FAIRMol

OSA_Lib_90

ID 2831

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
2D structure

SMILES: [NH3+][C@H]1C[C@]2([NH+]3CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2

Formula: C24H32N2+2 | MW: 348.5340000000001

LogP: 2.3957000000000015 | TPSA: 32.08

HBA/HBD: -/2 | RotB: 3

InChIKey: IYAJPJISYGDBLQ-OEYYQIPYSA-P

Recognized patterns

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

Bio motif

H-bond acceptor N H-bond donor ×2 Gatekeeper aromatic ×2

Ring system

Benzene ×2 Pyrrolidine Cyclohexane ×3
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.789224-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK3.048815-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.736817-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK2.763294-
DOCK_PRIMARY_POSE_ID35953-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN208;A:GLY214;A:GLY215;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCC4)CCC2C(c2ccccc2)C3)cc1-
DOCK_SCORE-19.279700-
DOCK_SCORE_INTER-20.519800-
DOCK_SCORE_INTER_KCAL-4.901072-
DOCK_SCORE_INTER_NORM-0.789224-
DOCK_SCORE_INTRA1.240100-
DOCK_SCORE_INTRA_KCAL0.296193-
DOCK_SCORE_INTRA_NORM0.047696-
DOCK_SCORE_KCAL-4.604879-
DOCK_SCORE_NORM-0.741528-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC24H32N2+2-
DOCK_SOURCE_HBA0.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP2.395700-
DOCK_SOURCE_MW348.534000-
DOCK_SOURCE_NAMEOSA_Lib_90-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA32.080000-
DOCK_STRAIN_DELTA16.758691-
DOCK_STRAIN_OK0-
DOCK_TARGETT16-
EXACT_MASS348.25545186418Da
FORMULAC24H32N2+2-
HBA0-
HBD2-
LOGP2.3957000000000015-
MOL_WEIGHT348.5340000000001g/mol
QED_SCORE0.8537858798964-
ROTATABLE_BONDS3-
TPSA32.08A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
T16 T16 dockmulti_91311c650f2e_T16 16
native pose available
 3.04881531146618 -19.2797 7 0.58 - Best pose
T16 — T16 16 poses · report dockmulti_91311c650f2e_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
1312 3.04881531146618 -0.789224 -19.2797 3 13 7 0.58 - - - - no geometry warning; 12 clashes; 2 protein contact clashes; moderate strain Δ 16.8 Open pose
1324 3.335456433991353 -0.881207 -21.8722 4 13 7 0.58 - - - - no geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 17.7 Open pose
1315 3.832949461622242 -0.869764 -22.5535 3 14 9 0.75 - - - - no geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 15.2 Open pose
1322 3.838562660346953 -0.825348 -21.2745 4 12 7 0.58 - - - - no geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 13.5 Open pose
1318 3.964568238201872 -0.700693 -18.0911 4 10 5 0.42 - - - - no geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 16.3 Open pose
1326 4.017280272361394 -0.760736 -18.8783 3 13 8 0.67 - - - - no geometry warning; 13 clashes; 5 protein contact clashes; moderate strain Δ 16.8 Open pose
1313 53.73537365533876 -0.780042 -18.9905 3 13 7 0.58 - - - - no geometry warning; 13 clashes; 5 protein contact clashes Open pose
1320 53.92370550138362 -0.954734 -23.2526 4 13 7 0.58 - - - - no geometry warning; 13 clashes; 7 protein contact clashes Open pose
1321 54.095948950114774 -0.770125 -18.4558 2 13 7 0.58 - - - - no geometry warning; 14 clashes; 6 protein contact clashes Open pose
1323 54.229993089198935 -0.738022 -17.9146 3 12 8 0.67 - - - - no geometry warning; 13 clashes; 7 protein contact clashes Open pose
1316 54.24618337723126 -0.791883 -19.2566 2 14 8 0.67 - - - - no geometry warning; 13 clashes; 7 protein contact clashes Open pose
1325 55.003938327992266 -0.77134 -19.0864 2 13 7 0.58 - - - - no geometry warning; 12 clashes; 10 protein contact clashes Open pose
1327 55.06958616550822 -0.752956 -19.0502 2 15 10 0.83 - - - - no geometry warning; 14 clashes; 9 protein contact clashes Open pose
1314 54.23087636810456 -0.874766 -22.0134 4 12 7 0.58 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
1317 55.793383662147505 -0.757032 -16.132 2 14 9 0.75 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1319 57.66482927389143 -0.902158 -21.5772 3 14 8 0.67 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose

Heterocycles & Functional Groups

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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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