FAIRMol

OSA_Lib_87

ID 287

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: CN1CCN(CC(=O)O[C@@H]2C[C@]3([NH+]4CCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1

Formula: C31H42N3O2+ | MW: 488.69600000000054

LogP: 2.944400000000001 | TPSA: 37.220000000000006

HBA/HBD: 4/1 | RotB: 6

InChIKey: OUNJNJICLLAMIU-FJERYMDHSA-O

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 ×2 H-bond acceptor O ×2 H-bond donor Gatekeeper aromatic ×2 β-Turn mimetic ×2 Metal chelator Retro-amide P-gp efflux flag ×2

Functional group

Carbonyl Ester Tertiary amine ×2 Ether

Ring system

Benzene ×2 Pyrrolidine Cyclohexane ×3
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.550656-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENT_ID1-
DOCK_FINAL_RANK5.370929-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.739529-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK4.851685-
DOCK_PRIMARY_POSE_ID1156-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;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_SCAFFOLDO=C(CN1CCNCC1)OC1CC2([NH+]3CCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-15.109000-
DOCK_SCORE_INTER-19.823600-
DOCK_SCORE_INTER_KCAL-4.734788-
DOCK_SCORE_INTER_NORM-0.550656-
DOCK_SCORE_INTRA4.714620-
DOCK_SCORE_INTRA_KCAL1.126068-
DOCK_SCORE_INTRA_NORM0.130962-
DOCK_SCORE_KCAL-3.608724-
DOCK_SCORE_NORM-0.419694-
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_T02_top1000.sdf-
DOCK_SOURCE_FORMULAC31H42N3O2+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP2.944400-
DOCK_SOURCE_MW488.696000-
DOCK_SOURCE_NAMEOSA_Lib_87-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA37.220000-
DOCK_STRAIN_DELTA20.654060-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
EXACT_MASS488.32715400409Da
FORMULAC31H42N3O2+-
HBA4-
HBD1-
LOGP2.944400000000001-
MOL_WEIGHT488.69600000000054g/mol
QED_SCORE0.6348208211642143-
ROTATABLE_BONDS6-
TPSA37.220000000000006A^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
T02 T02 dockmulti_91311c650f2e_T02 24
native pose available
 5.3709290324329695 -15.109 17 0.81 - Best pose
T02 — T02 24 poses · report dockmulti_91311c650f2e_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
1156 5.3709290324329695 -0.550656 -15.109 0 20 17 0.81 0.00 0.00 0.00 - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 20.7 Open pose
1143 5.994749860456529 -0.693298 -20.6459 2 20 16 0.76 0.00 0.00 0.00 - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 38.1 Open pose
1142 6.140436995124194 -0.654868 -19.1632 1 19 17 0.81 0.20 0.20 0.20 - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 36.5 Open pose
1150 6.213173249337291 -0.60222 -21.7466 0 21 17 0.81 0.00 0.00 0.00 - no geometry warning; 14 clashes; 11 protein contact clashes; moderate strain Δ 19.8 Open pose
1140 6.831824195491699 -0.601426 -18.8562 1 18 16 0.76 0.20 0.20 0.20 - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 38.4 Open pose
1158 7.29218874991262 -0.509455 -17.8745 1 15 12 0.57 0.00 0.00 0.00 - no geometry warning; 15 clashes; 13 protein contact clashes; high strain Δ 22.0 Open pose
1139 55.39653867829376 -0.587107 -19.3193 1 21 18 0.86 0.00 0.00 0.00 - no geometry warning; 19 clashes; 7 protein contact clashes Open pose
1144 55.40786625096253 -0.706021 -12.2414 2 19 15 0.71 0.00 0.00 0.00 - no geometry warning; 17 clashes; 8 protein contact clashes Open pose
1155 5.8442150478656645 -0.689296 -23.2479 2 20 18 0.86 0.20 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 20.9 Open pose
1147 6.586069313395369 -0.691163 -22.778 1 21 18 0.86 0.20 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 21.5 Open pose
1151 6.5895575386782514 -0.649408 -18.1529 1 19 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 20.4 Open pose
1159 55.8028148141588 -0.641048 -17.6935 1 20 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1148 56.14960401798292 -0.559651 -15.6027 0 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1160 56.59817530417542 -0.696271 -11.367 2 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1153 56.75734536693511 -0.487682 -17.5006 0 16 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1152 57.2197522411564 -0.619698 -12.7051 1 19 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1157 57.36949336558142 -0.534168 -15.7096 1 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1141 58.06926845329644 -0.615657 -18.0588 2 20 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1154 58.192520231398056 -0.572337 -17.1897 0 20 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1145 58.22371591983476 -0.502335 -20.4497 0 14 10 0.48 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
1146 58.37647200814615 -0.583226 -19.5143 0 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
1149 58.91946296881885 -0.522857 -18.5279 0 18 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 21 clashes; 1 protein clash Open pose
1137 59.16085453786904 -0.600063 -8.64062 0 21 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
1138 61.00934880824799 -0.678656 -24.2355 1 21 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 3 protein clashes 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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⚗ AI Structural Analysis

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