
DOCK_SCORE_INTER-23.839400-
DOCK_SCORE_INTER_KCAL-5.738156-
DOCK_SCORE_INTER_KCAL-5.693945-
DOCK_SCORE_INTER_NORM-0.667348-
DOCK_SCORE_INTER_NORM-0.662206-
DOCK_SCORE_INTRA1.564280-
DOCK_SCORE_INTRA1.375070-
DOCK_SCORE_INTRA_KCAL0.373622-
DOCK_SCORE_INTRA_KCAL0.328430-
DOCK_SCORE_INTRA_NORM0.043452-
DOCK_SCORE_INTRA_NORM0.038196-
DOCK_SCORE_KCAL-5.364553-
DOCK_SCORE_KCAL-5.365508-
DOCK_SCORE_NORM-0.623896-
DOCK_SCORE_NORM-0.624009-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC32H49N4+3-
DOCK_SOURCE_FORMULAC32H49N4+3-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP0.642900-
DOCK_SOURCE_LOGP0.642900-
DOCK_SOURCE_MW489.772000-
DOCK_SOURCE_MW489.772000-
DOCK_SOURCE_NAMEOSA_Lib_227-
DOCK_SOURCE_NAMEOSA_Lib_227-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA16.560000-
DOCK_SOURCE_TPSA16.560000-
DOCK_STRAIN_DELTA22.400531-
DOCK_STRAIN_DELTA24.390308-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT11-
DOCK_TARGETT16-
EXACT_MASS489.39407682827004Da
FORMULAC32H49N4+3-
HBA1-
HBD3-
LOGP0.6429000000000058-
MOL_WEIGHT489.77200000000016g/mol
QED_SCORE0.5205035347566579-
ROTATABLE_BONDS7-
TPSA16.560000000000002A^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
T11 T11 selection_import_t11 1
native pose available
 0.9216609045086493 -22.4603 13 0.72 - Best pose
T16 T16 selection_import_t16 1
native pose available
 3.3564535330392746 -22.4643 10 0.83 - Best pose
T11 — T11 1 poses · report selection_import_t11
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
164 0.9216609045086493 -0.667348 -22.4603 2 17 13 0.72 0.00 0.00 0.00 - no geometry warning; 11 clashes; 2 protein contact clashes; moderate strain Δ 22.4 Open pose
T16 — T16 1 poses · report selection_import_t16
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
245 3.3564535330392746 -0.662206 -22.4643 2 15 10 0.83 - - - - no geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 24.4 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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