FAIRMol

OSA_Lib_238

ID 805

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

SMILES: c1ccc([C@H]2C[C@@]3([NH+]4CCCC4)C[C@@H](NC[NH+]4CCCC4)[C@@H]2[C@H](c2ccccc2)C3)cc1

Formula: C29H41N3+2 | MW: 431.66800000000006

LogP: 2.3796000000000017 | TPSA: 20.91

HBA/HBD: 1/3 | RotB: 6

InChIKey: QVJIOKGQFMBSOE-ZCCUTQAASA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Hinge binder (NH-C=O) Clear highlight

Bio motif

H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base

Functional group

Secondary amine

Ring system

Benzene ×2 Pyrrolidine ×2 Cyclohexane ×3

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.796142-
DOCK_BASE_INTER_RANK-0.712841-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK1.533044-
DOCK_FINAL_RANK1.602442-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.746422-
DOCK_MAX_CLASH_OVERLAP0.746441-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.486314-
DOCK_PRE_RANK1.565572-
DOCK_PRIMARY_POSE_ID901-
DOCK_PRIMARY_POSE_ID10419-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t16-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:GLY214;A:GLY215;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCC4)CC(NC[NH+]4CCCC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCC4)CC(NC[NH+]4CCCC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-24.905500-
DOCK_SCORE-23.059700-
DOCK_SCORE_INTER-25.476500-
DOCK_SCORE_INTER-22.810900-
DOCK_SCORE_INTER_KCAL-6.084960-
DOCK_SCORE_INTER_KCAL-5.448292-
DOCK_SCORE_INTER_NORM-0.796142-
DOCK_SCORE_INTER_NORM-0.712841-
DOCK_SCORE_INTRA0.571038-
DOCK_SCORE_INTRA-0.248748-
DOCK_SCORE_INTRA_KCAL0.136390-
DOCK_SCORE_INTRA_KCAL-0.059412-
DOCK_SCORE_INTRA_NORM0.017845-
DOCK_SCORE_INTRA_NORM-0.007773-
DOCK_SCORE_KCAL-5.948579-
DOCK_SCORE_KCAL-5.507717-
DOCK_SCORE_NORM-0.778297-
DOCK_SCORE_NORM-0.720614-
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_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC29H41N3+2-
DOCK_SOURCE_FORMULAC29H41N3+2-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP2.379600-
DOCK_SOURCE_LOGP2.379600-
DOCK_SOURCE_MW431.668000-
DOCK_SOURCE_MW431.668000-
DOCK_SOURCE_NAMEOSA_Lib_238-
DOCK_SOURCE_NAMEOSA_Lib_238-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA20.910000-
DOCK_SOURCE_TPSA20.910000-
DOCK_STRAIN_DELTA33.142050-
DOCK_STRAIN_DELTA27.803610-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT16-
EXACT_MASS431.32895115218Da
FORMULAC29H41N3+2-
HBA1-
HBD3-
LOGP2.3796000000000017-
MOL_WEIGHT431.66800000000006g/mol
QED_SCORE0.6418138340968679-
ROTATABLE_BONDS6-
TPSA20.91A^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
 1.5330440062416233 -24.9055 18 0.86 - Best pose
T16 T16 selection_import_t16 1
native pose available
 1.6024421340643777 -23.0597 7 0.58 - 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
223 1.5330440062416233 -0.796142 -24.9055 1 21 18 0.86 0.00 0.00 0.00 - no geometry warning; 13 clashes; 5 protein contact clashes; 1 cofactor-context clash; high strain Δ 33.1 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
254 1.6024421340643777 -0.712841 -23.0597 2 13 7 0.58 - - - - no geometry warning; 14 clashes; 4 protein contact clashes; moderate strain Δ 27.8 Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

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

Loading…

ADMET Profile

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

Loading…

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.
Loading…