Ligand profile
CHEMBL507917
Bioactivity hit from ChEMBL on a similar protein.
Bound to: P35318
Via homolog
pchembl
8.74
~1.8 nM
Mol. weight
3493.09 Da
Permeability
Check
PAINS
Clean
Identifiers
Database identifiers and provenance.
- Ligand ID
CHEMBL507917- UniProt (similar protein)
P06881- pchembl
- 8.740 (~1.8 nM)
- Target protein
- P35318
Structure
2D representation rendered from SMILES.
Physicochemical properties
Computed with RDKit from SMILES.
Molecular weight
3493.09 Da
LogP (Crippen)
-11.37
H-bond donors
48
H-bond acceptors
43
TPSA
1353.98 Ų
Rotatable bonds
96
Aromatic rings
6 / 9
Heavy atoms
249
Fraction sp³ C
0.59
Formula
C₁₆₃H₂₅₁N₄₇O₃₉
Drug-likeness
Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.
Permeability proxy
Check
Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.
- TPSA ≤ 90 Ų 1354.0
- −1 ≤ LogP ≤ 5 -11.37
Lipinski's Rule of Five
Fail
3 violations
- MW ≤ 500 Da 3493.1
- LogP ≤ 5 -11.37
- H-bond donors ≤ 5 48
- H-bond acceptors ≤ 10 43
Veber's rules
Fail
- Rotatable bonds ≤ 10 96
- TPSA ≤ 140 Ų 1354.0
PAINS
Clean
No PAINS structural alerts detected.
Chemical representations
Canonical representations for cheminformatics workflows.
SMILES
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(C)C
InChI
InChI=1S/C163H251N47O39/c1-83(2)64-108(186-124(218)78-181-136(225)101-49-32-34-58-174-122(216)56-55-106(192-156(245)130(88(11)12)205-150(239)113(185-93(19)214)70-97-74-178-100-47-30-29-46-99(97)100)142(231)197-114(71-98-75-173-82-183-98)147(236)189-103(50-35-59-175-161(167)168)140(229)194-109(65-84(3)4)145(234)187-101)144(233)195-110(66-85(5)6)146(235)202-118(81-212)152(241)190-104(51-36-60-176-162(169)170)141(230)201-117(80-211)137(226)180-76-123(217)179-77-125(219)203-129(87(9)10)158(247)206-131(89(13)14)157(246)191-105(52-37-61-177-163(171)172)138(227)188-102(48-31-33-57-164)139(228)198-115(72-121(165)215)148(237)196-112(69-96-44-27-22-28-45-96)149(238)207-132(90(15)16)160(249)210-63-39-54-120(210)154(243)208-133(92(18)213)159(248)200-116(73-127(221)222)151(240)204-128(86(7)8)155(244)182-79-126(220)209-62-38-53-119(209)153(242)199-111(68-95-42-25-21-26-43-95)143(232)184-91(17)135(224)193-107(134(166)223)67-94-40-23-20-24-41-94/h20-30,40-47,74-75,82-92,101-120,128-133,178,211-213H,31-39,48-73,76-81,164H2,1-19H3,(H2,165,215)(H2,166,223)(H,173,183)(H,174,216)(H,179,217)(H,180,226)(H,181,225)(H,182,244)(H,184,232)(H,185,214)(H,186,218)(H,187,234)(H,188,227)(H,189,236)(H,190,241)(H,191,246)(H,192,245)(H,193,224)(H,194,229)(H,195,233)(H,196,237)(H,197,231)(H,198,228)(H,199,242)(H,200,248)(H,201,230)(H,202,235)(H,203,219)(H,204,240)(H,205,239)(H,206,247)(H,207,238)(H,208,243)(H,221,222)(H4,167,168,175)(H4,169,170,176)(H4,171,172,177)/t91-,92+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,128-,129-,130-,131-,132-,133-/m0/s1InChI=1S/C163H251N47O39/c1-83(2)64-108(186-124(218)78-181-136(225)101-49-32-34-58-174-122(216)56-55-106(192-156(245)130(88(11)12)205-150(239)113(185-93(19)214)70-97-74-178-100-47-30-29-46-99(97)100)142(231)197-114(71-98-75-173-82-183-98)147(236)189-103(50-35-59-175-161(167)168)140(229)194-109(65-84(3)4)145(234)187-101)144(233)195-110(66-85(5)6)146(235)202-118(81-212)152(241)190-104(51-36-60-176-162(169)170)141(230)201-117(80-211)137(226)180-76-123(217)179-77-125(219)203-129(87(9)10)158(247)206-131(89(13)14)157(246)191-105(52-37-61-177-163(171)172)138(227)188-102(48-31-33-57-164)139(228)198-115(72-121(165)215)148(237)196-112(69-96-44-27-22-28-45-96)149(238)207-132(90(15)16)160(249)210-63-39-54-120(210)154(243)208-133(92(18)213)159(248)200-116(73-127(221)222)151(240)204-128(86(7)8)155(244)182-79-126(220)209-62-38-53-119(209)153(242)199-111(68-95-42-25-21-26-43-95)143(232)184-91(17)135(224)193-107(134(166)223)67-94-40-23-20-24-41-94/h20-30,40-47,74-75,82-92,101-120,128-133,178,211-213H,31-39,48-73,76-81,164H2,1-19H3,(H2,165,215)(H2,166,223)(H,173,183)(H,174,216)(H,179,217)(H,180,226)(H,181,225)(H,182,244)(H,184,232)(H,185,214)(H,186,218)(H,187,234)(H,188,227)(H,189,236)(H,190,241)(H,191,246)(H,192,245)(H,193,224)(H,194,229)(H,195,233)(H,196,237)(H,197,231)(H,198,228)(H,199,242)(H,200,248)(H,201,230)(H,202,235)(H,203,219)(H,204,240)(H,205,239)(H,206,247)(H,207,238)(H,208,243)(H,221,222)(H4,167,168,175)(H4,169,170,176)(H4,171,172,177)/t91-,92+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,128-,129-,130-,131-,132-,133-/m0/s1
InChIKey
WKDDGDRRQCFTNX-BCDASJHGSA-NWKDDGDRRQCFTNX-BCDASJHGSA-N
Provenance
Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.
- Method
- LigQ domain
- Source
- ChEMBL
- Binding sites
- PF00214
External resources
Open this ligand in third-party databases and cheminformatics tools.
- ChEMBL ChEMBL compound CHEMBL507917 →
- UniProt UniProt P06881 (homolog) →
- PubChem PubChem (by InChIKey) →
- Cheminformatics SwissADME prediction →
- Cheminformatics SwissTargetPrediction →
- Web Google Scholar (search “CHEMBL507917”) →
Other ligands for this protein
Quick navigation to other ligands bound to P35318.
ChEMBL 99
Compounds with measured inhibitory activity on this target (higher pchembl = more potent).
Compound
Potency (pchembl)
ZINC 50
Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).
Compound
Similarity (Tanimoto)