FAIRMol

Z19222909

ID 346

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (4)
2D structure

SMILES: Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1

Formula: C27H22N4OS | MW: 450.5670000000001

LogP: 6.358820000000005 | TPSA: 71.53

HBA/HBD: 5/1 | RotB: 6

InChIKey: DBWHYQNCIJRXTL-GOSISDBHSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

H-bond acceptor N ×4 H-bond acceptor O H-bond donor Gatekeeper aromatic ×3

Functional group

Carbonyl Ketone Sulfide

Ring system

Benzene ×3 Indole Pyrrole Isoindole
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.912299-
DOCK_BASE_INTER_RANK-0.909874-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK5.976714-
DOCK_FINAL_RANK3.451327-
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:ALA321-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.722298-
DOCK_MAX_CLASH_OVERLAP0.722359-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK5.310418-
DOCK_PRE_RANK3.231189-
DOCK_PRIMARY_POSE_ID3213-
DOCK_PRIMARY_POSE_ID6482-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:THR54;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1c[nH]c2ccccc12-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1c[nH]c2ccccc12-
DOCK_SCORE-28.609000-
DOCK_SCORE-26.505100-
DOCK_SCORE_INTER-30.105900-
DOCK_SCORE_INTER-30.025900-
DOCK_SCORE_INTER_KCAL-7.190674-
DOCK_SCORE_INTER_KCAL-7.171566-
DOCK_SCORE_INTER_NORM-0.912299-
DOCK_SCORE_INTER_NORM-0.909874-
DOCK_SCORE_INTRA1.496890-
DOCK_SCORE_INTRA3.520770-
DOCK_SCORE_INTRA_KCAL0.357526-
DOCK_SCORE_INTRA_KCAL0.840922-
DOCK_SCORE_INTRA_NORM0.045360-
DOCK_SCORE_INTRA_NORM0.106690-
DOCK_SCORE_KCAL-6.833145-
DOCK_SCORE_KCAL-6.330637-
DOCK_SCORE_NORM-0.866938-
DOCK_SCORE_NORM-0.803184-
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_T03_top1000.sdf-
DOCK_SOURCE_FORMULAC27H22N4OS-
DOCK_SOURCE_FORMULAC27H22N4OS-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP6.358820-
DOCK_SOURCE_LOGP6.358820-
DOCK_SOURCE_MW450.567000-
DOCK_SOURCE_MW450.567000-
DOCK_SOURCE_NAMEZ19222909-
DOCK_SOURCE_NAMEZ19222909-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA71.530000-
DOCK_SOURCE_TPSA71.530000-
DOCK_STRAIN_DELTA23.104942-
DOCK_STRAIN_DELTA15.668970-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
EXACT_MASS450.151432324Da
FORMULAC27H22N4OS-
HBA5-
HBD1-
LOGP6.358820000000005-
MOL_WEIGHT450.5670000000001g/mol
QED_SCORE0.24073265519669568-
ROTATABLE_BONDS6-
TPSA71.53A^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
T03 T03 dockmulti_91311c650f2e_T03 2
native pose available
 3.4513273558938944 -26.5051 16 0.80 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 2
native pose available
 5.976714066809756 -28.609 18 0.86 - Best pose
T03 — T03 2 poses · report dockmulti_91311c650f2e_T03
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
3164 3.4513273558938944 -0.909874 -26.5051 1 17 16 0.80 0.14 0.20 0.20 - no geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 15.7 Open pose
3163 4.351831755681098 -0.896333 -23.9329 1 18 16 0.80 0.14 0.20 0.20 - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 22.6 Open pose
T02 — T02 2 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
3213 5.976714066809756 -0.912299 -28.609 1 18 18 0.86 0.00 0.20 0.20 - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 23.1 Open pose
3212 5.163621443958952 -0.70021 -19.2216 1 15 14 0.67 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 13.4 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.