FAIRMol

OSA_Lib_316

ID 46

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (40)
2D structure

SMILES: CN(Cc1ccc(C[NH3+])cc1)[C@]12C[NH2+]C[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C29H37N3+2 | MW: 427.63600000000025

LogP: 3.1537000000000015 | TPSA: 47.49

HBA/HBD: 1/2 | RotB: 6

InChIKey: KSVUPHFVPCNRTK-DZUOILHNSA-P

Recognized patterns

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

Bio motif

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

Functional group

Tertiary amine

Ring system

Benzene ×3 Cyclohexane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.799707-
DOCK_BASE_INTER_RANK-0.618290-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK3.087315-
DOCK_FINAL_RANK3.885464-
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:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN2451-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLY2461-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR691-
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_OVERLAP0.614085-
DOCK_MAX_CLASH_OVERLAP0.613118-
DOCK_POSE_COUNT20-
DOCK_POSE_COUNT20-
DOCK_PRE_RANK2.788791-
DOCK_PRE_RANK3.571797-
DOCK_PRIMARY_POSE_ID1820-
DOCK_PRIMARY_POSE_ID37240-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:ASP22;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA67;A:ALA90;A:ARG74;A:ASN208;A:ASN245;A:GLY246;A:GLY66;A:GLY85;A:LEU73;A:LYS211;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88-
DOCK_SCAFFOLDc1ccc(CNC23C[NH2+]CC(C(c4ccccc4)C2)C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C[NH2+]C23CNCC(C(c4ccccc4)C2)C(c2ccccc2)C3)cc1-
DOCK_SCORE-26.210000-
DOCK_SCORE-19.655400-
DOCK_SCORE_INTER-25.590600-
DOCK_SCORE_INTER-19.785300-
DOCK_SCORE_INTER_KCAL-6.112212-
DOCK_SCORE_INTER_KCAL-4.725640-
DOCK_SCORE_INTER_NORM-0.799707-
DOCK_SCORE_INTER_NORM-0.618290-
DOCK_SCORE_INTRA-0.619412-
DOCK_SCORE_INTRA0.129926-
DOCK_SCORE_INTRA_KCAL-0.147944-
DOCK_SCORE_INTRA_KCAL0.031032-
DOCK_SCORE_INTRA_NORM-0.019357-
DOCK_SCORE_INTRA_NORM0.004060-
DOCK_SCORE_KCAL-6.260154-
DOCK_SCORE_KCAL-4.694614-
DOCK_SCORE_NORM-0.819064-
DOCK_SCORE_NORM-0.614230-
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_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC29H37N3+2-
DOCK_SOURCE_FORMULAC29H37N3+2-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP3.153700-
DOCK_SOURCE_LOGP2.762800-
DOCK_SOURCE_MW427.636000-
DOCK_SOURCE_MW427.636000-
DOCK_SOURCE_NAMEOSA_Lib_316-
DOCK_SOURCE_NAMEOSA_Lib_316-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA47.490000-
DOCK_SOURCE_TPSA44.110000-
DOCK_STRAIN_DELTA16.975388-
DOCK_STRAIN_DELTA17.227784-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT16-
EXACT_MASS427.29765102418Da
FORMULAC29H37N3+2-
HBA1-
HBD2-
LOGP3.1537000000000015-
MOL_WEIGHT427.63600000000025g/mol
QED_SCORE0.6237736439100829-
ROTATABLE_BONDS6-
TPSA47.49A^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 20
native pose available
 3.0873147316068676 -26.21 13 0.62 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 20
native pose available
 3.8854638222225866 -19.6554 8 0.67 - Best pose
T02 — T02 20 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
1820 3.0873147316068676 -0.799707 -26.21 4 16 13 0.62 0.60 0.60 0.60 - no geometry warning; 14 clashes; 2 protein contact clashes; moderate strain Δ 17.0 Open pose
1826 3.824957222869213 -0.859695 -26.1314 2 22 18 0.86 0.20 0.20 0.20 - no geometry warning; 14 clashes; 4 protein contact clashes; moderate strain Δ 17.2 Open pose
1817 4.128621343384571 -0.850258 -23.1895 3 25 18 0.86 0.20 0.20 0.20 - no geometry warning; 17 clashes; 3 protein contact clashes; moderate strain Δ 19.5 Open pose
1836 4.275567781699997 -0.806615 -26.0129 4 18 13 0.62 0.60 0.60 0.60 - no geometry warning; 13 clashes; 7 protein contact clashes; moderate strain Δ 16.7 Open pose
1822 4.2889157385602426 -0.774953 -23.7384 2 21 18 0.86 0.20 0.20 0.20 - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 21.6 Open pose
1824 4.445383240142422 -0.705933 -21.9137 3 18 13 0.62 0.60 0.60 0.60 - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 20.6 Open pose
1819 5.2470224016730445 -0.718664 -22.8971 2 17 15 0.71 0.40 0.40 0.40 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 20.9 Open pose
1829 5.4982709040767626 -0.830526 -24.8655 3 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 15 clashes; 9 protein contact clashes; moderate strain Δ 19.3 Open pose
1823 5.759054434554621 -0.649878 -20.097 1 20 16 0.76 0.00 0.00 0.00 - no geometry warning; 14 clashes; 10 protein contact clashes; moderate strain Δ 19.1 Open pose
1831 4.868731320588221 -0.849894 -24.852 2 23 18 0.86 0.20 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 17.4 Open pose
1833 5.790715540986577 -0.918628 -24.7265 2 25 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 19.3 Open pose
1834 7.520409340842597 -0.798038 -22.265 2 20 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 21.8 Open pose
1825 55.35308143570106 -0.95211 -26.4296 2 24 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1821 55.385001905211006 -0.820604 -22.7456 3 24 18 0.86 0.20 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1827 56.5426298911323 -0.829254 -21.7032 2 22 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1818 56.62615414190413 -0.833426 -22.0339 3 21 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1830 56.89694595961476 -0.854552 -25.753 3 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1828 57.8229883523564 -0.896454 -25.7311 4 22 18 0.86 0.20 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1835 58.61324076572612 -0.858152 -25.5963 3 20 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
1832 61.4223302503119 -0.821436 -18.752 3 23 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 3 protein clashes Open pose
T16 — T16 20 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
2599 3.8854638222225866 -0.61829 -19.6554 1 17 8 0.67 - - - - no geometry warning; 14 clashes; 4 protein contact clashes; moderate strain Δ 17.2 Open pose
2597 4.819925707746498 -0.680349 -20.2413 3 18 8 0.67 - - - - no geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 20.3 Open pose
2592 4.852711294853894 -0.712229 -20.7958 2 14 5 0.42 - - - - no geometry warning; 12 clashes; 9 protein contact clashes; moderate strain Δ 18.3 Open pose
2590 5.038977795252023 -0.716581 -21.7443 4 19 9 0.75 - - - - no geometry warning; 15 clashes; 7 protein contact clashes; moderate strain Δ 18.5 Open pose
2587 5.316302064541769 -0.713079 -20.0262 2 15 8 0.67 - - - - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 21.9 Open pose
2585 5.320856364855879 -0.671865 -20.4063 3 13 6 0.50 - - - - no geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 21.2 Open pose
2602 5.4037110733615 -0.732691 -22.5646 3 16 7 0.58 - - - - no geometry warning; 14 clashes; 10 protein contact clashes; moderate strain Δ 16.9 Open pose
2586 6.111573804814452 -0.679951 -22.1467 3 14 7 0.58 - - - - no geometry warning; 14 clashes; 11 protein contact clashes; moderate strain Δ 19.7 Open pose
2589 6.136116878864004 -0.784894 -24.4754 5 15 7 0.58 - - - - no geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 25.6 Open pose
2591 6.932564572509653 -0.633643 -19.772 2 13 7 0.58 - - - - no geometry warning; 13 clashes; 15 protein contact clashes; moderate strain Δ 20.0 Open pose
2601 6.281068739055388 -0.729568 -23.0399 4 13 6 0.50 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 19.4 Open pose
2600 6.522387069682688 -0.686976 -20.7038 4 15 7 0.58 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 17.9 Open pose
2595 54.80249632206935 -0.680124 -20.439 4 16 10 0.83 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2598 55.119945462574634 -0.803506 -22.6266 3 16 9 0.75 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2596 56.041517249137755 -0.674563 -19.2202 2 16 7 0.58 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2584 56.34635024524938 -0.76033 -22.5302 4 15 7 0.58 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
2603 56.58447354203648 -0.681082 -20.8345 2 12 7 0.58 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2588 56.68354054473622 -0.779002 -22.0443 4 16 8 0.67 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2594 57.12100818982161 -0.763231 -22.4197 3 16 10 0.83 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
2593 57.15210858361144 -0.691897 -22.6977 2 15 9 0.75 - - - - yes excluded; geometry warning; 13 clashes; 2 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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